<?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">000206038</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-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="0.42458"
                        y3="-0.35007"
                        z3="-0.26172"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.44407"
                        y3="0.36223"
                        z3="0.26387"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.02162"
                        y3="-2.34793"
                        z3="-0.93371"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.04293"
                        y3="2.35723"
                        z3="0.93727"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.63414"
                        y3="-0.69316"
                        z3="0.57599"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.65358"
                        y3="0.70543"
                        z3="-0.57396"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.4768"
                        y3="0.56387"
                        z3="0.90272"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.49528"
                        y3="-0.55162"
                        z3="-0.9029"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.97498"
                        y3="1.3108"
                        z3="-0.34089"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.99414"
                        y3="-1.30028"
                        z3="0.33939"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.23236"
                        y3="-1.43284"
                        z3="1.86042"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.25143"
                        y3="1.44715"
                        z3="-1.85712"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.76776"
                        y3="2.55653"
                        z3="0.04435"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.78551"
                        y3="-2.54625"
                        z3="-0.0480"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.40897"
                        y3="-1.62041"
                        z3="-0.28092"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.42946"
                        y3="1.6310"
                        z3="0.2838"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.34083"
                        y3="0.26691"
                        z3="1.53074"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.86921"
                        y3="1.24712"
                        z3="1.53324"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.88681"
                        y3="-1.23383"
                        z3="-1.53373"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.35892"
                        y3="-0.25438"
                        z3="-1.53133"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.11941"
                        y3="1.59639"
                        z3="-0.98482"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.60717"
                        y3="0.64256"
                        z3="-0.96082"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.6275"
                        y3="-0.63321"
                        z3="0.95938"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.13901"
                        y3="-1.5859"
                        z3="0.98389"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.63768"
                        y3="-0.78656"
                        z3="2.52219"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.62596"
                        y3="-2.32342"
                        z3="1.64701"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.11055"
                        y3="-1.76667"
                        z3="2.42717"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.65624"
                        y3="0.80204"
                        z3="-2.51955"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.12949"
                        y3="1.78151"
                        z3="-2.42377"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.64547"
                        y3="2.33764"
                        z3="-1.6421"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.16142"
                        y3="3.26346"
                        z3="0.6228"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.1247"
                        y3="3.08685"
                        z3="-0.84688"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.64884"
                        y3="2.30864"
                        z3="0.6478"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.66547"
                        y3="-2.29857"
                        z3="-0.65318"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.14403"
                        y3="-3.07711"
                        z3="0.84227"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.17761"
                        y3="-3.25263"
                        z3="-0.62548"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
               </bondArray>
               <formula concise="C12H20N4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.15519999999992</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/C12H20N4/c1-5-7-11(3,9-13)15-16-12(4,10-14)8-6-2/h5-8H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,12,9,10,7,8,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.2,10.2,13.1,14.1,15.2,16.2/rA:36N2N2N1N1CCCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s2;s5;s6;s7;s8;s5;s6;s9;s10;s3s5;s4s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/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-5315.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=000206038.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">000206038</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">14 14 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">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 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="36">2 2 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">2 5 6 15 16 7 11 15 8 12 16 9 17 18 10 19 20 13 21 22 14 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.2402 1.5108 1.5108 1.1536 1.1536 1.5482 1.5357 1.4814 1.5482 1.5357 1.4814 1.5338 1.1087 1.1107 1.5338 1.1107 1.1087 1.526 1.1082 1.1093 1.526 1.1093 1.1082 1.0997 1.0984 1.0972 1.0997 1.0972 1.0984 1.0964 1.0968 1.0963 1.0963 1.0968 1.0964</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="62">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">2 1 1 1 1 7 7 11 2 2 2 8 8 12 5 5 5 9 9 17 6 6 6 10 10 19 7 7 7 13 13 21 8 8 8 14 14 23 5 5 5 25 25 26 6 6 6 28 28 29 9 9 9 31 31 32 10 10 10 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">5 6 7 11 15 11 15 15 8 12 16 12 16 16 9 17 18 17 18 18 10 19 20 19 20 20 13 21 22 21 22 22 14 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="62">117.1419 117.1397 111.6164 111.3263 103.8959 110.9143 110.2189 108.6128 111.6309 111.3108 103.8942 110.9162 110.2178 108.6141 113.6443 109.0411 108.7556 109.6696 109.7789 105.6365 113.6441 108.7575 109.0424 109.7784 109.6694 105.6341 111.197 110.2332 110.1733 109.7171 109.6802 105.6936 111.1974 110.1727 110.2334 109.681 109.7153 105.6946 111.207 111.8685 111.6639 107.1512 107.5061 107.1912 111.2067 111.6626 111.8686 107.5062 107.154 107.1898 111.8544 111.0169 111.8319 107.2738 107.4489 107.161 111.8335 111.0169 111.8529 107.1607 107.4486 107.2743</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="4">A63 A64 A65 A66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="4">3 4 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="4">15 16 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="4">5 6 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="4">22 23 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.21</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="4">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.2094</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.8826</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.1185</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="79">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">5 2 2 2 1 1 1 1 1 1 11 11 11 15 15 15 1 1 1 7 7 7 15 15 15 2 2 2 12 12 12 16 16 16 2 2 2 8 8 8 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">2 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="79">6 7 11 15 8 12 16 9 17 18 9 17 18 9 17 18 25 26 27 25 26 27 25 26 27 10 19 20 10 19 20 10 19 20 28 29 30 28 29 30 28 29 30 13 21 22 13 21 22 13 21 22 14 23 24 14 23 24 14 23 24 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="79">179.9935 -65.5367 58.998 175.7129 65.4474 -59.0891 -175.7972 -58.2718 179.0574 64.3289 176.9632 54.2924 -60.436 56.6407 -66.0301 179.2415 -65.1977 54.576 174.7158 59.7312 179.5049 -60.3553 -178.9965 -59.2228 60.917 58.2985 -64.3028 -179.0302 -176.9445 60.4541 -54.2732 -56.6198 -179.2211 66.0515 65.225 -174.6893 -54.5521 -59.7128 60.3729 -179.4899 179.0142 -60.9001 59.2371 178.5807 56.6698 -59.5963 -59.0951 178.994 62.7279 56.5454 -65.3655 178.3684 -178.56 59.6161 -56.6511 -56.5228 -178.3466 65.3862 59.1144 -62.7094 -178.9766 -60.3563 179.8536 60.2218 61.8541 -57.936 -177.5678 177.5343 57.7442 -61.8876 -60.149 -179.7816 60.4287 61.9605 -57.672 -177.4618 177.6414 58.0088 -61.7809</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">190</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</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">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 9316 NPrTT= 46756 LenC2= 8553 LenP2D= 27742.</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= 200 RedAO= T EigKep= 2.40D-03 NBF= 200</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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 13 out of a maximum of 190</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="102">0.00042 0.00230 0.00247 0.00294 0.00310 0.00314 0.00318 0.00422 0.00423 0.00486 0.01012 0.03162 0.03281 0.03485 0.03621 0.03629 0.03845 0.04623 0.04730 0.04850 0.04854 0.05168 0.05308 0.05521 0.05542 0.05543 0.05554 0.05564 0.05575 0.05757 0.05776 0.05925 0.06521 0.07158 0.07681 0.08180 0.08184 0.08609 0.08671 0.09922 0.10101 0.12085 0.12086 0.12453 0.12463 0.15101 0.15711 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16015 0.16071 0.16213 0.17173 0.19388 0.21270 0.21314 0.21874 0.21959 0.22060 0.22640 0.23271 0.25007 0.27823 0.28904 0.29072 0.29234 0.29482 0.29793 0.29972 0.31268 0.32398 0.32535 0.32643 0.32677 0.32728 0.32742 0.32788 0.32827 0.33687 0.33726 0.33748 0.33863 0.33866 0.33908 0.33993 0.34040 0.34054 0.34088 0.34090 0.34093 0.34114 0.34416 0.39089 0.43778 0.94033 1.22522 1.32082</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.03863625D-06.</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">0.00209590 0.00000549 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000395 0.00000023 0.00000023</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="180">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="180">2.41630 2.92333 2.92333 2.25264 2.25264 2.95234 2.93583 2.80132 2.95239 2.93581 2.80132 2.91779 2.09250 2.09231 2.91780 2.09230 2.09250 2.91646 2.09355 2.09247 2.91646 2.09247 2.09354 2.08392 2.08565 2.08400 2.08393 2.08400 2.08565 2.09035 2.08779 2.09045 2.09044 2.08779 2.09035 1.94241 1.94242 1.92247 1.90833 1.84231 1.93786 1.93481 1.91563 1.92264 1.90817 1.84233 1.93785 1.93472 1.91570 2.01000 1.88250 1.85193 1.91181 1.92501 1.87739 2.01006 1.85189 1.88250 1.92502 1.91176 1.87740 1.94748 1.91729 1.91373 1.91287 1.91364 1.85663 1.94747 1.91374 1.91732 1.91363 1.91286 1.85664 1.89781 1.93888 1.92145 1.90378 1.91015 1.89158 1.89784 1.92142 1.93890 1.91013 1.90378 1.89158 1.94182 1.93841 1.93987 1.88115 1.88035 1.87950 1.93988 1.93840 1.94182 1.87951 1.88036 1.88115 3.14158 3.15044 3.17357 3.10900 3.14122 -1.06866 1.06536 3.12497 1.07356 -1.06045 -3.12007 -1.09300 3.04944 1.04178 3.07371 0.93296 -1.07470 0.93954 -1.20121 3.07431 -1.11050 0.98476 3.08019 1.01426 3.10952 -1.07823 -3.12365 -1.02839 1.06704 1.09382 -1.04098 -3.04864 -3.07297 1.07541 -0.93225 -0.93878 -3.07358 1.20195 1.11065 -3.08007 -0.98463 -1.01421 1.07826 -3.10950 3.12377 -1.06695 1.02848 3.13098 1.00587 -1.02858 -1.02721 3.13087 1.09642 1.03593 -1.08918 -3.12363 -3.13095 1.02862 -1.00585 -1.03590 3.12367 1.08919 1.02723 -1.09638 -3.13086 -1.04436 -3.13989 1.05115 1.08330 -1.01223 -3.10438 3.11515 1.01961 -1.07253 -1.05131 3.13973 1.04420 1.07236 -1.01978 -3.11531 3.10420 1.01205 -1.08347</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="180">0.00060 -0.00030 -0.00030 0.00006 0.00006 0.00020 0.00018 0.00006 0.00017 0.00018 0.00007 0.00010 -0.00005 -0.00002 0.00009 0.00000 -0.00005 0.00006 -0.00003 -0.00003 0.00006 -0.00002 -0.00002 0.00000 -0.00002 -0.00005 -0.00002 -0.00005 -0.00003 -0.00003 -0.00001 -0.00002 -0.00003 -0.00001 -0.00003 0.00004 0.00002 0.00022 -0.00022 0.00002 0.00003 -0.00010 0.00005 0.00006 -0.00006 0.00002 0.00002 0.00001 -0.00005 0.00007 -0.00002 -0.00003 -0.00003 -0.00002 0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00002 -0.00005 0.00003 0.00004 0.00003 -0.00006 -0.00003 -0.00003 0.00005 0.00004 0.00003 -0.00001 0.00004 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00034 -0.00033 0.00005 -0.00001 0.00005 -0.00003 0.00000 -0.00003 -0.00003 -0.00006 0.00001 -0.00008 -0.00007 -0.00008 0.00004 0.00004 0.00004 0.00002 0.00003 0.00002 -0.00008 -0.00007 -0.00008 0.00007 0.00007 0.00007 -0.00001 0.00000 -0.00001 0.00002 0.00003 0.00002 0.00000 0.00001 0.00000 -0.00004 -0.00003 -0.00004 0.00003 0.00003 0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="180">0.00001 -0.00033 -0.00032 -0.00007 -0.00007 0.00005 -0.00012 -0.00003 0.00002 -0.00011 -0.00002 -0.00013 0.00003 0.00002 -0.00014 0.00003 0.00003 -0.00006 0.00000 0.00002 -0.00006 0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00003 0.00001 0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00002 0.00008 0.00007 -0.00067 0.00089 0.00010 -0.00024 -0.00014 0.00009 -0.00088 0.00111 0.00008 -0.00025 -0.00007 0.00004 -0.00010 -0.00005 -0.00006 0.00005 0.00013 0.00004 -0.00012 -0.00005 -0.00006 0.00013 0.00009 0.00002 -0.00010 0.00002 -0.00002 0.00007 0.00002 0.00001 -0.00010 -0.00003 0.00000 0.00003 0.00009 0.00000 0.00015 -0.00007 -0.00003 -0.00007 0.00000 0.00001 0.00014 -0.00001 -0.00008 0.00002 -0.00008 0.00001 0.00003 -0.00013 0.00003 0.00000 0.00005 0.00002 0.00003 -0.00012 0.00003 0.00002 0.00004 0.00000 0.00379 -0.00353 0.00001 0.00051 0.00043 -0.00735 -0.00749 -0.00689 0.00234 0.00250 0.00184 0.00035 0.00039 0.00041 -0.00017 -0.00013 -0.00011 -0.00002 0.00002 0.00003 0.00114 0.00112 0.00107 0.00075 0.00072 0.00068 0.00047 0.00045 0.00040 -0.00124 -0.00128 -0.00125 -0.00059 -0.00064 -0.00061 -0.00076 -0.00080 -0.00077 -0.00133 -0.00123 -0.00127 -0.00081 -0.00070 -0.00075 -0.00058 -0.00048 -0.00052 0.00014 0.00010 0.00009 0.00004 0.00000 -0.00001 0.00019 0.00015 0.00014 -0.00021 -0.00016 -0.00015 -0.00027 -0.00022 -0.00021 -0.00011 -0.00007 -0.00005 -0.00007 -0.00002 0.00003 -0.00006 0.00000 0.00004 0.00000 0.00006 0.00010 -0.00003 0.00001 0.00006 -0.00011 -0.00007 -0.00002 -0.00004 0.00000 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="180">-0.00009 0.00053 0.00053 0.00018 0.00018 -0.00022 0.00019 0.00011 -0.00020 0.00017 0.00011 0.00023 -0.00004 -0.00004 0.00024 -0.00005 -0.00004 0.00008 0.00000 -0.00002 0.00008 -0.00002 -0.00001 0.00007 0.00000 -0.00002 0.00008 -0.00002 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00003 -0.00001 -0.00016 -0.00017 0.00159 -0.00199 -0.00010 0.00043 0.00013 -0.00012 0.00172 -0.00213 -0.00009 0.00045 0.00014 -0.00015 0.00019 0.00008 0.00016 -0.00014 -0.00023 -0.00006 0.00017 0.00020 0.00008 -0.00023 -0.00018 -0.00005 0.00016 -0.00002 0.00003 -0.00014 -0.00003 0.00000 0.00016 0.00003 -0.00001 -0.00004 -0.00015 -0.00001 -0.00024 0.00013 0.00008 0.00010 -0.00004 -0.00003 -0.00026 0.00007 0.00015 -0.00005 0.00012 -0.00003 -0.00005 0.00019 -0.00003 -0.00001 -0.00008 -0.00004 -0.00003 0.00020 -0.00006 -0.00004 -0.00008 -0.00001 0.00088 -0.00137 0.00059 -0.00046 -0.00037 0.01195 0.01221 0.01101 -0.00820 -0.00847 -0.00718 -0.00192 -0.00192 -0.00198 -0.00076 -0.00077 -0.00082 -0.00100 -0.00100 -0.00105 -0.00242 -0.00236 -0.00226 -0.00148 -0.00143 -0.00133 -0.00111 -0.00106 -0.00096 0.00253 0.00257 0.00248 0.00130 0.00133 0.00125 0.00151 0.00154 0.00146 0.00253 0.00235 0.00246 0.00151 0.00133 0.00144 0.00113 0.00096 0.00107 -0.00039 -0.00030 -0.00030 -0.00026 -0.00017 -0.00018 -0.00056 -0.00047 -0.00047 0.00034 0.00026 0.00025 0.00055 0.00047 0.00046 0.00025 0.00017 0.00016 0.00009 0.00000 -0.00007 0.00007 -0.00002 -0.00008 -0.00003 -0.00012 -0.00018 0.00009 0.00002 -0.00007 0.00021 0.00014 0.00006 0.00009 0.00003 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="180">-0.00008 0.00021 0.00020 0.00012 0.00012 -0.00018 0.00007 0.00009 -0.00018 0.00007 0.00009 0.00010 -0.00001 -0.00002 0.00010 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00005 0.00001 0.00001 0.00005 0.00001 0.00001 0.00001 0.00003 0.00002 0.00002 0.00003 0.00001 -0.00008 -0.00010 0.00092 -0.00110 0.00000 0.00019 -0.00001 -0.00003 0.00084 -0.00102 -0.00001 0.00019 0.00007 -0.00011 0.00009 0.00003 0.00010 -0.00010 -0.00011 -0.00002 0.00005 0.00015 0.00002 -0.00010 -0.00008 -0.00003 0.00006 0.00000 0.00001 -0.00007 -0.00001 0.00001 0.00007 0.00000 0.00000 -0.00001 -0.00006 0.00000 -0.00009 0.00007 0.00005 0.00004 -0.00004 -0.00002 -0.00012 0.00007 0.00006 -0.00003 0.00004 -0.00002 -0.00002 0.00007 0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00007 -0.00002 -0.00002 -0.00003 0.00000 0.00467 -0.00490 0.00060 0.00005 0.00007 0.00459 0.00471 0.00412 -0.00586 -0.00597 -0.00533 -0.00157 -0.00153 -0.00157 -0.00093 -0.00089 -0.00094 -0.00102 -0.00098 -0.00102 -0.00128 -0.00125 -0.00120 -0.00073 -0.00070 -0.00065 -0.00064 -0.00061 -0.00056 0.00130 0.00128 0.00124 0.00070 0.00069 0.00064 0.00075 0.00074 0.00069 0.00120 0.00112 0.00118 0.00070 0.00063 0.00069 0.00055 0.00048 0.00054 -0.00025 -0.00020 -0.00022 -0.00022 -0.00017 -0.00019 -0.00037 -0.00032 -0.00034 0.00013 0.00010 0.00010 0.00028 0.00024 0.00025 0.00014 0.00010 0.00011 0.00001 -0.00002 -0.00004 0.00001 -0.00002 -0.00004 -0.00003 -0.00006 -0.00008 0.00006 0.00003 0.00000 0.00010 0.00007 0.00004 0.00005 0.00003 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="180">2.41623 2.92354 2.92353 2.25275 2.25275 2.95217 2.93590 2.80141 2.95220 2.93587 2.80141 2.91790 2.09249 2.09229 2.91789 2.09228 2.09250 2.91648 2.09355 2.09247 2.91648 2.09247 2.09355 2.08398 2.08566 2.08401 2.08398 2.08400 2.08566 2.09036 2.08782 2.09046 2.09046 2.08782 2.09036 1.94232 1.94232 1.92339 1.90723 1.84231 1.93805 1.93480 1.91559 1.92348 1.90715 1.84232 1.93805 1.93479 1.91559 2.01009 1.88253 1.85203 1.91171 1.92490 1.87737 2.01010 1.85204 1.88252 1.92492 1.91168 1.87738 1.94754 1.91730 1.91374 1.91280 1.91363 1.85663 1.94754 1.91374 1.91732 1.91362 1.91280 1.85663 1.89772 1.93894 1.92151 1.90382 1.91011 1.89156 1.89772 1.92149 1.93896 1.91010 1.90382 1.89156 1.94180 1.93847 1.93987 1.88115 1.88033 1.87949 1.93987 1.93848 1.94180 1.87949 1.88033 1.88115 3.14625 3.14554 3.17416 3.10905 3.14129 -1.06406 1.07007 3.12909 1.06771 -1.06642 -3.12540 -1.09456 3.04791 1.04021 3.07277 0.93206 -1.07564 0.93852 -1.20220 3.07329 -1.11177 0.98351 3.07900 1.01353 3.10882 -1.07888 -3.12429 -1.02900 1.06649 1.09512 -1.03969 -3.04740 -3.07227 1.07611 -0.93160 -0.93803 -3.07284 1.20264 1.11185 -3.07894 -0.98345 -1.01351 1.07888 -3.10881 3.12432 -1.06647 1.02903 3.13073 1.00567 -1.02879 -1.02743 3.13070 1.09624 1.03556 -1.08950 -3.12396 -3.13082 1.02872 -1.00576 -1.03562 3.12392 1.08944 1.02737 -1.09628 -3.13076 -1.04435 -3.13991 1.05111 1.08331 -1.01225 -3.10442 3.11511 1.01955 -1.07261 -1.05126 3.13975 1.04420 1.07246 -1.01971 -3.11526 3.10426 1.01208 -1.08347</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000600 0.000081 0.009664 0.002095</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.631830e-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="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">2 5 6 15 16 7 11 15 8 12 16 9 17 18 10 19 20 13 21 22 14 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.2787 1.547 1.547 1.192 1.192 1.5623 1.5536 1.4824 1.5623 1.5536 1.4824 1.544 1.1073 1.1072 1.544 1.1072 1.1073 1.5433 1.1079 1.1073 1.5433 1.1073 1.1079 1.1028 1.1037 1.1028 1.1028 1.1028 1.1037 1.1062 1.1048 1.1062 1.1062 1.1048 1.1062</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0006|-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0001|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">2 1 1 1 1 7 7 11 2 2 2 8 8 12 5 5 5 9 9 17 6 6 6 10 10 19 7 7 7 13 13 21 8 8 8 14 14 23 5 5 5 25 25 26 6 6 6 28 28 29 9 9 9 31 31 32 10 10 10 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">5 6 7 11 15 11 15 15 8 12 16 12 16 16 9 17 18 17 18 18 10 19 20 19 20 20 13 21 22 21 22 22 14 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="62">111.2917 111.2925 110.1493 109.3394 105.5567 111.0312 110.8564 109.7572 110.159 109.3302 105.5575 111.0308 110.8513 109.7614 115.1645 107.8592 106.1076 109.5385 110.295 107.5666 115.1677 106.1057 107.8595 110.2954 109.5358 107.5674 111.5826 109.8527 109.6485 109.5995 109.6436 106.3769 111.5818 109.6491 109.8541 109.6428 109.5986 106.3774 108.7367 111.0894 110.0912 109.0785 109.4435 108.3793 108.738 110.0895 111.0905 109.4424 109.0787 108.3794 111.2581 111.0624 111.1466 107.7822 107.7364 107.6877 111.1467 111.0623 111.258 107.6878 107.7367 107.7818</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0001|-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="3">A63 A64 A65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="3">3 4 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="3">15 16 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="3">5 6 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="3">22 23 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="3">-1 -1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.999</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX =    0.0003|-DE/DX =   -0.0003|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.5069</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">181.8319</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="78">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">5 2 2 2 1 1 1 1 1 1 11 11 11 15 15 15 1 1 1 7 7 7 15 15 15 2 2 2 12 12 12 16 16 16 2 2 2 8 8 8 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 8 8 8 23 23 23 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">2 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="78">6 7 11 15 8 12 16 9 17 18 9 17 18 9 17 18 25 26 27 25 26 27 25 26 27 10 19 20 10 19 20 10 19 20 28 29 30 28 29 30 28 29 30 13 21 22 13 21 22 13 21 22 14 23 24 14 23 24 14 23 24 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="78">179.9786 -61.2295 61.0406 179.0476 61.5107 -60.7591 -178.7668 -62.6241 174.72 59.6897 176.1103 53.4544 -61.5759 53.8314 -68.8245 176.1452 -63.6269 56.4225 176.4821 58.1131 178.1624 -61.7779 -178.9719 -58.9226 61.1371 62.6713 -59.6437 -174.674 -176.0684 61.6166 -53.4137 -53.7879 -176.1029 68.8668 63.6358 -176.4748 -56.4153 -58.1099 61.7795 -178.161 178.9789 -61.1317 58.9278 179.3918 57.6322 -58.9331 -58.8547 179.3857 62.8203 59.3544 -62.4052 -178.9705 -179.3902 58.9358 -57.6312 -59.3527 178.9732 62.4062 58.8559 -62.8181 -179.3852 -59.8374 -179.9025 60.2264 62.0685 -57.9966 -177.8678 178.4847 58.4196 -61.4516 -60.2357 179.893 59.8285 61.442 -58.4293 -178.4939 177.8578 57.9865</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">-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 =   -0.0001|-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 =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.424575"
                                 y3="-0.350067"
                                 z3="-0.261716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.444074"
                                 y3="0.362234"
                                 z3="0.263865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.021622"
                                 y3="-2.347928"
                                 z3="-0.933711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.042928"
                                 y3="2.357229"
                                 z3="0.937271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.634141"
                                 y3="-0.693157"
                                 z3="0.575993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.653576"
                                 y3="0.705427"
                                 z3="-0.573959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.476799"
                                 y3="0.563869"
                                 z3="0.902715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.49528"
                                 y3="-0.551619"
                                 z3="-0.902902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.974978"
                                 y3="1.310796"
                                 z3="-0.340893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.994144"
                                 y3="-1.300284"
                                 z3="0.339389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.232358"
                                 y3="-1.432842"
                                 z3="1.860424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.25143"
                                 y3="1.447148"
                                 z3="-1.857116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.767756"
                                 y3="2.55653"
                                 z3="0.044348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.785513"
                                 y3="-2.54625"
                                 z3="-0.0480">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.408966"
                                 y3="-1.620406"
                                 z3="-0.280921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.429462"
                                 y3="1.631003"
                                 z3="0.283801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.340827"
                                 y3="0.266909"
                                 z3="1.530741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.869208"
                                 y3="1.247122"
                                 z3="1.533237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.886813"
                                 y3="-1.233834"
                                 z3="-1.533731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.358918"
                                 y3="-0.254384"
                                 z3="-1.531327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.119412"
                                 y3="1.596386"
                                 z3="-0.98482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.607167"
                                 y3="0.642556"
                                 z3="-0.960823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.627503"
                                 y3="-0.633211"
                                 z3="0.959377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.139011"
                                 y3="-1.585902"
                                 z3="0.983885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.637675"
                                 y3="-0.786562"
                                 z3="2.522187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.625963"
                                 y3="-2.323422"
                                 z3="1.647009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.110554"
                                 y3="-1.766665"
                                 z3="2.427168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.656241"
                                 y3="0.802041"
                                 z3="-2.519551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.129489"
                                 y3="1.781512"
                                 z3="-2.423766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.645466"
                                 y3="2.337638"
                                 z3="-1.642098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.161416"
                                 y3="3.263464"
                                 z3="0.622795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.124697"
                                 y3="3.086846"
                                 z3="-0.846884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.648838"
                                 y3="2.308637"
                                 z3="0.647801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.665471"
                                 y3="-2.298571"
                                 z3="-0.653178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.144029"
                                 y3="-3.077111"
                                 z3="0.842274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.177608"
                                 y3="-3.252633"
                                 z3="-0.625482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                        </bondArray>
                        <formula concise="C12H20N4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.15519999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H20N4/c1-5-7-11(3,9-13)15-16-12(4,10-14)8-6-2/h5-8H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,12,9,10,7,8,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.2,10.2,13.1,14.1,15.2,16.2/rA:36N2N2N1N1CCCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s2;s5;s6;s7;s8;s5;s6;s9;s10;s3s5;s4s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 1.240225 0.000000 3.344799 4.559629 0.000000 4.559671 3.344775 7.900496 0.000000 1.510800 2.351649 2.634877 5.595565 0.000000 2.351654 1.510836 5.595523 2.634875 3.753333 0.000000 2.530376 2.996712 3.485377 5.803854 1.548204 4.388690 0.000000 2.996214 2.530596 5.802059 3.485334 4.388540 1.548171 5.406120 0.000000 3.044551 3.599364 3.706733 6.240506 2.579603 4.673789 1.533833 5.805873 0.000000 3.598872 3.045082 6.237610 3.706379 4.673928 2.579574 5.807204 1.533836 6.550644 0.000000 2.515630 2.929458 3.441807 5.787480 1.535684 4.339013 2.540215 4.723114 3.925566 4.493822 0.000000 2.929893 2.515437 5.789150 3.441847 4.339060 1.535696 4.721921 2.540228 4.492221 3.925566 5.318237 0.000000 4.440590 4.754223 5.056384 6.871859 3.923700 5.761920 2.524690 7.055742 1.526028 7.790081 5.063740 5.480741 0.000000 4.753287 4.440918 6.867380 5.056313 5.761594 3.923671 7.056433 2.524700 7.788891 1.526030 5.482772 5.063764 9.115852 0.000000 2.356255 3.516744 1.153590 6.857749 1.481366 4.690375 2.485287 5.057746 2.985952 5.448014 2.450499 5.029192 4.404419 6.267616 0.000000 3.516782 2.356255 6.857736 1.153589 4.690412 1.481365 5.058975 2.485243 5.449839 2.985699 5.028102 2.450528 6.270522 4.404362 5.856702 0.000000 3.478230 3.992435 3.607324 6.743439 2.178543 5.437474 1.108669 6.375951 2.174065 6.633798 2.728275 5.827466 2.762969 7.822468 2.777128 6.059030 0.000000 2.803539 2.783093 4.509798 5.071153 2.176294 4.140497 1.110657 5.312156 2.176958 5.618429 2.773957 4.612254 2.745146 6.990411 3.435873 4.492997 1.768187 0.000000 2.782370 2.803619 5.068921 4.509788 4.140095 2.176303 5.311225 1.110673 5.615605 2.176965 4.614013 2.774158 6.987943 2.744976 4.491402 3.435867 6.242711 5.446938 0.000000 3.991978 3.478397 6.741763 3.607540 5.437275 2.178527 6.375711 1.108665 6.632131 2.174062 5.828598 2.728160 7.821347 2.763131 6.057889 2.777276 7.384754 6.243346 1.768169 0.000000 2.680304 3.107057 4.046506 5.560852 2.813118 3.898468 2.180964 5.090778 1.108240 6.024341 4.249529 3.485075 2.167510 7.273734 3.305611 4.722590 3.096354 2.554447 4.935715 5.808280 0.000000 3.406309 4.241579 3.047391 7.125070 2.835271 5.275323 2.180985 6.218462 1.109288 7.003034 4.231599 5.005664 2.167822 8.102681 2.649330 6.242356 2.533760 3.099409 5.833771 7.046724 1.767423 0.000000 4.241530 3.407179 7.122844 3.047121 5.275934 2.835394 6.220829 2.180979 7.004471 1.109286 5.006950 4.231578 8.105651 2.167832 6.241142 2.649221 7.049418 5.837705 3.099409 2.533625 6.463593 7.593102 0.000000 3.106571 2.680760 5.557876 4.045679 3.898724 2.812955 5.092525 2.180971 6.024847 1.108244 3.486815 4.249527 7.275463 2.167493 4.720701 3.304990 5.810386 4.938991 2.554593 3.096353 5.668944 6.462699 1.767436 0.000000 2.825961 2.754983 4.479319 5.093350 2.188456 4.130615 2.797987 4.647778 4.249603 4.268328 1.099662 5.266543 5.207049 5.409894 3.419091 4.501369 3.065909 2.574989 4.798287 5.717250 4.491446 4.794958 4.545067 3.273424 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.183215"
                                 y3="1.584299"
                                 z3="-1.064024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.681701"
                                 y3="0.643669"
                                 z3="-0.941745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.70164"
                                 y3="-0.622674"
                                 z3="0.943657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.206111"
                                 y3="-1.567528"
                                 z3="1.06954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.584257"
                                 y3="-0.769496"
                                 z3="2.424904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.598257"
                                 y3="-2.360994"
                                 z3="1.590169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.080265"
                                 y3="-1.771151"
                                 z3="2.401072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.601463"
                                 y3="0.767933"
                                 z3="-2.429863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.094393"
                                 y3="1.774207"
                                 z3="-2.408469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.609919"
                                 y3="2.362534"
                                 z3="-1.60098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.114019"
                                 y3="3.28916"
                                 z3="0.589759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.17184"
                                 y3="3.117899"
                                 z3="-0.839351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.625046"
                                 y3="2.342187"
                                 z3="0.703327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.650646"
                                 y3="-2.324787"
                                 z3="-0.694315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.199429"
                                 y3="-3.09582"
                                 z3="0.85129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.142532"
                                 y3="-3.275997"
                                 z3="-0.577404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                        </bondArray>
                        <formula concise="C12H20N4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.15519999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H20N4/c1-5-7-11(3,9-13)15-16-12(4,10-14)8-6-2/h5-8H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,12,9,10,7,8,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.2,10.2,13.1,14.1,15.2,16.2/rA:36N2N2N1N1CCCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s2;s5;s6;s7;s8;s5;s6;s9;s10;s3s5;s4s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 1.278652 0.000000 3.445919 4.664548 0.000000 4.664249 3.445717 8.100928 0.000000 1.546962 2.337637 2.674111 5.718395 0.000000 2.337646 1.546959 5.718773 2.674069 3.752380 0.000000 2.549305 2.896223 3.538722 5.856376 1.562311 4.320595 0.000000 2.899037 2.549473 5.866269 3.542494 4.322897 1.562336 5.306250 0.000000 3.125332 3.596925 3.759988 6.359049 2.622274 4.695652 1.544030 5.797032 0.000000 3.602207 3.126081 6.378192 3.766714 4.700755 2.622342 5.796674 1.544031 6.619571 0.000000 2.529517 2.873402 3.508827 5.864902 1.553572 4.297135 2.568367 4.616745 3.975893 4.466332 0.000000 2.870615 2.529363 5.855736 3.505021 4.294868 1.553563 4.615958 2.568373 4.462452 3.975900 5.259088 0.000000 4.521753 4.721910 5.129936 6.945406 3.977927 5.756503 2.553226 7.035994 1.543323 7.839326 5.118290 5.438427 0.000000 4.727496 4.522331 6.970393 5.137401 5.762229 3.977972 7.037147 2.553215 7.842709 1.543323 5.440281 5.118267 9.160134 0.000000 2.412599 3.558594 1.192044 7.004007 1.482397 4.744420 2.507471 5.048327 3.021746 5.523432 2.483564 5.029893 4.460492 6.309811 0.000000 3.558558 2.412605 7.004318 1.192044 4.744376 1.482393 5.042770 2.507412 5.512208 3.021336 5.035385 2.483616 6.295911 4.460218 5.944175 0.000000 3.492326 3.867224 3.670455 6.753904 2.174401 5.352114 1.107303 6.260608 2.180308 6.595446 2.728054 5.720564 2.785676 7.781302 2.806829 6.008709 0.000000 2.729974 2.551729 4.539227 5.029375 2.150943 3.944466 1.107204 5.098420 2.189946 5.498887 2.767008 4.397421 2.801342 6.872303 3.426054 4.365405 1.786638 0.000000 2.554461 2.729755 5.040135 4.542002 3.946447 2.150934 5.100638 1.107198 5.504108 2.189947 4.394573 2.767332 6.876820 2.801319 4.371211 3.425970 6.026032 5.128924 0.000000 3.868968 3.492418 6.761618 3.674435 5.353671 2.174427 6.260313 1.107305 6.595015 2.180274 5.721282 2.727748 7.779624 2.785630 6.012754 2.807120 7.258283 6.024230 1.786644 0.000000 2.769448 3.162386 4.089103 5.728534 2.861426 3.962649 2.184768 5.116755 1.107859 6.128064 4.310377 3.479625 2.180888 7.354968 3.331989 4.834971 3.097779 2.543921 4.856608 5.797972 0.000000 3.509164 4.279686 3.095341 7.274384 2.867924 5.350223 2.181715 6.258400 1.107289 7.109567 4.272149 5.037968 2.181030 8.191383 2.685080 6.342691 2.532035 3.102128 5.779754 7.054951 1.773471 0.000000 4.284403 3.510158 7.291560 3.103706 5.355109 2.868029 6.256290 2.181722 7.105824 1.107287 5.044648 4.271967 8.183384 2.181019 6.352836 2.684695 7.054107 5.772888 3.102131 2.531988 6.597956 7.724772 0.000000 3.168898 2.770380 5.750863 4.094976 3.969160 2.861516 5.116736 2.184784 6.128878 1.107855 3.484546 4.310629 7.352030 2.180873 4.848595 3.331336 5.798810 4.850611 2.543950 3.097765 5.809672 6.603105 1.773472 0.000000 2.779179 2.602075 4.530570 5.101230 2.174930 3.998537 2.775168 4.476115 4.248028 4.185775 1.102765 5.127879 5.205884 5.337661 3.428310 4.428259 3.020279 2.515703 4.524003 5.557143 4.502181 4.788061 4.537022 3.203126 0.000000 2.755860 3.196024 3.583129 6.088305 2.205817 4.378215 3.534908 4.309338 4.813034 3.969460 1.103677 5.439142 6.078742 4.691206 2.744987 5.211159 3.760967 3.764313 3.993026 5.402388 5.012202 4.994619 4.682826 2.960595 1.797177 0.000000 3.492524 3.897822 3.576997 6.830151 2.192453 5.367308 2.825981 5.715108 4.251912 5.515373 1.102805 6.259022 5.236169 6.412484 2.747005 6.059176 2.530605 3.165442 5.448351 6.819743 4.824575 4.423842 6.072355 4.493046 1.800533 1.789365 0.000000 2.599123 2.779093 5.090810 4.527636 3.996228 2.174943 4.478410 2.775164 4.188514 4.248227 5.125336 1.102771 5.343503 5.205977 4.422151 3.428362 5.558642 4.529728 2.516066 3.019734 3.207241 4.536015 4.788060 4.502787 5.228611 5.233562 6.080833 0.000000 3.895700 3.492390 6.822103 3.573202 5.365432 2.192421 5.714083 2.825967 5.511212 4.251655 6.259337 1.102803 6.409772 5.235946 6.054477 2.747001 6.818842 5.450444 3.165941 2.530290 4.487931 6.065695 4.423237 4.824544 6.083345 6.351328 7.288965 1.800524 0.000000 3.191721 2.755629 6.072964 3.576787 4.374387 2.205824 4.306940 3.534930 3.960609 4.813087 5.439890 1.103678 4.685508 6.078757 5.202063 2.745114 5.400352 3.996868 3.764543 3.760759 2.948825 4.669807 4.994536 5.012474 5.238646 5.827079 6.351446 1.797184 1.789366 0.000000 4.667541 4.561656 5.896339 6.296008 4.286766 5.516953 2.819338 6.922012 2.200769 7.669196 5.269714 5.279094 1.106165 9.082699 5.070914 5.802761 3.150567 2.613691 6.938743 7.628724 2.551068 3.109082 7.866442 7.219515 5.122514 6.265311 5.473230 5.411054 6.197743 4.418788 0.000000 5.185457 5.446523 5.618950 7.533142 4.808441 6.296828 3.518057 7.580830 2.197276 8.534076 6.075664 5.715755 1.104813 9.824495 5.103061 6.876764 3.801311 3.815928 7.376268 8.225082 2.521316 2.524388 8.897342 8.140967 6.215944 6.977918 6.227185 5.553061 6.597978 4.900599 1.786245 0.000000 5.144968 5.404150 5.249999 7.741202 4.293350 6.592516 2.820747 7.810316 2.199400 8.481507 5.242664 6.420260 1.106216 9.778609 4.668456 7.118527 2.598050 3.168566 7.617744 8.629374 3.108129 2.545806 8.842051 7.879384 5.382785 6.254713 5.126187 6.293771 7.426758 5.719712 1.786857 1.785212 0.000000 5.408890 5.145501 7.763213 5.257603 6.597383 4.293439 7.811167 2.820808 8.484137 2.199400 6.421967 5.242537 9.778136 1.106216 7.130516 4.668405 8.630723 7.613697 3.168647 2.598078 7.881579 8.848783 2.545732 3.108115 6.289091 5.724610 7.429205 5.382650 5.125866 6.254638 9.667226 10.367262 10.477237 0.000000 5.452716 5.186188 7.562084 5.627343 6.303556 4.808501 7.581619 3.518048 8.536923 2.197275 5.719138 6.075651 9.823078 1.104813 6.892883 5.102708 8.226660 7.370308 3.815870 3.801300 8.143100 8.905670 2.524436 2.521235 5.547224 4.909552 6.602358 6.216101 6.226907 6.977954 9.711997 10.561568 10.366541 1.785213 0.000000 4.567247 4.667868 6.323385 5.902771 5.522641 4.286734 6.924838 2.819252 7.676164 2.200768 5.278019 5.269768 9.086994 1.106166 5.817619 5.070594 7.631658 6.935825 2.613584 3.150427 7.226538 7.878241 3.109076 2.551113 5.402347 4.419175 6.197862 5.122695 5.473203 6.265371 9.143740 9.718568 9.671584 1.786862 1.786242 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6607683 0.3189307 0.2546925</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= 194 194 194 195 195 MxSgAt= 36 MxSgA2= 36.</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 9316 NPrTT= 46756 LenC2= 8541 LenP2D= 27671.</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= 200 RedAO= T EigKep= 2.47D-03 NBF= 200</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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= 194 194 194 194 194 MxSgAt= 36 MxSgA2= 36.</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">-686.871070537048</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.999689800371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.128619263323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.111740446511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.112050646140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.378251912548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.733488533963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.157225476633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.778973564085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.232777858373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.075552381739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.234171296187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001393437814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.234275122589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000103826402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.234285073655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009951067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.234415942812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000130869156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.234416258718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000315906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.234416058452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000200266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.234416302840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000244388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.234416306509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.234416306500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.234416306608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.234416306602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</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">-687.234416307</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.843268134195e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.777971849007e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.315556779397e+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">Keep J ints in memory in canonical form, NReq=206216272.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141022 IEndB=      141022 NGot=   402653184 MDV=   200497113</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   200497113 LenY=   200456672</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  20100 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.30610006e-03 1.79443382e-03 -1.21255295e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">7 7 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012005309 -0.023740626 -0.042204855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012009806 0.023740519 0.042196721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.046345644 -0.055157277 -0.048636542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.046408514 0.055060619 0.048689273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004510792 -0.002935700 0.007021817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004505741 0.002932370 -0.007004162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000587822 0.006147579 0.003355475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000570774 -0.006159179 -0.003378475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000238334 -0.001591955 -0.005446518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000245366 0.001589777 0.005445115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007674741 -0.003960185 0.010035162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007664637 0.003990502 -0.010016515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002646558 0.004244483 -0.002568700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002641398 -0.004251206 0.002559279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042797790 0.053024856 0.046494261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.042860668 -0.052925458 -0.046550178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000445989 -0.002146035 -0.001733400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002603035 -0.002935497 -0.002402644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002595722 0.002939358 0.002416168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000439574 0.002144491 0.001736312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000190824 0.000018117 0.000798283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000545786 0.000080343 0.001374162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000546386 -0.000077323 -0.001374380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000188602 -0.000017531 -0.000795276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001294453 0.004647774 -0.001159647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001759085 -0.003338180 -0.002750959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005056266 -0.000279297 -0.000573648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001299352 -0.004654818 0.001149328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005053510 0.000274095 0.000571641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001756883 0.003333200 0.002756264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004208636 0.003507148 0.003506709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001910445 0.002847649 -0.004428090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004913107 -0.002434359 0.003743385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004909315 0.002435173 -0.003747828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001914588 -0.002852864 0.004423597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004213251 -0.003500562 -0.003501132</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.055157277</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017970295</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-687.248461163175</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.248721555839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000260392664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.248734740045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013184206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.248746093732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011353687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.248811248052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065154321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.248809379463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001868589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.248811704682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002325219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.248811688900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000015782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.248811707975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.248811710942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.248811710968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.248811711064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.248811711079</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">-687.248811711</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.836119790507e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.761719680386e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.307884511566e+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">Keep J ints in memory in canonical form, NReq=206216272.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141022 IEndB=      141022 NGot=   402653184 MDV=   200497113</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   200497113 LenY=   200456672</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  20100 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="200">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="200">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="200">-14.079278 -14.079115 -14.024846 -14.024841 -9.996794 -9.996788 -9.954705 -9.954700 -9.922504 -9.922449 -9.918375 -9.918321 -9.906734 -9.906653 -9.892855 -9.892774 -0.985950 -0.849941 -0.846659 -0.797129 -0.760194 -0.714884 -0.707469 -0.648674 -0.636857 -0.630681 -0.604694 -0.561405 -0.545625 -0.545475 -0.469915 -0.459095 -0.441162 -0.437905 -0.422793 -0.416161 -0.412262 -0.397820 -0.372769 -0.371725 -0.368880 -0.368477 -0.366604 -0.360844 -0.350457 -0.338306 -0.334272 -0.321856 -0.317660 -0.312637 -0.311430 -0.310985 -0.306956 -0.303344 -0.302667 -0.300313 -0.296777 -0.292660 -0.288007 -0.209733 -0.126821 -0.041610 -0.021619 -0.019644 -0.018075 0.054415 0.055984 0.071326 0.081887 0.090731 0.098019 0.102515 0.102946 0.104096 0.110201 0.118577 0.121080 0.127236 0.133362 0.141133 0.142070 0.148991 0.149363 0.162058 0.169091 0.172973 0.173548 0.176008 0.183193 0.187836 0.188751 0.206417 0.208521 0.211565 0.216667 0.222851 0.228090 0.231297 0.232653 0.238505 0.248431 0.256706 0.262512 0.270127 0.276828 0.283647 0.294280 0.295110 0.311257 0.318710 0.329666 0.331572 0.340080 0.341550 0.346137 0.358617 0.374265 0.386439 0.387146 0.394404 0.405241 0.405721 0.416405 0.424636 0.435118 0.435960 0.474722 0.481924 0.492586 0.503249 0.503601 0.509271 0.530572 0.549463 0.550847 0.589372 0.635265 0.654716 0.669606 0.679333 0.681127 0.683790 0.701320 0.705310 0.716180 0.787155 0.824185 0.830265 0.858407 0.878150 0.891052 0.902546 0.936409 0.942755 0.960028 0.964513 1.012779 1.019390 1.028425 1.039995 1.058555 1.061893 1.072021 1.084332 1.085117 1.087688 1.113957 1.122030 1.134139 1.150363 1.167030 1.172886 1.195959 1.215100 1.225059 1.225794 1.251662 1.283963 1.322901 1.350140 1.357588 1.426431 1.427874 1.497450 22.427711 22.461026 22.559680 22.567262 22.593825 22.600041 22.611256 22.624933 22.640117 22.640795 22.655073 22.659228 31.356280 31.473806 31.482468 31.551012</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="200">22.047036 22.044744 22.047762 22.047764 15.958214 15.958729 15.947020 15.947595 15.957109 15.957119 15.955821 15.955823 15.958196 15.958197 15.957609 15.957610 2.110358 2.126313 2.215553 1.625957 1.545420 1.383594 1.402594 1.507765 1.396556 1.469485 1.472728 1.630798 1.297814 1.293299 1.442439 1.326551 1.186320 1.242127 0.986119 1.053924 1.159151 1.247874 1.183426 1.155749 1.045823 1.044143 1.230642 1.253548 1.133744 1.381973 1.491638 1.332205 1.411287 1.748622 1.353650 1.307756 1.664848 1.556217 1.553195 1.219887 1.121182 1.400666 1.514493 1.922208 2.081332 1.945162 1.793613 1.913066 1.849703 1.260127 1.355139 1.116471 1.081225 1.608541 1.129868 1.350366 1.192376 1.428932 1.429813 1.516096 1.117518 1.009724 0.887860 1.188411 1.147911 1.227886 1.185101 1.137649 1.013077 1.044932 0.998218 1.212386 1.268884 1.318327 1.513538 1.472909 1.656307 1.698934 1.259733 1.691775 1.296037 1.259698 1.893101 1.644823 1.339948 1.155008 1.525669 1.659378 1.227242 1.916079 1.655839 1.516567 1.218795 1.221529 1.540273 1.720690 2.256737 1.852593 1.503488 1.882644 1.737861 1.807424 2.216277 1.854126 1.949639 2.350087 1.687979 1.820847 1.855929 2.151568 1.847337 1.545304 2.001075 2.105444 2.106575 1.810886 1.990631 1.978679 1.978208 2.632456 2.116887 2.155172 2.072365 1.874372 1.953216 2.123078 1.930607 2.191488 2.234226 2.243671 4.142002 3.907267 3.181171 3.171944 3.134699 2.834724 2.803760 2.938324 3.114870 2.909615 2.888805 2.933954 2.842234 2.898979 2.604696 2.879257 2.885501 2.606125 2.596430 2.716984 2.620004 2.609661 2.706786 2.624838 3.222407 2.924219 2.779892 2.738157 2.628856 2.682531 2.612963 3.175050 3.622921 3.792903 3.731267 3.172340 2.937219 4.125823 57.419282 57.417867 57.411944 57.410303 57.404870 57.395074 57.403728 57.405236 57.387851 57.384081 57.376335 57.372424 80.096490 80.058561 80.060639 80.043670</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.836119790507D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3366.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-15T08:22:41.000+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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">N N N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.081621 -0.081561 0.024536 0.024541 0.252371 0.252299 -0.426096 -0.426099 -0.355426 -0.355409 -0.756152 -0.756148 -0.704845 -0.704856 -0.228597 -0.228595 0.214334 0.236149 0.236170 0.214332 0.203445 0.232061 0.232044 0.203409 0.254822 0.236896 0.238365 0.254780 0.238386 0.236912 0.216265 0.227335 0.216171 0.216146 0.227335 0.216301</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="55">-9.99679 -9.95471 -9.95470 -9.92250 -9.92245 -9.91838 -9.91832 -9.90673 -9.90665 -9.89286 -9.89277 -0.98595 -0.84994 -0.84666 -0.79713 -0.76019 -0.71488 -0.70747 -0.64867 -0.63686 -0.63068 -0.60469 -0.56141 -0.54562 -0.54547 -0.46991 -0.45910 -0.44116 -0.43790 -0.42279 -0.41616 -0.41226 -0.39782 -0.37277 -0.37173 -0.36888 -0.36848 -0.36660 -0.36084 -0.35046 -0.33831 -0.33427 -0.32186 -0.31766 -0.31264 -0.31143 -0.31098 -0.30696 -0.30334 -0.30267 -0.30031 -0.29678 -0.29266 -0.28801 -0.20973</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <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>
                        </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="200">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="200">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="200">1.16013 0.82987 0.91091 0.93188 0.86759 0.84304 1.07469 0.07153 0.14214 0.24860 1.16013 0.82987 0.91090 0.93188 0.86759 0.84307 1.07467 0.07155 0.14207 0.24868 1.16045 0.82960 0.95423 0.75563 0.89497 0.92223 0.88825 0.20223 0.19608 0.20151 1.16045 0.82960 0.95423 0.75561 0.89370 0.92437 0.88738 0.20253 0.19543 0.20186 1.17445 0.81380 0.74194 0.53401 0.81222 0.88171 0.85414 -0.01296 -0.00450 -0.01758 1.17445 0.81380 0.74193 0.53399 0.81241 0.88148 0.85419 -0.01295 -0.00421 -0.01771 1.17432 0.81418 0.72636 0.65486 0.91109 0.84671 0.89604 0.16137 0.08604 0.14011 1.17432 0.81418 0.72635 0.65484 0.91067 0.84702 0.89614 0.16092 0.08684 0.13978 1.17427 0.81426 0.72201 0.62476 0.90652 0.88020 0.87523 0.13813 0.08769 0.13141 1.17427 0.81426 0.72202 0.62479 0.90630 0.88053 0.87511 0.13765 0.08817 0.13125 1.17424 0.81428 0.72596 0.72840 0.93441 0.92515 0.85250 0.22047 0.19380 0.15279 1.17424 0.81428 0.72596 0.72842 0.93436 0.92562 0.85208 0.22037 0.19425 0.15249 1.17425 0.81438 0.72403 0.69165 0.90592 0.88077 0.91651 0.20256 0.15887 0.22264 1.17425 0.81438 0.72403 0.69166 0.90577 0.88079 0.91664 0.20230 0.15893 0.22283 1.17464 0.81359 0.78575 0.34898 0.83297 0.84406 0.82876 0.20603 0.18813 0.18841 1.17464 0.81359 0.78575 0.34884 0.83199 0.84574 0.82805 0.20705 0.18654 0.18906 0.51071 0.27975 0.50825 0.25249 0.50830 0.25263 0.51071 0.27976 0.51412 0.28350 0.51246 0.25756 0.51246 0.25760 0.51411 0.28341 0.50588 0.24115 0.50807 0.25671 0.50775 0.25938 0.50584 0.24098 0.50776 0.25941 0.50807 0.25673 0.51033 0.27617 0.51054 0.26491 0.51033 0.27666 0.51033 0.27664 0.51054 0.26490 0.51033 0.27623</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">N N N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.080374 -0.080411 -0.005180 -0.005160 0.222759 0.222608 -0.411076 -0.411055 -0.354474 -0.354352 -0.722002 -0.722070 -0.691573 -0.691577 -0.211328 -0.211269 0.209540 0.239259 0.239069 0.209529 0.202373 0.229987 0.229940 0.202483 0.252966 0.235215 0.232868 0.253178 0.232830 0.235199 0.213503 0.224546 0.213006 0.213032 0.224563 0.213445</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-6.36116285e-03 -9.01193705e-03 5.09264688e-03</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">-0.0162 -0.0229 0.0129</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.0309</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-107.6530 -109.7492 -97.6235</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">20.0020 14.5172 -12.1688</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.6445 -4.7406 7.3850 20.0020 14.5172 -12.1688</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">2.1131 -2.5796 0.3172 1.4559 -0.9679 0.1801 0.6301 -0.5319 -0.0657 0.0584</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4096.1731 -1841.0150 -633.2882 108.1833 97.1644 9.7949 -40.7574 -11.4098 6.5166 -1127.5464 -771.1328 -408.0460 -99.4654 55.3974 -22.8204</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">-687.2488117</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.034E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.512E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.966087,-3.5245134,5.4906004,14.8709904,10.7932104,-9.0472287</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H20N4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0063612 -0.0090119 0.0050926</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="0.38518231"
                        y3="-0.38653297"
                        z3="-0.32055489">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000524934 -0.000581842 -0.000030076</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000575879 0.000521838 0.000076157</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000035034 -0.000159931 0.000033554</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000114841 -0.000073559 0.000074862</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000360626 0.000126925 -0.000339567</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000225861 -0.000341311 0.000427616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000203481 0.000014993 0.000194889</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000098156 -0.000056228 -0.000192618</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000018125 -0.000025937 -0.000072629</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000003428 0.000014807 0.000066204</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000172733 -0.000164309 0.000209304</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000075039 0.000212103 -0.000241756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000026740 0.000066876 -0.000009251</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000031391 -0.000064326 0.000013460</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000163065 0.000233848 -0.000093000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000141323 0.000251910 -0.000120776</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000024864 -0.000002292 -0.000041552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001528 -0.000012408 -0.000034039</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000002954 -0.000004654 0.000007763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000034186 0.000011515 0.000038564</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000024023 0.000007439 0.000027751</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000009082 0.000022887 0.000016857</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000008217 -0.000008284 -0.000010767</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000014642 0.000000722 -0.000024234</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000009547 0.000021874 -0.000019459</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000012240 0.000021015 -0.000023310</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000024271 0.000015324 -0.000057169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000011918 -0.000018342 0.000046655</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000025036 -0.000006267 0.000053205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000016738 -0.000024735 0.000026799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000021505 -0.000027579 -0.000001569</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000017309 0.000001013 0.000036918</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000022362 -0.000000410 0.000003056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000024057 -0.000001015 -0.000005229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000018534 -0.000001843 -0.000037366</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000022563 0.000030182 0.000000749</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.40117682"
                        y3="0.39475455"
                        z3="0.31676863"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.10741607"
                        y3="-2.39782236"
                        z3="-0.96748176"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.11163964"
                        y3="2.42441794"
                        z3="0.95459575"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.63562599"
                        y3="-0.73402681"
                        z3="0.52130557"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.65136884"
                        y3="0.7426857"
                        z3="-0.52527929"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.44038322"
                        y3="0.56394086"
                        z3="0.85064248"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.46032022"
                        y3="-0.55406754"
                        z3="-0.84919781"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.00698816"
                        y3="1.31374169"
                        z3="-0.37442395"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.02910822"
                        y3="-1.29713563"
                        z3="0.37895569"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.19473774"
                        y3="-1.46159638"
                        z3="1.82124689"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.20932415"
                        y3="1.46410639"
                        z3="-1.82823964"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.771802"
                        y3="2.5874554"
                        z3="0.0433784"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.79798825"
                        y3="-2.57010245"
                        z3="-0.03362713"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.43832476"
                        y3="-1.65351375"
                        z3="-0.31995553"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.45069898"
                        y3="1.66758996"
                        z3="0.31323889"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.2689655"
                        y3="0.28639237"
                        z3="1.5307437"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.74926006"
                        y3="1.21878865"
                        z3="1.41581862"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.7713712"
                        y3="-1.21336285"
                        z3="-1.41183979"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.28816099"
                        y3="-0.27665571"
                        z3="-1.53026076"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.18321451"
                        y3="1.58429921"
                        z3="-1.06402355"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.68170144"
                        y3="0.64366895"
                        z3="-0.94174528"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.70164043"
                        y3="-0.62267375"
                        z3="0.94365664"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.20611117"
                        y3="-1.56752779"
                        z3="1.06954037"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.58425679"
                        y3="-0.76949626"
                        z3="2.42490406"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.59825723"
                        y3="-2.36099423"
                        z3="1.59016935"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.08026516"
                        y3="-1.77115062"
                        z3="2.40107181"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.60146265"
                        y3="0.76793273"
                        z3="-2.42986252"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.09439292"
                        y3="1.77420666"
                        z3="-2.40846924"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.60991888"
                        y3="2.36253425"
                        z3="-1.60098013"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.11401909"
                        y3="3.28916014"
                        z3="0.58975927"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.17183969"
                        y3="3.11789919"
                        z3="-0.83935101"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.62504622"
                        y3="2.34218676"
                        z3="0.70332728"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.65064572"
                        y3="-2.32478663"
                        z3="-0.69431502"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.19942874"
                        y3="-3.09582003"
                        z3="0.85129023"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.14253212"
                        y3="-3.27599663"
                        z3="-0.57740434"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.15519999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H20N4/c1-5-7-11(3,9-13)15-16-12(4,10-14)8-6-2/h5-8H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,12,9,10,7,8,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.2,10.2,13.1,14.1,15.2,16.2/rA:36N2N2N1N1CCCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s2;s5;s6;s7;s8;s5;s6;s9;s10;s3s5;s4s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000206038</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-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">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H20N4)]</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="0.38518"
                        y3="-0.38653"
                        z3="-0.32056"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.40118"
                        y3="0.39476"
                        z3="0.31677"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.10742"
                        y3="-2.39782"
                        z3="-0.96748"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.11164"
                        y3="2.42442"
                        z3="0.9546"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.63563"
                        y3="-0.73403"
                        z3="0.52131"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.65137"
                        y3="0.74269"
                        z3="-0.52528"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.44038"
                        y3="0.56394"
                        z3="0.85064"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.46032"
                        y3="-0.55407"
                        z3="-0.8492"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.00699"
                        y3="1.31374"
                        z3="-0.37442"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.02911"
                        y3="-1.29714"
                        z3="0.37896"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.19474"
                        y3="-1.4616"
                        z3="1.82125"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.20932"
                        y3="1.46411"
                        z3="-1.82824"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.7718"
                        y3="2.58746"
                        z3="0.04338"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.79799"
                        y3="-2.5701"
                        z3="-0.03363"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.43833"
                        y3="-1.65351"
                        z3="-0.31996"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.4507"
                        y3="1.66759"
                        z3="0.31324"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.26897"
                        y3="0.28639"
                        z3="1.53074"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.74926"
                        y3="1.21879"
                        z3="1.41582"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.77137"
                        y3="-1.21336"
                        z3="-1.41184"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.28816"
                        y3="-0.27666"
                        z3="-1.53026"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.18322"
                        y3="1.5843"
                        z3="-1.06402"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.6817"
                        y3="0.64367"
                        z3="-0.94175"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.70164"
                        y3="-0.62267"
                        z3="0.94366"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.20611"
                        y3="-1.56753"
                        z3="1.06954"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.58426"
                        y3="-0.7695"
                        z3="2.4249"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.59826"
                        y3="-2.36099"
                        z3="1.59017"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.08026"
                        y3="-1.77115"
                        z3="2.40107"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.60146"
                        y3="0.76793"
                        z3="-2.42986"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.09439"
                        y3="1.77421"
                        z3="-2.40847"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.60992"
                        y3="2.36253"
                        z3="-1.60098"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.11402"
                        y3="3.28916"
                        z3="0.58976"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.17184"
                        y3="3.1179"
                        z3="-0.83935"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.62505"
                        y3="2.34219"
                        z3="0.70333"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.65065"
                        y3="-2.32479"
                        z3="-0.69432"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.19943"
                        y3="-3.09582"
                        z3="0.85129"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.14253"
                        y3="-3.2760"
                        z3="-0.5774"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
               </bondArray>
               <formula concise="C12H20N4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.15519999999992</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/C12H20N4/c1-5-7-11(3,9-13)15-16-12(4,10-14)8-6-2/h5-8H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,12,9,10,7,8,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.2,10.2,13.1,14.1,15.2,16.2/rA:36N2N2N1N1CCCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s2;s5;s6;s7;s8;s5;s6;s9;s10;s3s5;s4s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/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-6088.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=000206038-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">000206038</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">14 14 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">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 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="36">2 2 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000692 0.000174 0.130582 0.028818</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.343620e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1082.9743606803</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">200</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">464</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">200</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">60</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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="0.385182"
                                 y3="-0.386533"
                                 z3="-0.320555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.401177"
                                 y3="0.394755"
                                 z3="0.316769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.107416"
                                 y3="-2.397822"
                                 z3="-0.967482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.11164"
                                 y3="2.424418"
                                 z3="0.954596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.635626"
                                 y3="-0.734027"
                                 z3="0.521306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.651369"
                                 y3="0.742686"
                                 z3="-0.525279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.440383"
                                 y3="0.563941"
                                 z3="0.850642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.46032"
                                 y3="-0.554068"
                                 z3="-0.849198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.006988"
                                 y3="1.313742"
                                 z3="-0.374424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.029108"
                                 y3="-1.297136"
                                 z3="0.378956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.194738"
                                 y3="-1.461596"
                                 z3="1.821247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.209324"
                                 y3="1.464106"
                                 z3="-1.82824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.771802"
                                 y3="2.587455"
                                 z3="0.043378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.797988"
                                 y3="-2.570102"
                                 z3="-0.033627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.438325"
                                 y3="-1.653514"
                                 z3="-0.319956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.450699"
                                 y3="1.66759"
                                 z3="0.313239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.268966"
                                 y3="0.286392"
                                 z3="1.530744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.74926"
                                 y3="1.218789"
                                 z3="1.415819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.771371"
                                 y3="-1.213363"
                                 z3="-1.41184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.288161"
                                 y3="-0.276656"
                                 z3="-1.530261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.183215"
                                 y3="1.584299"
                                 z3="-1.064024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.681701"
                                 y3="0.643669"
                                 z3="-0.941745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.70164"
                                 y3="-0.622674"
                                 z3="0.943657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.206111"
                                 y3="-1.567528"
                                 z3="1.06954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.584257"
                                 y3="-0.769496"
                                 z3="2.424904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.598257"
                                 y3="-2.360994"
                                 z3="1.590169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.080265"
                                 y3="-1.771151"
                                 z3="2.401072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.601463"
                                 y3="0.767933"
                                 z3="-2.429863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.094393"
                                 y3="1.774207"
                                 z3="-2.408469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.609919"
                                 y3="2.362534"
                                 z3="-1.60098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.114019"
                                 y3="3.28916"
                                 z3="0.589759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.17184"
                                 y3="3.117899"
                                 z3="-0.839351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.625046"
                                 y3="2.342187"
                                 z3="0.703327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.650646"
                                 y3="-2.324787"
                                 z3="-0.694315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.199429"
                                 y3="-3.09582"
                                 z3="0.85129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.142532"
                                 y3="-3.275997"
                                 z3="-0.577404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                        </bondArray>
                        <formula concise="C12H20N4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.15519999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H20N4/c1-5-7-11(3,9-13)15-16-12(4,10-14)8-6-2/h5-8H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,12,9,10,7,8,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.2,10.2,13.1,14.1,15.2,16.2/rA:36N2N2N1N1CCCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s2;s5;s6;s7;s8;s5;s6;s9;s10;s3s5;s4s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 1.278653 0.000000 3.445919 4.664548 0.000000 4.664249 3.445717 8.100928 0.000000 1.546962 2.337638 2.674111 5.718396 0.000000 2.337646 1.546959 5.718773 2.674069 3.752380 0.000000 2.549305 2.896223 3.538721 5.856376 1.562311 4.320595 0.000000 2.899037 2.549473 5.866268 3.542495 4.322897 1.562337 5.306250 0.000000 3.125333 3.596926 3.759988 6.359049 2.622275 4.695652 1.544030 5.797032 0.000000 3.602206 3.126081 6.378192 3.766714 4.700755 2.622342 5.796674 1.544031 6.619571 0.000000 2.529517 2.873402 3.508827 5.864902 1.553572 4.297135 2.568366 4.616745 3.975893 4.466332 0.000000 2.870615 2.529363 5.855735 3.505022 4.294869 1.553563 4.615958 2.568373 4.462452 3.975901 5.259088 0.000000 4.521753 4.721910 5.129935 6.945407 3.977927 5.756503 2.553226 7.035993 1.543322 7.839326 5.118290 5.438427 0.000000 4.727495 4.522331 6.970392 5.137401 5.762229 3.977972 7.037146 2.553215 7.842709 1.543322 5.440281 5.118266 9.160133 0.000000 2.412600 3.558595 1.192043 7.004008 1.482398 4.744421 2.507471 5.048327 3.021747 5.523433 2.483564 5.029892 4.460492 6.309811 0.000000 3.558558 2.412605 7.004317 1.192045 4.744376 1.482393 5.042770 2.507412 5.512208 3.021337 5.035385 2.483616 6.295911 4.460217 5.944176 0.000000 3.492327 3.867225 3.670455 6.753905 2.174401 5.352115 1.107304 6.260608 2.180309 6.595446 2.728053 5.720565 2.785676 7.781302 2.806829 6.008710 0.000000 2.729975 2.551729 4.539228 5.029375 2.150943 3.944466 1.107205 5.098420 2.189947 5.498888 2.767007 4.397422 2.801342 6.872303 3.426055 4.365405 1.786639 0.000000 2.554461 2.729755 5.040135 4.542003 3.946447 2.150934 5.100638 1.107198 5.504108 2.189948 4.394573 2.767332 6.876819 2.801319 4.371211 3.425971 6.026032 5.128924 0.000000 3.868968 3.492419 6.761617 3.674435 5.353671 2.174428 6.260313 1.107305 6.595015 2.180275 5.721282 2.727748 7.779624 2.785629 6.012755 2.807121 7.258284 6.024231 1.786644 0.000000 2.769449 3.162386 4.089102 5.728535 2.861426 3.962650 2.184768 5.116755 1.107859 6.128064 4.310377 3.479625 2.180887 7.354968 3.331989 4.834972 3.097780 2.543921 4.856608 5.797973 0.000000 3.509164 4.279686 3.095341 7.274384 2.867924 5.350223 2.181714 6.258399 1.107289 7.109566 4.272148 5.037967 2.181029 8.191383 2.685080 6.342691 2.532035 3.102128 5.779754 7.054950 1.773470 0.000000 4.284403 3.510158 7.291560 3.103706 5.355109 2.868029 6.256289 2.181722 7.105824 1.107287 5.044648 4.271967 8.183384 2.181019 6.352836 2.684695 7.054107 5.772888 3.102131 2.531988 6.597957 7.724771 0.000000 3.168898 2.770380 5.750862 4.094976 3.969160 2.861516 5.116736 2.184783 6.128878 1.107855 3.484546 4.310628 7.352029 2.180872 4.848596 3.331337 5.798810 4.850611 2.543949 3.097765 5.809672 6.603105 1.773472 0.000000 2.779179 2.602075 4.530569 5.101230 2.174930 3.998537 2.775168 4.476115 4.248028 4.185775 1.102765 5.127879 5.205884 5.337661 3.428310 4.428259 3.020279 2.515703 4.524003 5.557143 4.502181 4.788060 4.537021 3.203127 0.000000 2.755860 3.196024 3.583129 6.088305 2.205816 4.378215 3.534908 4.309337 4.813034 3.969459 1.103677 5.439141 6.078741 4.691206 2.744987 5.211158 3.760967 3.764313 3.993025 5.402388 5.012202 4.994619 4.682825 2.960595 1.797177 0.000000 3.492524 3.897823 3.576998 6.830152 2.192453 5.367308 2.825982 5.715108 4.251912 5.515373 1.102805 6.259023 5.236169 6.412483 2.747005 6.059177 2.530605 3.165443 5.448351 6.819743 4.824576 4.423842 6.072354 4.493046 1.800533 1.789365 0.000000 2.599123 2.779094 5.090810 4.527637 3.996229 2.174944 4.478410 2.775164 4.188515 4.248227 5.125336 1.102770 5.343503 5.205977 4.422152 3.428362 5.558643 4.529728 2.516066 3.019734 3.207242 4.536015 4.788060 4.502787 5.228612 5.233562 6.080834 0.000000 3.895699 3.492390 6.822103 3.573202 5.365432 2.192421 5.714083 2.825968 5.511212 4.251656 6.259337 1.102803 6.409771 5.235946 6.054477 2.747001 6.818842 5.450444 3.165942 2.530291 4.487931 6.065695 4.423238 4.824544 6.083345 6.351327 7.288965 1.800524 0.000000 3.191721 2.755629 6.072964 3.576787 4.374387 2.205824 4.306940 3.534930 3.960609 4.813087 5.439889 1.103679 4.685508 6.078756 5.202063 2.745114 5.400353 3.996868 3.764543 3.760759 2.948825 4.669806 4.994535 5.012474 5.238646 5.827078 6.351446 1.797184 1.789366 0.000000 4.667541 4.561656 5.896338 6.296008 4.286766 5.516952 2.819338 6.922012 2.200768 7.669195 5.269714 5.279094 1.106165 9.082698 5.070914 5.802761 3.150568 2.613691 6.938742 7.628724 2.551067 3.109082 7.866441 7.219515 5.122513 6.265311 5.473230 5.411054 6.197742 4.418788 0.000000 5.185458 5.446523 5.618950 7.533143 4.808441 6.296828 3.518056 7.580830 2.197276 8.534076 6.075664 5.715755 1.104813 9.824495 5.103061 6.876764 3.801311 3.815928 7.376268 8.225082 2.521316 2.524388 8.897342 8.140967 6.215943 6.977917 6.227185 5.553061 6.597978 4.900599 1.786245 0.000000 5.144968 5.404150 5.249999 7.741202 4.293350 6.592516 2.820747 7.810316 2.199399 8.481507 5.242664 6.420259 1.106216 9.778609 4.668456 7.118526 2.598050 3.168566 7.617744 8.629374 3.108128 2.545805 8.842051 7.879384 5.382785 6.254713 5.126187 6.293771 7.426758 5.719712 1.786857 1.785212 0.000000 5.408890 5.145502 7.763213 5.257604 6.597383 4.293440 7.811167 2.820809 8.484137 2.199401 6.421967 5.242537 9.778136 1.106216 7.130516 4.668405 8.630724 7.613698 3.168648 2.598078 7.881579 8.848783 2.545732 3.108115 6.289091 5.724610 7.429206 5.382651 5.125866 6.254638 9.667227 10.367262 10.477238 0.000000 5.452716 5.186188 7.562084 5.627343 6.303556 4.808501 7.581620 3.518048 8.536923 2.197274 5.719138 6.075651 9.823078 1.104813 6.892883 5.102708 8.226660 7.370308 3.815870 3.801300 8.143101 8.905670 2.524436 2.521235 5.547224 4.909552 6.602358 6.216101 6.226907 6.977954 9.711997 10.561568 10.366541 1.785212 0.000000 4.567246 4.667868 6.323385 5.902771 5.522641 4.286735 6.924838 2.819252 7.676164 2.200768 5.278019 5.269769 9.086994 1.106166 5.817619 5.070595 7.631658 6.935825 2.613585 3.150427 7.226538 7.878241 3.109076 2.551113 5.402347 4.419175 6.197862 5.122695 5.473203 6.265371 9.143740 9.718568 9.671584 1.786862 1.786242 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H20N4</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="-0.328525"
                                 y3="-0.417502"
                                 z3="0.359582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.328266"
                                 y3="0.413021"
                                 z3="-0.357223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.734002"
                                 y3="-2.723397"
                                 z3="1.237583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.719788"
                                 y3="2.736163"
                                 z3="-1.227051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.539288"
                                 y3="-0.991846"
                                 z3="-0.413253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.538724"
                                 y3="0.987778"
                                 z3="0.415776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.521577"
                                 y3="0.157807"
                                 z3="-0.805964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.524872"
                                 y3="-0.160514"
                                 z3="0.80286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.156215"
                                 y3="0.913432"
                                 z3="0.381594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.160678"
                                 y3="-0.909422"
                                 z3="-0.388324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.033964"
                                 y3="-1.748001"
                                 z3="-1.672802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.033167"
                                 y3="1.737926"
                                 z3="1.678807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.097727"
                                 y3="2.037923"
                                 z3="-0.098947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.105991"
                                 y3="-2.033015"
                                 z3="0.086825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.188527"
                                 y3="-1.945966"
                                 z3="0.517149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.183951"
                                 y3="1.9470"
                                 z3="-0.512159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.320295"
                                 y3="-0.278585"
                                 z3="-1.436625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.940097"
                                 y3="0.855932"
                                 z3="-1.43874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.946094"
                                 y3="-0.862928"
                                 z3="1.433349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.322897"
                                 y3="0.275714"
                                 z3="1.434513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.361079"
                                 y3="1.342974"
                                 z3="1.022377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.719311"
                                 y3="0.202634"
                                 z3="1.017029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.721076"
                                 y3="-0.194385"
                                 z3="-1.021382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.366265"
                                 y3="-1.338769"
                                 z3="-1.030126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.538353"
                                 y3="-1.02679"
                                 z3="-2.343856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.314774"
                                 y3="-2.539183"
                                 z3="-1.399122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.882322"
                                 y3="-2.216234"
                                 z3="-2.199325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.540659"
                                 y3="1.012891"
                                 z3="2.348033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.881006"
                                 y3="2.206666"
                                 z3="2.20571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.311304"
                                 y3="2.528039"
                                 z3="1.409101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.555228"
                                 y3="2.779254"
                                 z3="-0.715165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.545523"
                                 y3="2.57379"
                                 z3="0.757171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.924805"
                                 y3="1.631605"
                                 z3="-0.710961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.9325"
                                 y3="-1.626674"
                                 z3="0.699592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.554478"
                                 y3="-2.564186"
                                 z3="-0.771854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.566308"
                                 y3="-2.778366"
                                 z3="0.700663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                        </bondArray>
                        <formula concise="C12H20N4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.15519999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H20N4/c1-5-7-11(3,9-13)15-16-12(4,10-14)8-6-2/h5-8H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,12,9,10,7,8,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.2,10.2,13.1,14.1,15.2,16.2/rA:36N2N2N1N1CCCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s2;s5;s6;s7;s8;s5;s6;s9;s10;s3s5;s4s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6607683 0.3189307 0.2546925</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= 9316 NPrTT= 46756 LenC2= 8541 LenP2D= 27671.</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= 200 RedAO= T EigKep= 2.47D-03 NBF= 200</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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= 195 195 195 195 195 MxSgAt= 36 MxSgA2= 36.</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">-686.897510361685</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.014726856487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.117216494802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.081596462766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066869606279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-686.469544283781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.612052178985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.191728727287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.722184443506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.241795992235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050067264949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.248589036340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006793044105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.248657003660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000067967320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.248667333336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010329676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.248766902783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000099569447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.248766808533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000094250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.248767055048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000246516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.248767218198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000163150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.248767239186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.248767243249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.248767243284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.248767243284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.248767243285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-687.248767243</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.836122356662e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.761719872018e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.307884508429e+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">Keep J ints in memory in canonical form, NReq=206216608.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141358 IEndB=      141358 NGot=   402653184 MDV=   200496777</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   200496777 LenY=   200456336</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  20100 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 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=111111111111111111111111111111111111</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= 402652620 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="9">Keep J ints in memory in canonical form, NReq=206085778.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 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= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 8.40D-15 1.00D-09 XBig12= 1.69D+02 3.20D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 8.40D-15 1.00D-09 XBig12= 4.66D+01 1.02D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 8.40D-15 1.00D-09 XBig12= 2.15D-01 6.02D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 8.40D-15 1.00D-09 XBig12= 1.11D-04 7.72D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">52 vectors produced by pass 4 Test12= 8.40D-15 1.00D-09 XBig12= 8.83D-09 1.12D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 8.40D-15 1.00D-09 XBig12= 5.47D-13 9.51D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 8.40D-15 1.00D-09 XBig12= 2.66D-16 1.46D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 489 with 111 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 151.82 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">170.030 12.820 155.040 -6.414 -6.999 130.378</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">250.921 53.698 259.959 -27.411 -43.034 236.665</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">PT2227.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-15T08:32:05.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-14.07929 -14.07913 -14.02484 -14.02484 -9.99680 -9.99679 -9.95470 -9.95470 -9.92250 -9.92245 -9.91837 -9.91832 -9.90672 -9.90664 -9.89284 -9.89276 -0.98596 -0.84994 -0.84666 -0.79713 -0.76019 -0.71488 -0.70746 -0.64868 -0.63686 -0.63068 -0.60469 -0.56141 -0.54562 -0.54547 -0.46991 -0.45909 -0.44116 -0.43791 -0.42279 -0.41616 -0.41226 -0.39782 -0.37277 -0.37173 -0.36888 -0.36847 -0.36660 -0.36084 -0.35046 -0.33831 -0.33428 -0.32185 -0.31766 -0.31264 -0.31143 -0.31098 -0.30696 -0.30335 -0.30267 -0.30031 -0.29678 -0.29266 -0.28801 -0.20974</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="140">-0.12684 -0.04161 -0.02162 -0.01965 -0.01807 0.05442 0.05599 0.07133 0.08190 0.09072 0.09801 0.10252 0.10295 0.10410 0.11021 0.11858 0.12108 0.12724 0.13337 0.14113 0.14207 0.14899 0.14937 0.16206 0.16910 0.17298 0.17355 0.17600 0.18320 0.18784 0.18875 0.20642 0.20852 0.21156 0.21667 0.22285 0.22809 0.23129 0.23264 0.23849 0.24845 0.25671 0.26251 0.27013 0.27687 0.28365 0.29429 0.29509 0.31127 0.31871 0.32967 0.33158 0.34006 0.34155 0.34612 0.35863 0.37428 0.38642 0.38714 0.39440 0.40525 0.40573 0.41641 0.42464 0.43513 0.43598 0.47472 0.48190 0.49259 0.50327 0.50360 0.50931 0.53056 0.54944 0.55085 0.58936 0.63523 0.65465 0.66961 0.67929 0.68113 0.68379 0.70128 0.70531 0.71617 0.78717 0.82418 0.83026 0.85841 0.87815 0.89106 0.90252 0.93642 0.94273 0.96002 0.96451 1.01277 1.01938 1.02841 1.03998 1.05856 1.06188 1.07203 1.08433 1.08512 1.08769 1.11396 1.12203 1.13414 1.15036 1.16701 1.17288 1.19596 1.21510 1.22505 1.22578 1.25166 1.28394 1.32290 1.35014 1.35758 1.42644 1.42789 1.49742 22.42771 22.46103 22.55969 22.56727 22.59383 22.60005 22.61126 22.62494 22.64012 22.64079 22.65508 22.65924 31.35627 31.47380 31.48247 31.55100</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="36">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">N N N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">-0.080354 -0.080393 -0.005173 -0.005154 0.222812 0.222649 -0.410951 -0.410934 -0.354339 -0.354211 -0.722114 -0.722177 -0.691597 -0.691606 -0.211341 -0.211276 0.209493 0.239201 0.239011 0.209485 0.202345 0.229928 0.229881 0.202454 0.252985 0.235223 0.232877 0.253196 0.232840 0.235206 0.213488 0.224537 0.213002 0.213028 0.224553 0.213430</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">N N N N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.080354 -0.080393 -0.005173 -0.005154 0.222812 0.222649 0.037742 0.037561 0.077934 0.078124 -0.001030 -0.000935 -0.040571 -0.040594 -0.211341 -0.211276</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">7.41475481e-03 -8.43999675e-03 -4.65880124e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.70029936e+02 1.28197179e+01 1.55040325e+02 -6.41385601e+00 -6.99891439e+00 1.30378219e+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">-31.0942 -10.8309 -8.6810 -0.0006 0.0003 0.0004 3.0667 7.6784 42.9876</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="102">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="102">-30.6597 -8.5687 42.9861 66.1490 76.8349 84.9072 85.9644 104.4813 116.6817 143.6374 161.5271 196.1469 197.9774 221.7325 227.4758 233.5778 234.0930 249.3038 255.6218 265.4326 334.4322 355.8232 363.3563 387.9903 411.4254 443.3672 463.9993 566.6330 590.7824 593.3077 616.4218 698.3197 730.5882 734.0736 782.2832 816.8716 828.1113 871.7257 874.6506 896.5367 901.2259 950.5788 958.5454 1023.7771 1024.3325 1055.8059 1056.2001 1069.5964 1075.1374 1115.9662 1128.9960 1131.5450 1141.9087 1193.0928 1199.7663 1252.3717 1253.3591 1288.8871 1289.9694 1302.8868 1305.8975 1350.9805 1351.9698 1377.4949 1378.8300 1394.5588 1394.6104 1442.9887 1445.8810 1457.6942 1464.4608 1465.5172 1472.8958 1473.4155 1475.3231 1475.5689 1478.9703 1479.0756 1485.8444 1485.8714 2197.5994 2197.8678 2976.4714 2976.5457 2981.5797 2981.6492 2991.3067 2991.3542 2998.4553 2998.6260 3026.1929 3026.3328 3055.1413 3055.4239 3074.6480 3074.7331 3079.2365 3079.2611 3103.1143 3103.3194 3112.2371 3112.5187</array>
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                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="100">61.85 95.17 110.55 122.16 123.68 150.33 167.88 206.66 232.40 282.21 284.85 319.02 327.29 336.07 336.81 358.69 367.78 381.90 481.17 511.95 522.79 558.23 591.95 637.91 667.59 815.26 850.00 853.64 886.89 1004.73 1051.15 1056.17 1125.53 1175.29 1191.47 1254.22 1258.43 1289.91 1296.66 1367.67 1379.13 1472.99 1473.78 1519.07 1519.63 1538.91 1546.88 1605.62 1624.37 1628.04 1642.95 1716.59 1726.19 1801.88 1803.30 1854.42 1855.98 1874.56 1878.89 1943.76 1945.18 1981.91 1983.83 2006.46 2006.53 2076.14 2080.30 2097.29 2107.03 2108.55 2119.17 2119.91 2122.66 2123.01 2127.91 2128.06 2137.80 2137.83 3161.85 3162.24 4282.47 4282.58 4289.82 4289.92 4303.82 4303.89 4314.10 4314.35 4354.01 4354.21 4395.66 4396.07 4423.73 4423.85 4430.33 4430.36 4464.68 4464.98 4477.81 4478.21</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.299786</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.318148</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.319093</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.253961</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-686.948982</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-686.930619</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-686.929675</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-686.994806</scalar>
                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:s.total">137.081</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.071</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">33.060</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">197.864</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">61.545</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">61.951</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.980</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.116</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.598</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.970</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.265</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.599</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.965</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.970</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.601</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.960</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.774</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.601</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.959</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.750</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.605</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.946</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.369</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.608</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.936</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.155</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.616</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.910</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.755</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.622</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.890</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.532</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.636</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.845</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.169</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.637</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.843</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.152</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.648</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.808</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.945</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.651</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.799</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.899</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.654</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.790</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.851</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.654</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.789</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.847</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.662</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.764</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.736</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.666</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.753</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.691</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.671</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.736</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.626</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.716</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.607</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.239</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.731</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.563</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.140</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.737</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.548</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.108</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.756</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.496</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.008</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.775</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.445</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.922</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.803</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.376</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.816</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.822</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.330</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.755</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.923</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.103</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.511</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.948</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.051</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.466</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.951</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.046</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.461</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">29</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.976</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">0.997</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.422</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.119609e+22</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">21.077765</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">48.533347</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.248650e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">6.395588</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">14.726385</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.128407e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.108589</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.670716</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.374617e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.573588</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.136246</scalar>
                     </list>
                  </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">0.0188 -0.0215 -0.0118</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.0309</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-101.6664 -112.8910 -100.4704</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-17.6253 14.1626 15.5788</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.3429 -7.8817 4.5388 -17.6253 14.1626 15.5788</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.5459 -0.5667 -0.0913 -0.1855 0.1711 -0.3106 0.1943 0.0945 0.0296 -0.1367</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4004.1734 -1875.8222 -639.2399 -183.0602 111.3955 -198.2556 120.2581 37.9034 40.2286 -1117.9476 -789.8591 -424.5095 120.9293 101.7299 -43.7922</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="140">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
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               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="60">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </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:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-687.2487672</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.136E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.743E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.2997855</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.3181484</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H20N4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0063627 -0.0090256 0.0050963</array>
                  <array dataType="xsd:double"
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.71" size="3">-0.000008986 0.000032820 -0.000005702</array>
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                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.401177"
                        y3="0.394755"
                        z3="0.316769"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.107416"
                        y3="-2.397822"
                        z3="-0.967482"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.11164"
                        y3="2.424418"
                        z3="0.954596"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.635626"
                        y3="-0.734027"
                        z3="0.521306"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.651369"
                        y3="0.742686"
                        z3="-0.525279"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.440383"
                        y3="0.563941"
                        z3="0.850642"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.46032"
                        y3="-0.554068"
                        z3="-0.849198"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.006988"
                        y3="1.313742"
                        z3="-0.374424"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.029108"
                        y3="-1.297136"
                        z3="0.378956"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.194738"
                        y3="-1.461596"
                        z3="1.821247"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.209324"
                        y3="1.464106"
                        z3="-1.82824"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.771802"
                        y3="2.587455"
                        z3="0.043378"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.797988"
                        y3="-2.570102"
                        z3="-0.033627"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.438325"
                        y3="-1.653514"
                        z3="-0.319956"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.450699"
                        y3="1.66759"
                        z3="0.313239"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.268966"
                        y3="0.286392"
                        z3="1.530744"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.74926"
                        y3="1.218789"
                        z3="1.415819"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.771371"
                        y3="-1.213363"
                        z3="-1.41184"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.288161"
                        y3="-0.276656"
                        z3="-1.530261"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.183215"
                        y3="1.584299"
                        z3="-1.064024"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.681701"
                        y3="0.643669"
                        z3="-0.941745"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.70164"
                        y3="-0.622674"
                        z3="0.943657"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.206111"
                        y3="-1.567528"
                        z3="1.06954"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.584257"
                        y3="-0.769496"
                        z3="2.424904"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.598257"
                        y3="-2.360994"
                        z3="1.590169"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.080265"
                        y3="-1.771151"
                        z3="2.401072"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.601463"
                        y3="0.767933"
                        z3="-2.429863"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.094393"
                        y3="1.774207"
                        z3="-2.408469"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.609919"
                        y3="2.362534"
                        z3="-1.60098"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.114019"
                        y3="3.28916"
                        z3="0.589759"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.17184"
                        y3="3.117899"
                        z3="-0.839351"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.625046"
                        y3="2.342187"
                        z3="0.703327"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.650646"
                        y3="-2.324787"
                        z3="-0.694315"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.199429"
                        y3="-3.09582"
                        z3="0.85129"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.142532"
                        y3="-3.275997"
                        z3="-0.577404"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.15519999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H20N4/c1-5-7-11(3,9-13)15-16-12(4,10-14)8-6-2/h5-8H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,12,9,10,7,8,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.2,10.2,13.1,14.1,15.2,16.2/rA:36N2N2N1N1CCCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s2;s5;s6;s7;s8;s5;s6;s9;s10;s3s5;s4s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
