<?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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000250843</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="1.91761"
                        y3="0.2139"
                        z3="0.76288"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.07104"
                        y3="1.49439"
                        z3="0.65578"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.82246"
                        y3="-0.2015"
                        z3="-0.26752"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.2220"
                        y3="-0.85675"
                        z3="-0.00699"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.51645"
                        y3="0.27925"
                        z3="0.42309"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.59976"
                        y3="-0.68919"
                        z3="-0.20122"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.4101"
                        y3="-2.19101"
                        z3="-0.21303"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.20655"
                        y3="0.54595"
                        z3="0.03934"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.40909"
                        y3="1.61262"
                        z3="0.48131"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.20561"
                        y3="-1.53281"
                        z3="-0.53433"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.92635"
                        y3="-2.25463"
                        z3="-1.17973"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.13654"
                        y3="-2.41838"
                        z3="0.5838"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.32902"
                        y3="-3.00528"
                        z3="-0.19507"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.27477"
                        y3="0.67848"
                        z3="-0.1082"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.26506"
                        y3="1.13136"
                        z3="1.11948"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.83535"
                        y3="2.59982"
                        z3="0.69505"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.40999"
                        y3="-0.15662"
                        z3="-1.20444"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.05253"
                        y3="-1.1880"
                        z3="-0.09659"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
               </bondArray>
               <formula concise="C6H9N3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">114.0843</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/C6H9N3/c1-5-3-2-4-8-6(5)9-7/h2-4,9H,7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,6,9,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2/rA:18NN2NC3C3C3CC3C3HHHHHHHHH/rB:;s1;;s1s2s4;s4;s4;s6;s2s8;s6;s7;s7;s7;s8;s1;s9;s3;s3;/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-19904.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=000250843.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000250843</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">14.0030740 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="18">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 1 1 2 2 3 3 4 4 4 6 6 7 7 7 8 8 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">3 5 15 5 9 17 18 5 6 7 8 10 11 12 13 9 14 16</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="18">1.4328 1.4433 1.0438 1.3696 1.3546 1.0247 1.0273 1.4215 1.4014 1.4907 1.397 1.0907 1.0978 1.102 1.0998 1.4032 1.0865 1.0963</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">3 3 5 5 1 1 17 5 5 6 1 1 2 4 4 8 4 4 4 11 11 12 6 6 9 2 2 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="28">5 15 15 9 17 18 18 6 7 7 2 4 4 8 10 10 11 12 13 12 13 13 9 14 14 8 16 16</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="28">117.1877 106.8742 111.333 118.638 112.9943 107.468 106.5192 117.1983 122.4669 120.3127 114.6202 122.6405 122.5192 120.5883 119.7299 119.6795 111.9005 111.3617 112.0512 108.3481 106.709 106.1673 118.6504 120.7655 120.5835 122.3844 115.9478 121.6639</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">5 5 15 15 3 3 15 15 9 9 5 5 6 6 7 7 5 5 7 7 5 5 5 6 6 6 4 4 10 10 6 6 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">1 1 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="34">3 3 3 3 5 5 5 5 5 5 9 9 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="34">17 18 17 18 2 4 2 4 1 4 8 16 1 2 1 2 8 10 8 10 11 12 13 11 12 13 9 14 9 14 2 16 2 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="34">16.1461 -101.0701 -109.5286 133.2552 -124.6632 60.6057 -1.2318 -175.9629 -174.0806 0.6577 -1.6476 179.0643 174.8558 0.5376 -3.441 -177.7591 -0.7838 179.7826 177.5516 -1.882 -80.3081 41.1273 159.8788 101.4467 -137.1178 -18.3663 -0.1241 -179.8645 179.3097 -0.4307 1.3964 -179.3557 -178.8628 0.3852</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">90</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">108</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">18</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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= 2628 NPrTT= 13419 LenC2= 2565 LenP2D= 9480.</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= 108 RedAO= T EigKep= 1.61D-03 NBF= 108</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108</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 10 out of a maximum of 90</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="48">0.00210 0.00781 0.01003 0.01433 0.01606 0.01939 0.02061 0.02104 0.02116 0.02127 0.02226 0.03468 0.03636 0.07129 0.07449 0.13971 0.15370 0.15978 0.15991 0.16001 0.16023 0.16092 0.16351 0.16900 0.22022 0.22591 0.23304 0.24991 0.25394 0.33111 0.33407 0.33756 0.34036 0.34090 0.34737 0.35158 0.35400 0.38068 0.40667 0.41963 0.43301 0.43427 0.43833 0.45397 0.45880 0.47157 0.51386 0.52824</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.61881702D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00101690 0.00000094</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000100 0.00000043</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="80">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="80">2.67505 2.66727 1.93744 2.59256 2.57021 1.94067 1.93100 2.71388 2.67171 2.86876 2.67539 2.07280 2.08968 2.09068 2.08679 2.66640 2.06673 2.07147 2.16562 1.98829 1.95980 2.07174 2.00716 1.98937 1.99850 2.02807 2.15062 2.10209 1.97309 2.16221 2.14678 2.11773 2.07231 2.09263 1.97291 1.93597 1.92170 1.87555 1.87618 1.87791 2.05452 2.12045 2.10791 2.14502 2.02116 2.11697 0.76516 -1.59283 -1.73467 2.19052 -2.48379 0.70715 0.02504 -3.06721 -3.12836 -0.03562 -0.02913 3.12189 -3.12793 0.06780 0.08802 -2.99943 -0.03789 3.13834 3.03155 -0.07540 -1.29509 0.81285 2.88955 1.92390 -2.25135 -0.17465 -0.02006 -3.13517 3.08650 -0.02861 0.05637 -3.09516 -3.11151 0.02015</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="80">0.00001 -0.00007 -0.00001 -0.00002 0.00003 -0.00004 -0.00002 0.00004 -0.00006 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00004 -0.00001 0.00000 -0.00003 -0.00002 0.00005 -0.00001 -0.00003 -0.00004 0.00004 0.00001 -0.00004 0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00005 -0.00001 0.00001 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="80">0.00021 -0.00002 0.00001 -0.00003 0.00005 -0.00002 -0.00009 0.00005 -0.00005 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00001 0.00000 -0.00030 -0.00044 0.00009 -0.00006 -0.00029 -0.00053 0.00016 0.00003 -0.00009 0.00004 0.00003 -0.00004 0.00002 -0.00004 0.00000 0.00004 -0.00005 -0.00017 -0.00004 0.00001 0.00006 0.00021 0.00002 0.00000 -0.00002 0.00004 -0.00001 -0.00003 -0.00062 0.00003 0.00044 0.00108 0.00114 0.00093 -0.00008 -0.00028 -0.00007 0.00013 0.00000 -0.00017 0.00007 -0.00015 0.00025 0.00003 0.00005 0.00007 -0.00013 -0.00011 0.00041 0.00026 0.00039 0.00059 0.00045 0.00057 0.00007 0.00003 0.00005 0.00001 -0.00009 0.00009 -0.00006 0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="80">-0.00004 -0.00015 -0.00005 0.00001 0.00002 -0.00006 0.00004 0.00007 -0.00008 0.00004 0.00001 -0.00002 -0.00007 0.00003 -0.00002 -0.00006 -0.00001 0.00000 0.00016 0.00013 0.00015 0.00002 -0.00007 0.00013 0.00002 0.00001 -0.00005 0.00002 0.00008 0.00000 -0.00006 0.00002 0.00004 -0.00005 0.00015 -0.00021 0.00000 0.00000 0.00005 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00005 0.00006 0.00023 0.00015 -0.00056 -0.00065 -0.00075 -0.00103 0.00003 -0.00026 -0.00026 0.00003 -0.00049 0.00017 0.00052 0.00021 0.00067 0.00036 0.00000 -0.00023 -0.00015 -0.00038 0.00151 0.00146 0.00134 0.00166 0.00161 0.00149 -0.00042 -0.00037 -0.00019 -0.00013 0.00069 -0.00001 0.00064 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="80">0.00017 -0.00017 -0.00005 -0.00002 0.00007 -0.00008 -0.00005 0.00012 -0.00013 0.00006 0.00001 -0.00001 -0.00007 0.00003 -0.00006 -0.00010 -0.00002 0.00000 -0.00014 -0.00031 0.00024 -0.00004 -0.00036 -0.00040 0.00018 0.00005 -0.00013 0.00006 0.00011 -0.00005 -0.00004 -0.00002 0.00004 -0.00001 0.00010 -0.00039 -0.00003 0.00001 0.00012 0.00021 0.00001 -0.00002 0.00001 0.00003 -0.00006 0.00003 -0.00039 0.00017 -0.00012 0.00044 0.00039 -0.00010 -0.00005 -0.00054 -0.00032 0.00016 -0.00050 0.00000 0.00060 0.00005 0.00092 0.00038 0.00005 -0.00016 -0.00027 -0.00049 0.00192 0.00172 0.00172 0.00226 0.00206 0.00206 -0.00036 -0.00034 -0.00014 -0.00012 0.00059 0.00008 0.00058 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="80">2.67522 2.66711 1.93739 2.59254 2.57027 1.94059 1.93095 2.71400 2.67157 2.86882 2.67540 2.07279 2.08961 2.09071 2.08673 2.66630 2.06671 2.07147 2.16548 1.98798 1.96004 2.07170 2.00680 1.98897 1.99868 2.02811 2.15049 2.10216 1.97320 2.16216 2.14674 2.11770 2.07235 2.09261 1.97301 1.93559 1.92166 1.87556 1.87630 1.87812 2.05453 2.12043 2.10792 2.14504 2.02110 2.11700 0.76477 -1.59266 -1.73479 2.19096 -2.48340 0.70705 0.02499 -3.06774 -3.12869 -0.03545 -0.02962 3.12189 -3.12734 0.06786 0.08894 -2.99905 -0.03784 3.13818 3.03128 -0.07589 -1.29317 0.81457 2.89127 1.92616 -2.24929 -0.17259 -0.02042 -3.13551 3.08636 -0.02873 0.05696 -3.09508 -3.11094 0.02021</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">0.000070 0.000021 0.003853 0.001017</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.639493e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="18">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 1 1 2 2 3 3 4 4 4 6 6 7 7 7 8 8 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">3 5 15 5 9 17 18 5 6 7 8 10 11 12 13 9 14 16</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="18">1.4156 1.4115 1.0252 1.3719 1.3601 1.027 1.0218 1.4361 1.4138 1.5181 1.4158 1.0969 1.1058 1.1063 1.1043 1.411 1.0937 1.0962</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">-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 =   -0.0001|-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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">3 3 5 5 1 1 17 5 5 6 1 1 2 4 4 8 4 4 4 11 11 12 6 6 9 2 2 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="28">5 15 15 9 17 18 18 6 7 7 2 4 4 8 10 10 11 12 13 12 13 13 9 14 14 8 16 16</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="28">124.081 113.9207 112.2881 118.7022 115.0019 113.9826 114.5058 116.1997 123.2212 120.4412 113.0498 123.8852 123.0014 121.3368 118.7346 119.8988 113.0392 110.9231 110.1051 107.461 107.4972 107.5962 117.7151 121.4929 120.7744 122.9004 115.8039 121.2934</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">5 5 15 15 3 3 15 15 9 9 5 5 6 6 7 7 5 5 7 7 5 5 5 6 6 6 4 4 10 10 6 6 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">1 1 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="33">3 3 3 3 5 5 5 5 5 5 9 9 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="33">17 18 17 18 2 4 2 4 1 4 8 16 1 2 1 2 8 10 8 10 11 12 13 11 12 13 9 14 9 14 2 16 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="33">43.8405 -91.2626 -99.3894 125.5075 -142.3108 40.5165 1.4347 -175.738 -179.2421 -2.0407 -1.6688 178.8713 -179.2175 3.8849 5.043 -171.8547 -2.171 179.8136 173.6953 -4.3202 -74.203 46.5727 165.5589 110.2313 -128.993 -10.0068 -1.1494 -179.6317 176.8433 -1.6391 3.2296 -177.3395 -178.2766</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="1.917609"
                                 y3="0.213901"
                                 z3="0.762883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.071038"
                                 y3="1.494387"
                                 z3="0.655778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.822461"
                                 y3="-0.201495"
                                 z3="-0.26752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.221996"
                                 y3="-0.856752"
                                 z3="-0.006988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.516446"
                                 y3="0.279246"
                                 z3="0.423089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.599758"
                                 y3="-0.689185"
                                 z3="-0.201215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.410098"
                                 y3="-2.191007"
                                 z3="-0.213031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.206551"
                                 y3="0.545947"
                                 z3="0.039335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.409092"
                                 y3="1.612619"
                                 z3="0.48131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.205608"
                                 y3="-1.532807"
                                 z3="-0.534331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.926352"
                                 y3="-2.254628"
                                 z3="-1.179733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.136539"
                                 y3="-2.418382"
                                 z3="0.5838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.329024"
                                 y3="-3.005276"
                                 z3="-0.195072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.274768"
                                 y3="0.67848"
                                 z3="-0.108195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.265063"
                                 y3="1.131356"
                                 z3="1.119477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.835347"
                                 y3="2.599824"
                                 z3="0.695045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.409988"
                                 y3="-0.156623"
                                 z3="-1.204439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.052525"
                                 y3="-1.188004"
                                 z3="-0.096593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                        </bondArray>
                        <formula concise="C6H9N3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">114.0843</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H9N3/c1-5-3-2-4-8-6(5)9-7/h2-4,9H,7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,6,9,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2/rA:18NN2NC3C3C3CC3C3HHHHHHHHH/rB:;s1;;s1s2s4;s4;s4;s6;s2s8;s6;s7;s7;s7;s8;s1;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                     </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="108">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="108">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="108">1.15941 0.83087 0.84261 0.78551 0.89287 1.09669 1.02489 0.10648 0.31670 0.29716 1.15972 0.83038 0.88475 0.73226 1.00683 1.04841 0.88261 0.03402 0.16267 0.30087 1.15950 0.83088 0.86079 0.77916 1.08274 1.04856 0.88573 0.42868 0.29877 0.14551 1.17433 0.81406 0.75708 0.33886 0.91511 0.88952 0.80357 -0.10355 -0.11265 0.18415 1.17441 0.81401 0.76777 0.36361 0.84369 0.89128 0.81147 -0.00243 0.14900 0.22252 1.17440 0.81407 0.75862 0.50854 0.92252 0.92997 0.76598 0.07735 0.13840 0.23237 1.17416 0.81431 0.72301 0.72019 0.93379 0.88759 0.92864 0.26502 0.16966 0.22209 1.17435 0.81417 0.75437 0.49267 0.94051 0.90604 0.79017 0.15385 -0.06821 0.22198 1.17442 0.81420 0.76828 0.49042 0.86496 0.94939 0.77429 0.12722 0.17112 0.21586 0.51825 0.23862 0.51209 0.25563 0.50844 0.24595 0.51206 0.25535 0.51742 0.25047 0.48826 0.19814 0.51635 0.24400 0.50661 0.21766 0.50774 0.20441</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.4750 -2.5116 -1.6776</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3613</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-52.7885 -51.0563 -55.6135</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.8131 -1.0749 1.5517</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.3643 2.0964 -2.4607 -3.8131 -1.0749 1.5517</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-45.2786 -1.9410 -30.5958 -5.2713 -2.3492 -10.2069 2.8213 1.7384 -9.2284 1.1848</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-966.2434 -531.0485 -131.3992 31.3076 11.1133 52.7871 -54.4886 -12.2225 -55.0024 -203.4202 -171.4509 -114.3970 -0.2525 -1.0497 25.1808</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="1.902999"
                                 y3="0.334198"
                                 z3="0.594796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.098274"
                                 y3="1.506955"
                                 z3="0.696161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.839971"
                                 y3="-0.310794"
                                 z3="-0.247771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.222437"
                                 y3="-0.843584"
                                 z3="-0.045735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.507245"
                                 y3="0.315695"
                                 z3="0.385642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.615286"
                                 y3="-0.675195"
                                 z3="-0.22028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.414659"
                                 y3="-2.210638"
                                 z3="-0.218507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.249081"
                                 y3="0.558523"
                                 z3="0.063628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.446648"
                                 y3="1.611449"
                                 z3="0.551848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.212722"
                                 y3="-1.533233"
                                 z3="-0.551923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.049746"
                                 y3="-2.281189"
                                 z3="-1.121007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.046927"
                                 y3="-2.464867"
                                 z3="0.653041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.367193"
                                 y3="-2.986075"
                                 z3="-0.301269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.32721"
                                 y3="0.689837"
                                 z3="-0.064814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.228417"
                                 y3="1.232035"
                                 z3="0.967796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.883025"
                                 y3="2.577358"
                                 z3="0.831475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.672873"
                                 y3="-0.191656"
                                 z3="-1.254014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.062937"
                                 y3="-1.267219"
                                 z3="0.034533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                        </bondArray>
                        <formula concise="C6H9N3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">114.0843</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H9N3/c1-5-3-2-4-8-6(5)9-7/h2-4,9H,7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,6,9,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2/rA:18NN2NC3C3C3CC3C3HHHHHHHHH/rB:;s1;;s1s2s4;s4;s4;s6;s2s8;s6;s7;s7;s7;s8;s1;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 2.321794 0.000000 1.415574 3.581690 0.000000 2.512953 2.467967 3.114968 0.000000 1.411460 1.371924 2.497061 1.436123 0.000000 3.749874 2.811222 4.470219 1.413806 2.419533 0.000000 3.058237 3.862670 3.080975 1.518084 2.599217 2.545244 0.000000 4.191924 2.434254 5.172149 2.466809 2.785676 1.415754 3.852708 0.000000 3.585157 1.360094 4.765449 2.807665 2.350383 2.419372 4.320446 1.410996 0.000000 4.662770 3.907857 5.207358 2.166351 3.419910 1.096880 2.733711 2.180749 3.419678 0.000000 3.242263 4.355466 2.801768 2.200311 3.050919 3.239278 1.105812 4.511051 4.917627 3.395143 0.000000 2.927630 4.133850 2.943892 2.174427 2.845045 3.324604 1.106341 4.511314 4.779592 3.597943 1.783534 0.000000 4.120791 4.610261 4.176828 2.162527 3.483988 2.627634 1.104284 4.029743 4.798985 2.362109 1.782288 1.783844 0.000000 5.283621 3.416546 6.250508 3.462854 3.878909 2.195032 4.736872 1.093665 2.183152 2.534048 5.394468 5.440638 4.725457 0.000000 1.025250 2.358572 2.057164 3.367807 2.034949 4.452315 4.068051 4.617264 3.717939 5.447933 4.253834 3.893851 5.112746 5.676729 0.000000 4.407012 2.085523 5.640291 3.902549 3.320734 3.428844 5.413568 2.190726 1.096173 4.349649 6.001567 5.834422 5.876448 2.540027 4.328098 0.000000 2.070586 3.790477 1.026958 3.204336 2.763299 4.437423 3.201265 5.150201 4.845903 5.114861 2.649222 3.383496 4.237747 6.179985 2.675982 5.724762 0.000000 2.055209 4.257587 1.021840 3.313546 3.026624 4.722413 2.822666 5.617091 5.375006 5.314816 2.533050 2.425120 3.851366 6.683854 2.795295 6.314936 1.723177 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.7907826 1.4246191 0.9750939</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= 107 108 108 108 108 MxSgAt= 18 MxSgA2= 18.</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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= 2628 NPrTT= 13419 LenC2= 2564 LenP2D= 9463.</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= 108 RedAO= T EigKep= 1.67D-03 NBF= 108</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108</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= 107 107 108 108 108 MxSgAt= 18 MxSgA2= 18.</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">-397.575432643720</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-397.616739019219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041306375499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-397.707818800783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.091079781564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-397.715016511228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007197710445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-397.722711836897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007695325669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-397.723295525577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000583688681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-397.723308697298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013171720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-397.723314475002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005777704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-397.723409748821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000095273819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-397.723409527821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000221000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-397.723409941522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000413701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-397.723409969345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-397.723409979399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-397.723409979726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-397.723409979741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-397.723409979742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-397.723409979738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-397.723409980</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">3.960194246416e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.789402544977e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.638341219877e+02</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=18335881.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       54874 IEndB=       54874 NGot=   939524096 MDV=   922143782</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   922143782 LenY=   922131677</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=   5886 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">-5.80293002e-01 -9.88143679e-01 -6.60021805e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="18">7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012551176 0.023764837 -0.001126937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007433344 0.001153506 0.003805509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008833278 -0.023087484 -0.003415300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001987965 -0.001437859 -0.000948997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009606322 0.008669316 0.013399311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001750725 -0.003779512 -0.003526594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005452682 -0.012183026 0.002960573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009812880 0.007534287 0.000046025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000227619 0.005348538 0.000535585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000940423 -0.003806954 -0.000506427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004510658 -0.001480789 -0.004422632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003438039 0.000753349 0.000979866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004010847 -0.000334461 -0.000695925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005247577 0.001504113 -0.000149898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011367177 -0.009048317 0.000130801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000273363 -0.000367553 -0.000092827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003042467 0.008830239 -0.007655167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007961966 -0.002032230 0.000683034</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.023764837</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007087679</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-397.729713109433</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-397.729729863428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016753995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-397.729729827274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000036154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-397.729729926018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000098744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-397.729729932965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-397.729729934482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-397.729729934516</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">-397.729729934520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-397.729729934519</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">-397.729729935</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.957824869997e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.784497670641e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.616086860170e+02</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=18335397.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       54874 IEndB=       54874 NGot=   939524096 MDV=   922143782</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   922143782 LenY=   922131677</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=   5886 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"/>
                  </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="108">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="108">O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="108">-14.030401 -14.014143 -13.988710 -9.967492 -9.929398 -9.921725 -9.915367 -9.902901 -9.902164 -0.907596 -0.851926 -0.737559 -0.732738 -0.676938 -0.625542 -0.565695 -0.549050 -0.482549 -0.467999 -0.461004 -0.428095 -0.416004 -0.385107 -0.381679 -0.356089 -0.345996 -0.342761 -0.322447 -0.268586 -0.241118 -0.208971 -0.202035 -0.181107 -0.050073 -0.033775 0.048583 0.079885 0.097503 0.103198 0.115771 0.124992 0.135332 0.138973 0.154315 0.157636 0.164532 0.176545 0.204354 0.228296 0.243331 0.251789 0.260862 0.285484 0.293040 0.298040 0.328451 0.349060 0.352101 0.365753 0.367150 0.376918 0.392589 0.404979 0.422099 0.427113 0.434315 0.451010 0.469358 0.498942 0.530236 0.543377 0.559594 0.572124 0.614968 0.628428 0.648534 0.667338 0.676373 0.707538 0.733195 0.809940 0.870838 0.881605 0.919016 0.928326 0.943935 0.977485 0.996695 1.035318 1.067659 1.069672 1.105249 1.133864 1.211046 1.222059 1.315325 1.365976 1.424726 1.535637 22.310946 22.498684 22.576264 22.617608 22.653121 22.736394 31.409183 31.473128 31.565662</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="108">22.048102 22.050631 22.046176 15.956015 15.956187 15.956273 15.955509 15.955383 15.956363 1.916418 1.889865 1.620045 1.879665 1.698686 1.585370 1.541521 1.607344 1.421222 1.390549 1.402857 1.372665 1.409414 1.024965 1.307415 1.213783 1.251223 1.245454 1.420863 1.275553 1.330813 1.769906 1.818346 1.616660 1.594986 1.579421 1.349127 1.751510 1.709481 1.123405 1.341180 1.447650 1.273932 1.213207 1.250565 1.659993 1.162114 0.968482 1.517534 1.413348 1.420950 1.899466 1.098280 1.311393 1.418214 1.584748 1.451553 1.415200 1.964812 1.483247 1.673046 2.446301 1.990012 2.252052 1.856610 1.865378 2.191746 1.879804 2.149416 2.262782 2.003084 2.094487 2.582427 2.141224 2.980083 2.350560 1.988740 2.043978 1.888283 2.481601 2.408061 2.544030 3.126999 2.738107 3.046275 2.776247 2.854127 3.152127 2.724213 2.838937 2.954881 2.631350 2.584876 2.647148 2.770618 2.716996 3.155982 3.284132 3.135113 4.038482 57.410555 57.409230 57.402139 57.399601 57.387100 57.384527 80.081622 80.060078 80.071402</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.957824869997D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT613.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-10T02:50:55.000+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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">N N N C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.353191 -0.042503 -0.520319 0.339510 -0.035319 -0.322225 -0.838468 -0.179898 -0.350139 0.243135 0.232279 0.245614 0.232589 0.232106 0.313601 0.239651 0.275732 0.287846</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="28">-9.92172 -9.91537 -9.90290 -9.90216 -0.90760 -0.85193 -0.73756 -0.73274 -0.67694 -0.62554 -0.56569 -0.54905 -0.48255 -0.46800 -0.46100 -0.42809 -0.41600 -0.38511 -0.38168 -0.35609 -0.34600 -0.34276 -0.32245 -0.26859 -0.24112 -0.20897 -0.20204 -0.18111</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="75">-0.05007 -0.03377 0.04858 0.07988 0.09750 0.10320 0.11577 0.12499 0.13533 0.13897 0.15432 0.15764 0.16453 0.17655 0.20435 0.22830 0.24333 0.25179 0.26086 0.28548 0.29304 0.29804 0.32845 0.34906 0.35210 0.36575 0.36715 0.37692 0.39259 0.40498 0.42210 0.42711 0.43432 0.45101 0.46936 0.49894 0.53024 0.54338 0.55959 0.57212 0.61497 0.62843 0.64853 0.66734 0.67637 0.70754 0.73319 0.80994 0.87084 0.88160 0.91902 0.92833 0.94393 0.97748 0.99670 1.03532 1.06766 1.06967 1.10525 1.13386 1.21105 1.22206 1.31532 1.36598 1.42473 1.53564 22.31095 22.49868 22.57626 22.61761 22.65312 22.73639 31.40918 31.47313 31.56566</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="108">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="108">O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="108">-14.03040 -14.01414 -13.98871 -9.96749 -9.92940 -9.92172 -9.91537 -9.90290 -9.90216 -0.90760 -0.85193 -0.73756 -0.73274 -0.67694 -0.62554 -0.56569 -0.54905 -0.48255 -0.46800 -0.46100 -0.42809 -0.41600 -0.38511 -0.38168 -0.35609 -0.34600 -0.34276 -0.32245 -0.26859 -0.24112 -0.20897 -0.20204 -0.18111 -0.05007 -0.03377 0.04858 0.07988 0.09750 0.10320 0.11577 0.12499 0.13533 0.13897 0.15432 0.15764 0.16453 0.17655 0.20435 0.22830 0.24333 0.25179 0.26086 0.28548 0.29304 0.29804 0.32845 0.34906 0.35210 0.36575 0.36715 0.37692 0.39259 0.40498 0.42210 0.42711 0.43432 0.45101 0.46936 0.49894 0.53024 0.54338 0.55959 0.57212 0.61497 0.62843 0.64853 0.66734 0.67637 0.70754 0.73319 0.80994 0.87084 0.88160 0.91902 0.92833 0.94393 0.97748 0.99670 1.03532 1.06766 1.06967 1.10525 1.13386 1.21105 1.22206 1.31532 1.36598 1.42473 1.53564 22.31095 22.49868 22.57626 22.61761 22.65312 22.73639 31.40918 31.47313 31.56566</array>
                        <matrix cols="108"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="108">0.59308 -0.00071 0.00008 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.09470 0.03276 0.02256 0.04721 -0.04856 -0.03129 -0.01831 0.02044 -0.00289 -0.00680 0.00338 -0.01154 -0.00227 -0.00400 -0.00762 0.00596 0.00306 -0.00282 -0.01225 0.01034 0.00647 0.01771 0.00569 -0.01355 -0.00172 0.01340 0.01454 -0.04231 -0.07096 0.01137 -0.00280 0.01188 0.00828 -0.00492 0.01253 0.02191 0.00197 0.00113 0.00887 -0.02036 0.00109 0.02429 -0.00085 0.01108 0.01635 -0.00250 -0.00738 -0.00316 -0.00623 0.00707 0.00325 -0.01633 0.00012 -0.00477 0.01039 0.00101 -0.00901 0.00923 0.00983 0.00432 -0.00618 -0.00415 0.02029 0.01715 0.00822 -0.00305 0.00325 0.00807 0.00103 -0.01964 -0.01889 0.00497 -0.00798 -0.00100 -0.00911 0.01896 0.04278 -0.00622 -0.01190 0.04292 0.03090 0.03016 0.01686 -0.01320 -0.00437 -0.01801 0.03801 -0.01927 0.06820 0.10102 -0.00904 0.00334 0.00620 0.00402 0.00000 0.00071 -0.34858 -1.46441 0.91470 0.44313 -0.00052 0.00011 0.00005 0.00003 0.00004 0.00001 0.00000 0.00001 -0.12126 0.04209 0.02908 0.06074 -0.06268 -0.04050 -0.02376 0.02654 -0.00362 -0.00894 0.00436 -0.01507 -0.00295 -0.00527 -0.01004 0.00786 0.00400 -0.00370 -0.01608 0.01356 0.00846 0.02319 0.00743 -0.01782 -0.00234 0.01762 0.01872 -0.05554 -0.09254 0.01470 -0.00397 0.01518 0.01006 -0.00686 0.01655 0.02872 0.00270 0.00149 0.01180 -0.02662 0.00107 0.03143 -0.00192 0.01450 0.02052 -0.00356 -0.01078 -0.00440 -0.00716 0.01010 0.00509 -0.02360 0.00084 -0.00601 0.01631 0.00135 -0.01405 0.01445 0.01234 0.00804 -0.00885 -0.00756 0.02806 0.02308 0.01278 -0.00450 0.00591 0.01244 0.00182 -0.02772 -0.02735 0.00920 -0.01136 -0.00126 -0.01414 0.02781 0.06577 -0.01044 -0.01953 0.06744 0.04889 0.04776 0.02541 -0.02066 -0.00803 -0.03059 0.06430 -0.03387 0.11645 0.17212 0.00565 -0.00220 -0.00402 -0.00272 0.00015 -0.00054 0.38105 1.60513 -1.00632 0.01467 0.00009 -0.00042 -0.00011 -0.00033 -0.00038 -0.00004 0.00002 -0.00005 0.34376 -0.12152 -0.08569 -0.17632 0.18413 0.12138 0.07193 -0.08111 0.01079 0.03160 -0.01009 0.04238 0.00928 0.01691 0.03192 -0.02405 -0.01178 0.01347 0.04971 -0.04416 -0.02622 -0.07424 -0.01579 0.05624 0.00937 -0.05365 -0.04410 0.15688 0.24211 -0.03476 0.02025 -0.03406 -0.00430 0.02973 -0.05218 -0.07817 -0.01053 -0.00355 -0.03543 0.07089 0.00661 -0.07247 0.02437 -0.04193 -0.03080 0.02166 0.06349 0.02210 -0.00886 -0.05685 -0.03892 0.13315 -0.02586 0.01254 -0.13078 -0.00811 0.11755 -0.11489 -0.02638 -0.08451 0.04957 0.07496 -0.11666 -0.07967 -0.09332 0.02581 -0.05574 -0.08423 -0.02386 0.12611 0.13665 -0.10342 0.07580 -0.01644 0.12424 -0.16374 -0.46806 0.12488 0.20489 -0.54964 -0.34642 -0.37802 -0.17093 0.17348 0.12294 0.29863 -0.63347 0.42341 -1.23255 -1.84517 0.01569 0.00081 -0.00834 0.00256 -0.01467 0.00517 -0.10577 -0.43337 0.30458 -0.01586 0.00085 0.00145 0.00166 0.00126 0.00113 -0.00075 -0.00074 -0.00018 0.27813 -0.08256 -0.06429 -0.15996 0.17858 0.11282 0.08331 -0.10228 0.03380 0.01214 -0.02213 0.08040 0.02571 0.01265 0.03539 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                                dictRef="g:totaloccup"
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               <property>
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                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.351138 -0.070368 -0.546441 0.319130 0.020009 -0.316479 -0.808075 -0.192909 -0.337788 0.232915 0.226432 0.232837 0.225701 0.227564 0.316836 0.235486 0.285935 0.300352</array>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.97464771e-01 -9.74966521e-01 -6.07762745e-01</array>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.8087 1.1934 -3.0021 -3.5524 -1.5993 0.8805</array>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.304E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.807E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.3447566,0.8872412,-2.2319978,-2.6410935,-1.1890507,0.6546639</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H9N3)]</scalar>
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1974648 -0.9749665 -0.6077627</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="1.90299938"
                        y3="0.33419842"
                        z3="0.59479604">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000114364 0.000028766 -0.000015732</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000028111 -0.000009374 -0.000016735</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000052194 -0.000016413 -0.000074714</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000104726 -0.000007361 -0.000043318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000096773 0.000023434 0.000076950</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000058917 -0.000029111 0.000023098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000020356 -0.000054589 -0.000032277</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000016964 0.000032984 0.000013210</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000063905 -0.000044085 -0.000014906</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000001154 0.000004283 0.000000578</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000002894 0.000003785 0.000025148</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000002931 0.000031591 0.000017735</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000005858 0.000019747 -0.000009532</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000008947 -0.000005359 -0.000013201</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000031956 -0.000017057 -0.000014338</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000001747 -0.000002968 0.000009515</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000014839 0.000019505 0.000044074</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000022799 0.000022220 0.000024444</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.0982742"
                        y3="1.50695513"
                        z3="0.69616098"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.83997117"
                        y3="-0.31079394"
                        z3="-0.24777077"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.22243709"
                        y3="-0.84358358"
                        z3="-0.04573527"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.50724488"
                        y3="0.31569464"
                        z3="0.38564239"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.61528597"
                        y3="-0.67519511"
                        z3="-0.22028017"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.41465889"
                        y3="-2.21063822"
                        z3="-0.21850701"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.24908079"
                        y3="0.55852263"
                        z3="0.06362784"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.44664774"
                        y3="1.61144877"
                        z3="0.5518475"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.21272217"
                        y3="-1.53323271"
                        z3="-0.55192259"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.04974628"
                        y3="-2.28118877"
                        z3="-1.12100708"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.04692674"
                        y3="-2.46486655"
                        z3="0.65304135"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.36719271"
                        y3="-2.98607514"
                        z3="-0.30126912"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.32720975"
                        y3="0.68983715"
                        z3="-0.06481367"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.22841737"
                        y3="1.23203534"
                        z3="0.96779593"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.88302462"
                        y3="2.57735758"
                        z3="0.83147527"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.67287271"
                        y3="-0.19165596"
                        z3="-1.25401438"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.06293662"
                        y3="-1.26721867"
                        z3="0.03453277"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">114.0843</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H9N3/c1-5-3-2-4-8-6(5)9-7/h2-4,9H,7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,6,9,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2/rA:18NN2NC3C3C3CC3C3HHHHHHHHH/rB:;s1;;s1s2s4;s4;s4;s6;s2s8;s6;s7;s7;s7;s8;s1;s9;s3;s3;/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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000250843</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">48</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H9N3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N" id="a1" x3="1.9030" y3="0.3342" z3="0.5948"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.09827"
                        y3="1.50696"
                        z3="0.69616"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.83997"
                        y3="-0.31079"
                        z3="-0.24777"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.22244"
                        y3="-0.84358"
                        z3="-0.04574"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.50725"
                        y3="0.3157"
                        z3="0.38564"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.61529"
                        y3="-0.6752"
                        z3="-0.22028"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.41466"
                        y3="-2.21064"
                        z3="-0.21851"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.24908"
                        y3="0.55852"
                        z3="0.06363"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.44665"
                        y3="1.61145"
                        z3="0.55185"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.21272"
                        y3="-1.53323"
                        z3="-0.55192"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.04975"
                        y3="-2.28119"
                        z3="-1.12101"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.04693"
                        y3="-2.46487"
                        z3="0.65304"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.36719"
                        y3="-2.98608"
                        z3="-0.30127"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.32721"
                        y3="0.68984"
                        z3="-0.06481"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.22842"
                        y3="1.23203"
                        z3="0.9678"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.88303"
                        y3="2.57736"
                        z3="0.83148"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.67287"
                        y3="-0.19166"
                        z3="-1.25401"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.06294"
                        y3="-1.26722"
                        z3="0.03453"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
               </bondArray>
               <formula concise="C6H9N3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">114.0843</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/C6H9N3/c1-5-3-2-4-8-6(5)9-7/h2-4,9H,7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,6,9,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2/rA:18NN2NC3C3C3CC3C3HHHHHHHHH/rB:;s1;;s1s2s4;s4;s4;s6;s2s8;s6;s7;s7;s7;s8;s1;s9;s3;s3;/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-20446.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=000250843-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000250843</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">14.0030740 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000130 0.000049 0.009456 0.002442</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.996177e-07</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">429.3767635914</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">108</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">252</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">108</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">33</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="1.902999"
                                 y3="0.334198"
                                 z3="0.594796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.098274"
                                 y3="1.506955"
                                 z3="0.696161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.839971"
                                 y3="-0.310794"
                                 z3="-0.247771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.222437"
                                 y3="-0.843584"
                                 z3="-0.045735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.507245"
                                 y3="0.315695"
                                 z3="0.385642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.615286"
                                 y3="-0.675195"
                                 z3="-0.22028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.414659"
                                 y3="-2.210638"
                                 z3="-0.218507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.249081"
                                 y3="0.558523"
                                 z3="0.063628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.446648"
                                 y3="1.611449"
                                 z3="0.551848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.212722"
                                 y3="-1.533233"
                                 z3="-0.551923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.049746"
                                 y3="-2.281189"
                                 z3="-1.121007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.046927"
                                 y3="-2.464867"
                                 z3="0.653041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.367193"
                                 y3="-2.986075"
                                 z3="-0.301269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.32721"
                                 y3="0.689837"
                                 z3="-0.064814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.228417"
                                 y3="1.232035"
                                 z3="0.967796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.883025"
                                 y3="2.577358"
                                 z3="0.831475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.672873"
                                 y3="-0.191656"
                                 z3="-1.254014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.062937"
                                 y3="-1.267219"
                                 z3="0.034533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                        </bondArray>
                        <formula concise="C6H9N3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">114.0843</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H9N3/c1-5-3-2-4-8-6(5)9-7/h2-4,9H,7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,6,9,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2/rA:18NN2NC3C3C3CC3C3HHHHHHHHH/rB:;s1;;s1s2s4;s4;s4;s6;s2s8;s6;s7;s7;s7;s8;s1;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 2.321794 0.000000 1.415574 3.581690 0.000000 2.512952 2.467967 3.114968 0.000000 1.411459 1.371924 2.497060 1.436123 0.000000 3.749874 2.811222 4.470219 1.413807 2.419533 0.000000 3.058236 3.862669 3.080974 1.518084 2.599217 2.545244 0.000000 4.191924 2.434254 5.172150 2.466810 2.785676 1.415754 3.852709 0.000000 3.585157 1.360095 4.765450 2.807665 2.350383 2.419372 4.320447 1.410996 0.000000 4.662770 3.907857 5.207357 2.166351 3.419910 1.096880 2.733711 2.180749 3.419679 0.000000 3.242263 4.355466 2.801768 2.200311 3.050919 3.239278 1.105812 4.511051 4.917627 3.395142 0.000000 2.927630 4.133850 2.943892 2.174427 2.845046 3.324604 1.106341 4.511315 4.779593 3.597943 1.783534 0.000000 4.120791 4.610261 4.176828 2.162526 3.483988 2.627634 1.104285 4.029743 4.798985 2.362108 1.782288 1.783844 0.000000 5.283621 3.416547 6.250509 3.462854 3.878909 2.195032 4.736872 1.093665 2.183152 2.534048 5.394468 5.440639 4.725457 0.000000 1.025250 2.358571 2.057164 3.367807 2.034948 4.452314 4.068050 4.617264 3.717939 5.447933 4.253834 3.893851 5.112746 5.676729 0.000000 4.407013 2.085524 5.640291 3.902550 3.320734 3.428844 5.413568 2.190726 1.096173 4.349649 6.001567 5.834423 5.876448 2.540028 4.328098 0.000000 2.070586 3.790477 1.026957 3.204336 2.763299 4.437423 3.201264 5.150202 4.845903 5.114861 2.649223 3.383496 4.237747 6.179986 2.675981 5.724763 0.000000 2.055210 4.257587 1.021841 3.313547 3.026624 4.722414 2.822666 5.617091 5.375007 5.314816 2.533051 2.425120 3.851366 6.683855 2.795295 6.314937 1.723177 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H9N3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="1.541876"
                                 y3="-1.054852"
                                 z3="-0.280153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.734693"
                                 y3="-1.483106"
                                 z3="-0.123431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.688196"
                                 y3="-0.560183"
                                 z3="0.387008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.039216"
                                 y3="0.883298"
                                 z3="-0.037976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.244259"
                                 y3="-0.521945"
                                 z3="-0.123893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.397195"
                                 y3="1.236707"
                                 z3="0.134778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.018345"
                                 y3="1.957579"
                                 z3="-0.21704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.415023"
                                 y3="0.253321"
                                 z3="0.171364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.031747"
                                 y3="-1.094328"
                                 z3="0.004469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.660354"
                                 y3="2.298988"
                                 z3="0.20862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.696233"
                                 y3="2.046665"
                                 z3="0.652068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.64378"
                                 y3="1.751984"
                                 z3="-1.10617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.538896"
                                 y3="2.941086"
                                 z3="-0.366328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.46689"
                                 y3="0.524257"
                                 z3="0.298922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.532906"
                                 y3="-2.074041"
                                 z3="-0.391106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.775733"
                                 y3="-1.898978"
                                 z3="-0.020411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.553941"
                                 y3="-0.35081"
                                 z3="1.383391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.193032"
                                 y3="0.160041"
                                 z3="-0.133163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                        </bondArray>
                        <formula concise="C6H9N3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">114.0843</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H9N3/c1-5-3-2-4-8-6(5)9-7/h2-4,9H,7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,6,9,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2/rA:18NN2NC3C3C3CC3C3HHHHHHHHH/rB:;s1;;s1s2s4;s4;s4;s6;s2s8;s6;s7;s7;s7;s8;s1;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.7907828 1.4246190 0.9750939</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= 2628 NPrTT= 13419 LenC2= 2564 LenP2D= 9463.</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= 108 RedAO= T EigKep= 1.67D-03 NBF= 108</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108</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= 107 107 108 108 108 MxSgAt= 18 MxSgA2= 18.</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">-397.584928289985</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-397.623219155963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038290865978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-397.711830748730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.088611592767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-397.717702210082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005871461351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-397.729183322563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011481112481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-397.729798644084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000615321521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-397.729816033745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017389661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-397.729824046601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008012856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-397.729718292179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000105754422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-397.729718414821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000122641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-397.729718443782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-397.729718475913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-397.729718484087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-397.729718484276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-397.729718484316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-397.729718484317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-397.729718484314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</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">-397.729718484</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">3.957825911150e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.784497828695e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.616087555045e+02</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=18335577.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       55054 IEndB=       55054 NGot=   939524096 MDV=   922143602</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   922143602 LenY=   922131497</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=   5886 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=    18.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     19 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=111111111111111111</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= 939523804 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=18331623.</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= 5886 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 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 0 Test12= 4.34D-15 1.75D-09 XBig12= 2.72D+02 9.54D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 54 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 1 Test12= 4.34D-15 1.75D-09 XBig12= 5.60D+01 1.25D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 2 Test12= 4.34D-15 1.75D-09 XBig12= 2.42D-01 6.91D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 3 Test12= 4.34D-15 1.75D-09 XBig12= 7.62D-05 8.73D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">32 vectors produced by pass 4 Test12= 4.34D-15 1.75D-09 XBig12= 6.53D-09 1.25D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 4.34D-15 1.75D-09 XBig12= 4.09D-13 6.65D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 4.34D-15 1.75D-09 XBig12= 1.65D-16 1.91D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 252 with 57 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 85.10 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">119.356 1.702 89.879 -2.531 2.724 46.074</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">234.607 -2.986 177.837 -10.885 10.132 71.632</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">PT407.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-10T02:52:46.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="33">-14.03040 -14.01414 -13.98871 -9.96748 -9.92940 -9.92171 -9.91537 -9.90291 -9.90216 -0.90759 -0.85193 -0.73756 -0.73274 -0.67694 -0.62554 -0.56569 -0.54905 -0.48255 -0.46800 -0.46100 -0.42809 -0.41600 -0.38511 -0.38168 -0.35609 -0.34600 -0.34276 -0.32245 -0.26859 -0.24112 -0.20897 -0.20203 -0.18111</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="75">-0.05007 -0.03377 0.04858 0.07989 0.09751 0.10321 0.11577 0.12499 0.13533 0.13897 0.15432 0.15764 0.16454 0.17654 0.20435 0.22830 0.24334 0.25180 0.26088 0.28551 0.29308 0.29804 0.32846 0.34906 0.35211 0.36578 0.36715 0.37691 0.39262 0.40497 0.42213 0.42711 0.43431 0.45107 0.46936 0.49897 0.53024 0.54337 0.55960 0.57212 0.61498 0.62843 0.64859 0.66735 0.67634 0.70754 0.73318 0.80993 0.87084 0.88161 0.91902 0.92833 0.94394 0.97749 0.99668 1.03532 1.06766 1.06968 1.10524 1.13387 1.21105 1.22205 1.31533 1.36599 1.42473 1.53569 22.31095 22.49868 22.57627 22.61761 22.65312 22.73640 31.40918 31.47313 31.56567</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="18">N N N C C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="18">-0.351160 -0.070430 -0.546465 0.319211 0.020171 -0.316580 -0.808118 -0.192914 -0.337782 0.232958 0.226414 0.232832 0.225710 0.227557 0.316822 0.235481 0.285933 0.300359</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="9">1 2 3 4 5 6 7 8 9</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="9">N N N C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="9">-0.034337 -0.070430 0.039827 0.319211 0.020171 -0.083622 -0.123162 0.034643 -0.102301</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.69401094e-01 1.10799238e+00 3.20264350e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.19356090e+02 1.70206643e+00 8.98787607e+01 -2.53128871e+00 2.72404021e+00 4.60739132e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-14.9908 -3.6759 -0.0006 0.0001 0.0004 4.4272 80.2518 151.7885 207.8521</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="48">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="48">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="48">80.2398 151.7861 207.8340 234.2390 249.8076 325.8635 358.6637 438.0766 449.0568 541.1432 548.4030 573.4833 599.3668 709.3702 732.7890 765.2539 786.5768 868.5984 926.3168 959.5109 983.9928 1042.9418 1048.8061 1108.9146 1165.9079 1180.8166 1237.8677 1268.7343 1300.1451 1341.8179 1397.9251 1411.6950 1439.1191 1466.5652 1467.1251 1481.7771 1566.6917 1588.8395 1661.5618 2973.3975 3053.0816 3075.9225 3124.0063 3129.9259 3170.4503 3426.1239 3493.9793 3578.2556</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="48">3.1687 3.4490 1.1067 2.6380 2.9601 2.3868 1.5299 4.1810 3.5271 1.5589 2.9925 3.2037 4.8506 2.5072 1.8283 5.4439 1.2229 4.1020 1.3379 1.3761 1.5936 1.5182 2.6549 1.6481 4.3532 1.7757 1.2090 1.8426 3.0095 3.9465 1.2524 1.6784 3.0191 1.0696 1.6063 1.1360 4.7841 5.4237 1.0729 1.0365 1.0978 1.0986 1.0885 1.0913 1.0990 1.0445 1.0760 1.0999</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="48">0.0120 0.0468 0.0282 0.0853 0.1088 0.1493 0.1160 0.4728 0.4191 0.2690 0.5303 0.6208 1.0267 0.7433 0.5784 1.8783 0.4458 1.8234 0.6764 0.7464 0.9091 0.9729 1.7206 1.1941 3.4864 1.4588 1.0915 1.7476 2.9973 4.1865 1.4419 1.9708 3.6840 1.3554 2.0371 1.4696 6.9186 8.0668 1.7452 5.3992 6.0292 6.1241 6.2590 6.2991 6.5084 7.2236 7.7396 8.2974</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="48">6.5767 6.1657 0.8411 0.2986 2.1825 14.6720 6.1268 13.6967 2.7608 244.4003 9.3180 60.4758 24.0604 49.5049 126.0339 1.1505 52.1562 6.8054 0.4151 0.1845 6.8844 5.7571 1.4482 14.0955 5.1004 2.6694 11.4181 0.6477 25.9267 5.8973 22.9561 0.5145 214.8876 15.5302 14.3081 20.3315 59.2061 50.7166 15.9709 35.3043 21.6298 22.3220 8.4942 28.8421 24.7698 4.9988 27.3760 1.6963</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="18">7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
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                             dictRef="cc:moi.eigenvectors"
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               <property>
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                        y3="-2.210638"
                        z3="-0.218507"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.249081"
                        y3="0.558523"
                        z3="0.063628"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.446648"
                        y3="1.611449"
                        z3="0.551848"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.212722"
                        y3="-1.533233"
                        z3="-0.551923"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.049746"
                        y3="-2.281189"
                        z3="-1.121007"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.046927"
                        y3="-2.464867"
                        z3="0.653041"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.367193"
                        y3="-2.986075"
                        z3="-0.301269"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.32721"
                        y3="0.689837"
                        z3="-0.064814"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.228417"
                        y3="1.232035"
                        z3="0.967796"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.883025"
                        y3="2.577358"
                        z3="0.831475"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.672873"
                        y3="-0.191656"
                        z3="-1.254014"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.062937"
                        y3="-1.267219"
                        z3="0.034533"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">114.0843</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H9N3/c1-5-3-2-4-8-6(5)9-7/h2-4,9H,7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,6,9,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2/rA:18NN2NC3C3C3CC3C3HHHHHHHHH/rB:;s1;;s1s2s4;s4;s4;s6;s2s8;s6;s7;s7;s7;s8;s1;s9;s3;s3;/rC:;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
