<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000078654</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,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="-0.4237"
                        y3="-0.3503"
                        z3="0.2047"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.7140"
                        y3="0.9723"
                        z3="-0.3664"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.4715"
                        y3="-1.3205"
                        z3="-0.1428"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.0570"
                        y3="1.5065"
                        z3="0.1338"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.8393"
                        y3="-0.8613"
                        z3="0.3649"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.1877"
                        y3="0.5269"
                        z3="-0.1596"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.8840"
                        y3="-0.8262"
                        z3="-0.2457"/>
                  <atom elementType="C" id="a8" x3="1.9845" y3="0.1248" z3="0.2218"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.3635"
                        y3="-0.3658"
                        z3="-0.2208"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.4613"
                        y3="0.5937"
                        z3="0.2101"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.7143"
                        y3="0.9372"
                        z3="-1.4637"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.0151"
                        y3="1.7253"
                        z3="-0.0578"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.2468"
                        y3="-2.2911"
                        z3="0.3161"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.5155"
                        y3="-1.4758"
                        z3="-1.2289"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.2729"
                        y3="2.4707"
                        z3="-0.3405"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.0023"
                        y3="1.6871"
                        z3="1.2151"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.8384"
                        y3="-0.8479"
                        z3="1.4623"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.6088"
                        y3="-1.5773"
                        z3="0.0548"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.1190"
                        y3="0.8792"
                        z3="0.2971"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.3573"
                        y3="0.4773"
                        z3="-1.2422"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.9136"
                        y3="-0.9304"
                        z3="-1.3382"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.0803"
                        y3="-1.8181"
                        z3="0.1806"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.9601"
                        y3="0.2245"
                        z3="1.3141"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.8711"
                        y3="1.1253"
                        z3="-0.2048"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.3899"
                        y3="-0.4736"
                        z3="-1.3115"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.5614"
                        y3="-1.3551"
                        z3="0.2080"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.4385"
                        y3="0.2198"
                        z3="-0.1111"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.3148"
                        y3="1.5838"
                        z3="-0.2331"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.4809"
                        y3="0.7037"
                        z3="1.2991"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
               </bondArray>
               <formula concise="C 9 H 19 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">122.10300000000001</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/C9H19N/c1-2-3-7-10-8-5-4-6-9-10/h2-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,9,8,6,4,5,7,2,3,1/E:(5,6)(8,9)/rA:29NCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s8;s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;/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-28797.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=000078654.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000078654</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">2 3 7 4 11 12 5 13 14 6 15 16 6 17 18 19 20 8 21 22 9 23 24 10 25 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.4696 1.4697 1.4627 1.5295 1.0979 1.0926 1.5295 1.0969 1.098 1.5245 1.096 1.0976 1.5243 1.0975 1.0959 1.0954 1.0969 1.5278 1.0979 1.0973 1.5291 1.0971 1.0935 1.5204 1.0963 1.0962 1.0945 1.0946 1.0947</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="57">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">2 2 3 1 1 1 4 4 11 1 1 1 5 5 13 2 2 2 6 6 15 3 3 3 6 6 17 4 4 4 5 5 19 1 1 1 8 8 21 7 7 7 9 9 23 8 8 8 10 10 25 9 9 9 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">3 7 7 4 11 12 11 12 12 5 13 14 13 14 14 6 15 16 15 16 16 6 17 18 17 18 18 5 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">111.1861 110.4728 110.4759 111.1434 111.0814 112.2507 109.7432 104.6471 107.7287 111.1545 109.8266 110.8435 108.058 109.5695 107.2703 111.3391 109.7984 109.6264 109.6271 109.4067 106.9404 111.3207 109.5626 109.7458 109.4587 109.7036 106.9479 110.453 110.0995 109.4915 110.105 109.4966 107.131 110.3194 111.1869 109.5367 110.1311 108.3568 107.2161 111.1818 110.1945 112.0516 109.7179 105.9108 107.6347 111.5099 109.9514 109.8234 109.0645 109.167 107.2212 110.2378 111.0664 110.9948 108.0396 108.0762 108.3176</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="81">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">3 3 3 7 7 7 2 2 2 7 7 7 2 2 2 3 3 3 1 1 1 11 11 11 12 12 12 1 1 1 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 1 1 1 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="81">4 11 12 4 11 12 5 13 14 5 13 14 8 21 22 8 21 22 6 15 16 6 15 16 6 15 16 6 17 18 6 17 18 6 17 18 5 19 20 5 19 20 5 19 20 4 19 20 4 19 20 4 19 20 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 27 28 29 27 28 29 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="81">58.9545 -63.5423 175.7722 -178.0092 59.494 -61.1915 -58.9687 -178.4962 63.1471 177.9967 58.4693 -59.8874 61.4064 -61.0832 -179.4012 -175.145 62.3654 -55.9526 -55.8045 -177.3996 65.3966 67.4626 -54.1325 -171.3362 -177.1841 61.2208 -55.9829 55.8184 -65.3932 177.4621 176.3951 55.1834 -61.9613 -67.0339 171.7544 54.6097 52.324 174.1363 -68.331 174.0187 -64.169 53.3636 -69.0054 52.8069 170.3396 -52.3212 -174.1303 68.3308 68.9511 -52.8579 -170.3969 -173.9894 64.2015 -53.3374 179.1421 57.267 -62.552 -57.7506 -179.6257 60.5554 59.2352 -62.6399 177.5411 178.5513 57.4492 -60.3041 -59.2968 179.6011 61.8479 56.6034 -64.4988 177.748 179.6318 -60.6521 59.9162 -58.7505 60.9656 -178.4661 58.1055 177.8216 -61.6101</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">174</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</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">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 4851 NPrTT= 23703 LenC2= 4614 LenP2D= 15880.</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= 138 RedAO= T EigKep= 2.31D-03 NBF= 138</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 9 out of a maximum of 174</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="81">0.00098 0.00324 0.00482 0.00511 0.00647 0.00681 0.01022 0.01830 0.02311 0.03265 0.03576 0.03620 0.04110 0.04297 0.04488 0.04572 0.04866 0.04909 0.04981 0.05091 0.05548 0.05594 0.05634 0.05692 0.05935 0.06143 0.06751 0.07911 0.08007 0.08100 0.08214 0.08397 0.08554 0.09060 0.09202 0.09318 0.09746 0.11988 0.12085 0.12229 0.12353 0.13006 0.15084 0.15999 0.16007 0.16065 0.16464 0.19302 0.21368 0.21975 0.22404 0.25648 0.28081 0.29120 0.29432 0.29451 0.29816 0.30056 0.31173 0.32621 0.33908 0.33915 0.33955 0.33978 0.33998 0.34005 0.34030 0.34074 0.34086 0.34133 0.34175 0.34207 0.34230 0.34280 0.34315 0.34376 0.34489 0.34836 0.35291 0.36697 0.40146</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.24136649D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00155168 0.00000227 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000170 0.00000002 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="167">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="167">2.80834 2.80973 2.80722 2.91471 2.12577 2.08666 2.91490 2.09116 2.12483 2.91941 2.09251 2.09239 2.91968 2.09250 2.09252 2.09113 2.09785 2.91577 2.12340 2.09460 2.92200 2.09312 2.09438 2.91774 2.09689 2.09639 2.08938 2.09098 2.09062 1.93710 1.96832 1.94440 1.94336 1.93255 1.89906 1.90280 1.91309 1.87153 1.94402 1.88796 1.93927 1.92049 1.89983 1.87090 1.93374 1.90776 1.89708 1.93288 1.91139 1.87984 1.93160 1.89748 1.90917 1.91133 1.93315 1.88004 1.91650 1.93141 1.90827 1.93077 1.90829 1.86783 1.98785 1.94487 1.87143 1.90517 1.88909 1.85997 1.95794 1.89271 1.92997 1.92070 1.89615 1.86413 1.96824 1.90879 1.90744 1.91041 1.91038 1.85515 1.94608 1.93705 1.93657 1.88137 1.88204 1.87800 1.02177 -1.09828 3.13219 -3.06569 1.09744 -0.95527 -1.02377 -3.13650 1.09760 3.05042 0.93769 -1.11140 1.20704 -0.95758 -2.98669 -2.88437 1.23420 -0.79491 -0.98869 -3.12344 1.11234 1.14861 -0.98615 -3.03355 -3.09087 1.05757 -0.98984 0.99082 -1.10907 3.12545 3.08442 0.98452 -1.06413 -1.15332 3.02997 0.98131 0.94471 3.08114 -1.14894 3.06475 -1.08201 0.97109 -1.14778 0.98865 3.04175 -0.94505 -3.08186 1.14859 1.14656 -0.99025 -3.04298 -3.06560 1.08078 -0.97196 3.02782 0.90286 -1.13560 -1.06949 3.08873 1.05027 0.94837 -1.17659 3.06813 3.11751 0.98753 -1.03670 -1.05680 3.09641 1.07218 0.97847 -1.15151 3.10745 3.13257 -1.05287 1.03430 -1.02155 1.07620 -3.11982 1.00526 3.10300 -1.09302</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="167">0.00001 0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="167">0.00002 0.00008 -0.00001 -0.00005 0.00003 -0.00003 -0.00006 -0.00003 0.00000 -0.00004 -0.00004 -0.00001 0.00000 -0.00002 -0.00005 -0.00002 -0.00004 -0.00016 0.00003 -0.00003 -0.00004 0.00000 -0.00002 -0.00009 -0.00003 0.00001 -0.00005 -0.00002 -0.00001 -0.00007 0.00007 -0.00010 0.00000 -0.00002 0.00003 -0.00004 0.00008 -0.00004 -0.00001 -0.00004 -0.00008 0.00014 0.00001 -0.00002 -0.00007 -0.00002 0.00004 0.00005 -0.00003 0.00003 -0.00010 0.00002 0.00003 -0.00005 0.00004 0.00005 -0.00008 0.00001 0.00001 0.00006 -0.00002 0.00002 0.00006 0.00001 -0.00005 -0.00002 0.00005 -0.00005 -0.00006 0.00023 -0.00004 -0.00006 0.00010 -0.00017 0.00005 -0.00004 -0.00005 0.00005 0.00003 -0.00004 -0.00003 0.00003 -0.00005 0.00003 0.00003 0.00000 -0.00001 0.00006 0.00011 -0.00015 -0.00008 -0.00003 -0.00002 -0.00016 -0.00007 0.00002 -0.00012 -0.00003 0.00051 0.00049 0.00057 0.00039 0.00037 0.00046 -0.00014 -0.00016 -0.00020 -0.00020 -0.00021 -0.00026 -0.00023 -0.00024 -0.00029 0.00019 0.00029 0.00020 0.00022 0.00033 0.00024 0.00029 0.00039 0.00030 0.00027 0.00030 0.00033 0.00024 0.00027 0.00030 0.00028 0.00032 0.00035 -0.00029 -0.00030 -0.00034 -0.00036 -0.00036 -0.00041 -0.00030 -0.00030 -0.00035 0.00168 0.00164 0.00173 0.00172 0.00168 0.00177 0.00168 0.00164 0.00173 0.00153 0.00147 0.00157 0.00174 0.00167 0.00178 0.00156 0.00150 0.00160 -0.00024 -0.00020 -0.00021 -0.00022 -0.00018 -0.00020 -0.00023 -0.00019 -0.00020</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="167">0.00002 0.00006 0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00002 0.00003 -0.00001 0.00003 0.00000 0.00003 0.00000 0.00002 0.00004 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00003 0.00008 -0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00001 -0.00003 -0.00001 0.00003 -0.00001 0.00000 0.00003 0.00000 0.00006 -0.00005 0.00001 -0.00002 0.00000 0.00000 -0.00003 0.00005 -0.00001 0.00001 -0.00001 0.00004 0.00004 -0.00005 0.00001 -0.00005 0.00000 -0.00003 -0.00003 0.00002 0.00003 0.00003 -0.00002 0.00010 -0.00002 0.00000 -0.00002 -0.00004 -0.00002 0.00000 0.00004 0.00000 -0.00002 -0.00001 -0.00001 0.00006 -0.00001 0.00001 -0.00002 -0.00001 -0.00003 0.00007 0.00008 0.00008 0.00014 0.00016 0.00015 -0.00008 -0.00004 -0.00008 -0.00009 -0.00006 -0.00010 0.00019 0.00020 0.00022 0.00021 0.00022 0.00024 0.00002 -0.00004 -0.00004 0.00001 -0.00005 -0.00005 0.00003 -0.00002 -0.00002 0.00001 0.00005 0.00005 -0.00003 0.00001 0.00002 0.00000 0.00004 0.00004 -0.00006 0.00001 0.00000 0.00002 0.00009 0.00009 0.00002 0.00009 0.00008 0.00004 -0.00004 -0.00003 -0.00001 -0.00010 -0.00008 -0.00003 -0.00011 -0.00009 0.00018 0.00015 0.00019 0.00014 0.00011 0.00015 0.00015 0.00013 0.00016 0.00043 0.00043 0.00042 0.00046 0.00045 0.00045 0.00040 0.00039 0.00039 0.00024 0.00025 0.00021 0.00028 0.00029 0.00025 0.00025 0.00026 0.00022</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="167">0.00004 0.00014 0.00000 -0.00006 0.00002 0.00000 -0.00008 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00011 0.00004 -0.00002 -0.00002 0.00001 -0.00001 -0.00007 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00008 0.00004 -0.00002 -0.00001 -0.00002 0.00000 -0.00005 0.00011 -0.00003 -0.00004 -0.00004 -0.00006 0.00013 0.00001 0.00001 -0.00007 0.00004 -0.00001 0.00007 -0.00005 0.00003 -0.00010 -0.00001 0.00008 -0.00006 0.00006 0.00004 -0.00004 0.00005 -0.00005 0.00008 -0.00006 0.00002 0.00002 -0.00002 -0.00003 0.00001 0.00008 -0.00007 0.00003 0.00021 -0.00005 -0.00008 0.00006 -0.00018 0.00005 0.00000 -0.00006 0.00003 0.00002 -0.00006 0.00003 0.00002 -0.00004 0.00001 0.00002 -0.00003 0.00005 0.00014 0.00019 -0.00001 0.00008 0.00012 -0.00010 -0.00021 -0.00016 -0.00007 -0.00018 -0.00013 0.00070 0.00069 0.00079 0.00060 0.00059 0.00070 -0.00012 -0.00019 -0.00024 -0.00019 -0.00026 -0.00031 -0.00019 -0.00026 -0.00031 0.00019 0.00034 0.00025 0.00020 0.00034 0.00025 0.00028 0.00043 0.00034 0.00021 0.00031 0.00034 0.00026 0.00037 0.00039 0.00030 0.00041 0.00043 -0.00025 -0.00034 -0.00037 -0.00037 -0.00046 -0.00049 -0.00032 -0.00041 -0.00044 0.00186 0.00179 0.00192 0.00186 0.00179 0.00192 0.00183 0.00176 0.00189 0.00197 0.00189 0.00199 0.00220 0.00212 0.00222 0.00196 0.00189 0.00199 0.00001 0.00005 -0.00001 0.00006 0.00011 0.00005 0.00003 0.00007 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="167">2.80838 2.80987 2.80721 2.91465 2.12579 2.08666 2.91483 2.09114 2.12483 2.91940 2.09250 2.09236 2.91971 2.09248 2.09250 2.09111 2.09783 2.91565 2.12344 2.09458 2.92197 2.09313 2.09437 2.91767 2.09687 2.09640 2.08936 2.09097 2.09061 1.93702 1.96836 1.94438 1.94335 1.93253 1.89907 1.90275 1.91320 1.87151 1.94398 1.88791 1.93921 1.92062 1.89984 1.87091 1.93367 1.90781 1.89707 1.93295 1.91134 1.87987 1.93150 1.89747 1.90925 1.91127 1.93321 1.88008 1.91646 1.93146 1.90822 1.93085 1.90822 1.86785 1.98788 1.94486 1.87140 1.90517 1.88917 1.85991 1.95798 1.89292 1.92992 1.92062 1.89621 1.86395 1.96829 1.90879 1.90738 1.91044 1.91041 1.85510 1.94610 1.93707 1.93653 1.88138 1.88206 1.87797 1.02183 -1.09814 3.13238 -3.06570 1.09752 -0.95515 -1.02387 -3.13670 1.09744 3.05035 0.93752 -1.11152 1.20774 -0.95689 -2.98590 -2.88376 1.23479 -0.79422 -0.98881 -3.12363 1.11210 1.14841 -0.98641 -3.03386 -3.09106 1.05730 -0.99015 0.99102 -1.10873 3.12570 3.08462 0.98487 -1.06388 -1.15304 3.03040 0.98165 0.94492 3.08146 -1.14861 3.06501 -1.08164 0.97148 -1.14748 0.98906 3.04219 -0.94530 -3.08220 1.14822 1.14619 -0.99071 -3.04347 -3.06592 1.08036 -0.97240 3.02968 0.90465 -1.13368 -1.06763 3.09053 1.05219 0.95020 -1.17483 3.07002 3.11947 0.98942 -1.03471 -1.05460 3.09853 1.07441 0.98043 -1.14963 3.10943 3.13258 -1.05282 1.03429 -1.02148 1.07630 -3.11977 1.00528 3.10307 -1.09301</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">0.000031 0.000005 0.008796 0.001552</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">-5.408821e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">2 3 7 4 11 12 5 13 14 6 15 16 6 17 18 19 20 8 21 22 9 23 24 10 25 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.4861 1.4868 1.4855 1.5424 1.1249 1.1042 1.5425 1.1066 1.1244 1.5449 1.1073 1.1072 1.545 1.1073 1.1073 1.1066 1.1101 1.543 1.1237 1.1084 1.5463 1.1076 1.1083 1.544 1.1096 1.1094 1.1057 1.1065 1.1063</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="57">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">2 2 3 1 1 1 4 4 11 1 1 1 5 5 13 2 2 2 6 6 15 3 3 3 6 6 17 4 4 4 5 5 19 1 1 1 8 8 21 7 7 7 9 9 23 8 8 8 10 10 25 9 9 9 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">3 7 7 4 11 12 11 12 12 5 13 14 13 14 14 6 15 16 15 16 16 6 17 18 17 18 18 5 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">110.9875 112.7764 111.406 111.3465 110.7272 108.8083 109.0226 109.6123 107.231 111.3841 108.1721 111.1119 110.0361 108.8523 107.1948 110.7954 109.3068 108.6946 110.746 109.5145 107.7071 110.6724 108.7177 109.3875 109.5114 110.7616 107.7181 109.8071 110.6615 109.3356 110.6248 109.3369 107.0186 113.8956 111.433 107.2252 109.158 108.2368 106.5686 112.1819 108.4441 110.579 110.0481 108.6415 106.807 112.7716 109.3655 109.2882 109.4586 109.4569 106.2923 111.502 110.9849 110.9574 107.7944 107.833 107.6015</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="80">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">3 3 3 7 7 7 2 2 2 7 7 7 2 2 2 3 3 3 1 1 1 11 11 11 12 12 12 1 1 1 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 1 1 1 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 8 8 8 25 25 25 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="80">4 11 12 4 11 12 5 13 14 5 13 14 8 21 22 8 21 22 6 15 16 6 15 16 6 15 16 6 17 18 6 17 18 6 17 18 5 19 20 5 19 20 5 19 20 4 19 20 4 19 20 4 19 20 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 27 28 29 27 28 29 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="80">58.5433 -62.927 179.4615 -175.6511 62.8786 -54.7329 -58.6579 -179.7081 62.8878 174.7761 53.7259 -63.6782 69.1582 -54.8651 -171.1248 -165.2622 70.7146 -45.5451 -56.6475 -178.9599 63.7325 65.8103 -56.502 -173.8097 -177.0936 60.5941 -56.7136 56.77 -63.5452 179.0753 176.7243 56.409 -60.9704 -66.0805 173.6042 56.2248 54.128 176.5364 -65.8296 175.5972 -61.9943 55.6396 -65.7628 56.6456 174.2796 -54.1473 -176.5775 65.8096 65.693 -56.7372 -174.3501 -175.6459 61.9239 -55.6891 173.4813 51.7298 -65.0653 -61.2771 176.9714 60.1763 54.3377 -67.4138 175.7911 178.6199 56.581 -59.3985 -60.5501 177.411 61.4315 56.062 -65.9769 178.0435 179.4833 -60.3248 59.2611 -58.5303 61.6616 -178.7525 57.5969 177.7888</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-0.4237"
                                 y3="-0.3503"
                                 z3="0.2047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.7140"
                                 y3="0.9723"
                                 z3="-0.3664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.4715"
                                 y3="-1.3205"
                                 z3="-0.1428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.0570"
                                 y3="1.5065"
                                 z3="0.1338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.8393"
                                 y3="-0.8613"
                                 z3="0.3649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.1877"
                                 y3="0.5269"
                                 z3="-0.1596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.8840"
                                 y3="-0.8262"
                                 z3="-0.2457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="1.9845" y3="0.1248" z3="0.2218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.3635"
                                 y3="-0.3658"
                                 z3="-0.2208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.4613"
                                 y3="0.5937"
                                 z3="0.2101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.7143"
                                 y3="0.9372"
                                 z3="-1.4637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.0151"
                                 y3="1.7253"
                                 z3="-0.0578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.2468"
                                 y3="-2.2911"
                                 z3="0.3161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.5155"
                                 y3="-1.4758"
                                 z3="-1.2289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.2729"
                                 y3="2.4707"
                                 z3="-0.3405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.0023"
                                 y3="1.6871"
                                 z3="1.2151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.8384"
                                 y3="-0.8479"
                                 z3="1.4623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.6088"
                                 y3="-1.5773"
                                 z3="0.0548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.1190"
                                 y3="0.8792"
                                 z3="0.2971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.3573"
                                 y3="0.4773"
                                 z3="-1.2422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.9136"
                                 y3="-0.9304"
                                 z3="-1.3382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.0803"
                                 y3="-1.8181"
                                 z3="0.1806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.9601"
                                 y3="0.2245"
                                 z3="1.3141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.8711"
                                 y3="1.1253"
                                 z3="-0.2048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.3899"
                                 y3="-0.4736"
                                 z3="-1.3115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.5614"
                                 y3="-1.3551"
                                 z3="0.2080">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.4385"
                                 y3="0.2198"
                                 z3="-0.1111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.3148"
                                 y3="1.5838"
                                 z3="-0.2331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.4809"
                                 y3="0.7037"
                                 z3="1.2991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 19 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">122.10300000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H19N/c1-2-3-7-10-8-5-4-6-9-10/h2-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,9,8,6,4,5,7,2,3,1/E:(5,6)(8,9)/rA:29NCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s8;s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.4541232 0.5466883 0.4934960</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
                            size="138">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                        <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">6   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">7   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">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  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">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>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="138">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="138">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  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|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="138">1.15939 0.83082 0.83280 0.75937 0.90784 0.90491 1.21095 0.04480 0.01717 0.36909 1.17427 0.81419 0.73167 0.61044 0.91755 0.83662 0.90612 0.11009 0.07998 0.18007 1.17429 0.81418 0.73305 0.60779 0.85026 0.87784 0.92430 0.05412 0.14050 0.20474 1.17424 0.81421 0.72407 0.61173 0.86374 0.89771 0.91943 0.05900 0.15778 0.19949 1.17425 0.81421 0.72467 0.60878 0.88109 0.88416 0.91554 0.10269 0.11129 0.18876 1.17425 0.81426 0.72556 0.59371 0.89711 0.87007 0.91214 0.16313 0.06964 0.18956 1.17430 0.81413 0.73513 0.60490 0.81959 0.91265 0.92065 0.01754 0.15515 0.20926 1.17425 0.81419 0.72633 0.60068 0.86685 0.89647 0.91800 0.05229 0.14735 0.18371 1.17425 0.81426 0.72445 0.59324 0.86646 0.89604 0.91390 0.05934 0.14769 0.17845 1.17422 0.81433 0.72686 0.66925 0.90120 0.90207 0.91929 0.18339 0.18718 0.22135 0.52003 0.30630 0.52384 0.26136 0.52126 0.26249 0.52046 0.30708 0.51918 0.28851 0.51655 0.27361 0.51656 0.27439 0.51904 0.28777 0.52069 0.26372 0.51881 0.28820 0.52084 0.30296 0.52074 0.26490 0.51608 0.27077 0.52230 0.27785 0.51937 0.28479 0.51978 0.28303 0.51630 0.26562 0.51572 0.27565 0.51546 0.27188</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0748 -0.0324 -0.8089</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.8130</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-64.0299 -63.1507 -65.5476</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.3242 0.1545 -0.2109</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.2129 1.0920 -1.3049 -0.3242 0.1545 -0.2109</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-19.8088 -3.7757 2.8806 -5.5422 -4.1460 1.8731 -3.8188 -0.1682 1.9823 -1.3260</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2696.4662 -435.5985 -151.0258 -24.4511 -16.1954 -7.1261 -10.0620 -0.8761 -0.3341 -520.4962 -466.5850 -101.8949 -1.8460 -0.9306 -3.3199</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="-0.439928"
                                 y3="-0.246837"
                                 z3="0.108597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.85481"
                                 y3="1.056071"
                                 z3="-0.473492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.467032"
                                 y3="-1.292626"
                                 z3="-0.140567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.200954"
                                 y3="1.529403"
                                 z3="0.112039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.831929"
                                 y3="-0.894223"
                                 z3="0.457465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.299263"
                                 y3="0.465488"
                                 z3="-0.108132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.901888"
                                 y3="-0.683132"
                                 z3="-0.356092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.061464"
                                 y3="0.179427"
                                 z3="0.184368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.44475"
                                 y3="-0.401575"
                                 z3="-0.189608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.615213"
                                 y3="0.469471"
                                 z3="0.315597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.947671"
                                 y3="0.980885"
                                 z3="-1.592037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.073377"
                                 y3="1.80641"
                                 z3="-0.259845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.114868"
                                 y3="-2.237674"
                                 z3="0.314865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.593997"
                                 y3="-1.481382"
                                 z3="-1.241728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.486493"
                                 y3="2.490848"
                                 z3="-0.357243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.072426"
                                 y3="1.709276"
                                 z3="1.196987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.730306"
                                 y3="-0.821861"
                                 z3="1.557721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.574265"
                                 y3="-1.68627"
                                 z3="0.238968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.248104"
                                 y3="0.779783"
                                 z3="0.366661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.49851"
                                 y3="0.36244"
                                 z3="-1.195366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.957651"
                                 y3="-0.714822"
                                 z3="-1.477914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.049408"
                                 y3="-1.723317"
                                 z3="-0.002781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.963523"
                                 y3="0.247989"
                                 z3="1.285527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.993636"
                                 y3="1.213572"
                                 z3="-0.208401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.512894"
                                 y3="-0.509034"
                                 z3="-1.291915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.537884"
                                 y3="-1.424627"
                                 z3="0.229167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.593257"
                                 y3="0.030511"
                                 z3="0.04503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.568982"
                                 y3="1.486028"
                                 z3="-0.118935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.583883"
                                 y3="0.574477"
                                 z3="1.416464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 19 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">122.10300000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H19N/c1-2-3-7-10-8-5-4-6-9-10/h2-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,9,8,6,4,5,7,2,3,1/E:(5,6)(8,9)/rA:29NCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s8;s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 1.486111 0.000000 1.486843 2.449904 0.000000 2.501250 1.542398 2.926823 0.000000 2.502496 2.929049 1.542501 2.528124 0.000000 2.954687 2.541186 2.539505 1.544886 1.545029 0.000000 1.485516 2.474792 2.455548 3.839542 3.827247 4.362393 0.000000 2.538582 3.115435 3.837031 4.471674 5.017230 5.376316 1.542958 0.000000 3.899178 4.548795 4.992191 5.974415 6.329146 6.800010 2.563813 1.546254 0.000000 5.109833 5.557689 6.348762 6.901088 7.572298 7.925811 3.945687 2.573515 1.544001 0.000000 2.158069 1.124908 2.746880 2.185283 3.356623 2.828001 2.778017 3.585086 4.813664 5.903074 0.000000 2.118002 1.104215 3.400077 2.177524 3.926520 3.496774 2.675486 2.720652 4.154196 4.909319 1.794608 0.000000 2.112232 3.396747 1.106596 3.925759 2.184832 3.501084 2.633266 3.993556 4.941241 6.337386 3.744777 4.215402 0.000000 2.163182 2.752317 1.124412 3.356472 2.182771 2.825468 2.766043 4.260801 5.259458 6.692187 2.569672 3.753126 1.795696 0.000000 3.449689 2.175888 3.924401 1.107309 3.498825 2.196527 4.642766 5.130294 6.601049 7.414371 2.484487 2.510193 4.969105 4.166230 0.000000 2.770564 2.167895 3.341702 1.107243 2.811040 2.180705 4.120948 4.522708 6.067748 6.858461 3.094233 2.475478 4.156137 4.044320 1.788277 0.000000 2.770639 3.342146 2.168331 2.810454 1.107305 2.180836 4.107889 5.084263 6.431260 7.560890 4.043347 4.155794 2.481703 3.092422 3.834132 2.639998 0.000000 3.451527 3.927273 2.177024 3.498950 1.107314 2.196854 4.625616 5.936771 7.148474 8.468804 4.167169 4.970297 2.521594 2.481109 4.357411 3.834456 1.788457 0.000000 3.952563 3.506657 3.505213 2.194901 2.194560 1.106576 5.402306 6.340687 7.802887 8.868895 3.843150 4.344516 4.350276 3.839800 2.560284 2.507384 2.507509 2.559645 0.000000 3.380305 2.826902 2.824667 2.180542 2.180684 1.110133 4.600119 5.731532 7.057203 8.253906 2.654543 3.832986 3.837074 2.651225 2.501350 3.093709 3.093896 2.502052 1.782132 0.000000 2.165469 2.725791 2.828682 4.188231 4.258966 4.625013 1.123654 2.186610 2.818424 4.242286 2.553174 2.983844 3.135040 2.674753 4.836771 4.713037 4.777820 4.942637 5.721555 4.593223 0.000000 2.100124 3.401855 2.556746 4.599807 3.995497 4.869590 1.108412 2.163265 2.742183 4.198173 3.718437 3.712911 2.247121 2.929353 5.512479 4.792493 4.187364 4.630137 5.870744 5.143559 1.789274 0.000000 2.721505 3.419086 4.021933 4.512423 4.998669 5.448532 2.165403 1.107631 2.189062 2.832186 4.158433 2.994297 4.073966 4.694006 5.247071 4.293261 4.821897 5.958501 6.301701 6.000144 3.094413 2.526142 0.000000 2.855786 2.865087 4.273389 4.218650 5.307754 5.346443 2.193447 1.108298 2.171356 2.775054 3.258815 2.150964 4.674153 4.604524 4.661024 4.330554 5.438547 6.293707 6.283167 5.644660 2.530539 3.091790 1.779068 0.000000 4.201784 4.711286 5.171004 6.226907 6.592835 6.982587 2.779106 2.181752 1.109627 2.180980 4.712386 4.391787 5.194817 5.198876 6.772411 6.504717 6.869922 7.345564 8.040213 7.066016 2.570255 3.033994 3.101104 2.539591 0.000000 4.150267 5.093462 5.020291 6.455562 6.395934 7.101612 2.800147 2.180554 1.109361 2.180760 5.405875 4.870313 4.724034 5.338816 7.208880 6.498740 6.435727 7.116967 8.093204 7.398226 3.174201 2.517048 2.528271 3.088085 1.775563 0.000000 6.039891 6.549672 7.185598 7.937310 8.485811 8.904469 4.762261 3.537676 2.204050 1.105650 6.809327 5.946218 7.086354 7.456419 8.455616 7.931454 8.502733 9.328902 9.875082 9.181992 4.935962 4.870807 3.842018 3.797517 2.531095 2.525052 0.000000 5.305070 5.452347 6.644911 6.774013 7.795595 7.934159 4.267209 2.843738 2.198167 1.106500 5.732247 4.655534 6.808839 6.931702 7.130650 6.774200 7.836908 8.746659 8.858645 8.216177 4.442102 4.764535 3.208375 2.591263 2.543910 3.107451 1.787332 0.000000 5.255830 5.777824 6.521042 6.974770 7.620434 8.029960 4.275585 2.834912 2.197674 1.106308 6.309860 5.100759 6.449610 7.032691 7.537157 6.755916 7.447622 8.547096 8.896530 8.496569 4.815524 4.448216 2.643866 3.123782 3.107464 2.549550 1.787614 1.785665 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.4396956 0.5141396 0.4697290</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= 137 137 137 137 137 MxSgAt= 29 MxSgA2= 29.</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 4851 NPrTT= 23703 LenC2= 4593 LenP2D= 15755.</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= 138 RedAO= T EigKep= 2.46D-03 NBF= 138</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138</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= 136 136 136 136 136 MxSgAt= 29 MxSgA2= 29.</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">-408.226997649068</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.313379687569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.086382038501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.507973239573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.194593552004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.508119407068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000146167495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.510672623082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002553216014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.510705178161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032555079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.510711140140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005961979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.510710377414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000762726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.510710504146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000126732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.510710507003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002857</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.510710523668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.510710523783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.510710523798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.510710523806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-408.510710524</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.068876796817e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.082405484528e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.997853601863e+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=47418572.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       77396 IEndB=       77396 NGot=   939524096 MDV=   893448265</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   893448265 LenY=   893428780</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=   9591 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">-2.94229484e-02 -1.27432839e-02 -3.18229672e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000224715 -0.001197797 0.004780806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011860299 0.010158704 0.012672072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007574516 0.000811869 0.011498617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004528431 0.000685055 -0.001472999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002592140 -0.003262240 0.000287706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004002240 0.001592245 0.000599863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005472836 0.008414591 0.014640779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010785909 -0.007668659 -0.007147825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000070187 -0.000188499 0.003654407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006282301 -0.000811046 -0.000590336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000141820 -0.000532614 -0.015906573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009646069 -0.001257248 0.001066543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005494238 -0.004894960 0.002171436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001617927 -0.002207298 -0.015635550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000261221 0.007147207 -0.003452091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002271129 -0.000143855 0.006106000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002064937 -0.000065006 0.006242215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004499742 -0.006294238 -0.001979670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007132287 0.002274485 0.001836216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001402042 -0.000295999 -0.008233564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002000335 -0.001162359 -0.015641776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000700932 -0.006306505 0.002790649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002511400 0.000243989 0.005873526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003916477 0.006687616 -0.001879978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000992639 -0.002245664 -0.007833778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001144988 -0.008154260 0.001740786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008090479 -0.000256419 -0.001049892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000504545 0.007211996 -0.002233733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000617523 0.001716909 0.007096146</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.015906573</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005866130</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-408.519502489813</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.519545734411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043244598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.519524534301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000021200110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.519524601907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000067606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.519524686660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000084754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.519524697769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.519524698239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.519524698262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.519524698264</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">-408.519524698</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">4.062279823751e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.062630865131e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.903104289533e+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=47418572.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       77396 IEndB=       77396 NGot=   939524096 MDV=   893448265</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   893448265 LenY=   893428780</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=   9591 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="138">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138</array>
                     <array dataType="xsd:string" dictRef="x:label" size="138">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="138">-13.976110 -9.907132 -9.907102 -9.905885 -9.887017 -9.884279 -9.882928 -9.882915 -9.881104 -9.877481 -0.829187 -0.718877 -0.697798 -0.669076 -0.636998 -0.575809 -0.551280 -0.531236 -0.506631 -0.480970 -0.429641 -0.415511 -0.395799 -0.390970 -0.379043 -0.368544 -0.357354 -0.350402 -0.345084 -0.327951 -0.319205 -0.297999 -0.293115 -0.288774 -0.283091 -0.276143 -0.270299 -0.262166 -0.257090 -0.153560 0.084817 0.090523 0.099837 0.104196 0.112581 0.113297 0.121195 0.131205 0.139052 0.144932 0.154663 0.159720 0.167480 0.171707 0.178047 0.182333 0.189421 0.195177 0.198724 0.202102 0.208339 0.209159 0.215048 0.218560 0.224298 0.242693 0.247924 0.252748 0.258749 0.273681 0.281305 0.293443 0.303265 0.307623 0.321742 0.324265 0.337166 0.357712 0.361339 0.367948 0.375144 0.387292 0.404247 0.418134 0.424058 0.440137 0.458618 0.472178 0.485849 0.495358 0.504564 0.521960 0.544911 0.564944 0.593440 0.688082 0.730076 0.832091 0.850077 0.855298 0.869164 0.914508 0.934085 0.952536 0.966078 0.987034 1.009520 1.016648 1.019597 1.027451 1.084910 1.088202 1.095204 1.108190 1.118442 1.127863 1.147620 1.165178 1.172650 1.194510 1.207335 1.220996 1.273118 1.283189 1.389242 1.428788 1.473793 1.598881 22.482096 22.536225 22.594137 22.598630 22.623521 22.658687 22.676180 22.680966 22.684447 31.568188</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="138">22.049172 15.958221 15.958562 15.958278 15.959013 15.958598 15.957526 15.957877 15.957644 15.957746 1.686460 1.347285 1.400893 1.430236 1.445201 1.458674 1.396109 1.448783 1.261668 1.183686 1.051958 0.894369 1.076188 1.089280 0.985616 1.018663 1.187370 1.145288 1.152177 1.163016 1.228751 1.125501 1.138951 1.306332 1.191930 1.068557 1.113299 1.367589 1.427198 1.650325 1.133249 1.005345 1.151657 1.211356 1.046417 1.061565 1.159019 0.968450 1.281248 0.928950 1.103308 1.273581 1.062699 1.345921 1.139845 1.111555 1.178517 1.262677 1.195964 1.305433 1.274205 1.353584 1.267058 1.281789 1.119053 1.377272 1.429350 1.409912 1.672638 1.354093 1.243777 1.239152 1.482217 1.245565 1.801336 1.402213 1.316870 1.401411 1.771222 1.852599 1.464820 1.917349 1.827802 1.777583 2.154944 2.286999 1.889807 2.483955 2.482580 2.542260 2.216878 1.681671 1.998535 2.318154 1.978265 2.086546 1.591329 2.448636 2.889729 3.032775 2.452629 2.757780 3.070321 3.040227 2.986629 2.976707 3.074519 2.745048 2.933483 2.888815 2.586431 2.533118 2.586650 2.608650 2.598756 2.706143 2.656288 2.599138 2.730097 2.578470 2.728089 2.692205 2.681334 2.653424 2.733427 2.871676 2.983167 3.912973 57.409072 57.417356 57.412807 57.402309 57.400044 57.388872 57.376012 57.385728 57.371867 80.072373</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.062279823751D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT979.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-13T08:26:00.000+02:00</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="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">N C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
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                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="138">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="138">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  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|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="138">1.15943 0.83083 0.83151 0.76923 0.89530 0.90071 1.20609 0.05594 0.03593 0.38344 1.17434 0.81421 0.73086 0.62848 0.90570 0.83006 0.89119 0.10541 0.09495 0.17748 1.17436 0.81420 0.73174 0.62342 0.84810 0.85872 0.91474 0.06413 0.13462 0.20164 1.17429 0.81423 0.72382 0.62465 0.85619 0.88945 0.91343 0.05715 0.15379 0.19209 1.17429 0.81423 0.72385 0.62356 0.87311 0.87946 0.90598 0.09478 0.11958 0.18278 1.17431 0.81428 0.72438 0.61210 0.88866 0.85894 0.90542 0.16721 0.06852 0.18344 1.17436 0.81417 0.73294 0.62120 0.80878 0.90626 0.90604 0.01552 0.14927 0.19923 1.17430 0.81421 0.72571 0.61034 0.85556 0.88940 0.91198 0.04761 0.15459 0.18973 1.17431 0.81429 0.72358 0.61000 0.85270 0.88928 0.90747 0.05472 0.15116 0.16885 1.17426 0.81436 0.72508 0.68448 0.88913 0.89829 0.91125 0.17786 0.19699 0.22240 0.50965 0.32782 0.51916 0.27132 0.51757 0.27239 0.51011 0.32609 0.51406 0.29611 0.51213 0.28375 0.51218 0.28415 0.51403 0.29641 0.51575 0.27223 0.51308 0.29941 0.51073 0.32172 0.51612 0.28610 0.51147 0.28175 0.51550 0.29237 0.51382 0.29479 0.51404 0.29321 0.51143 0.27363 0.51088 0.28043 0.51086 0.27732</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">N C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.068402 -0.352689 -0.365664 -0.399104 -0.391611 -0.397245 -0.327786 -0.373422 -0.346369 -0.694107 0.162532 0.209518 0.210032 0.163802 0.189832 0.204112 0.203675 0.189563 0.212024 0.187507 0.167552 0.197777 0.206779 0.192121 0.191387 0.192749 0.214936 0.208683 0.211820</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">-2.79123522e-02 -4.19385422e-02 -2.78334539e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0709 -0.1066 -0.7075</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.7190</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-63.6068 -63.3814 -65.7573</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.2814 0.0779 -0.4133</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.6417 0.8671 -1.5088 -0.2814 0.0779 -0.4133</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-17.0262 -5.8454 4.8821 -4.8216 -3.9815 1.9090 -3.8676 -1.1201 2.2221 -1.0529</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2842.7084 -429.4936 -163.7205 -6.2736 -22.5293 8.8253 -6.7525 -7.3403 2.7858 -543.8735 -498.4565 -104.1427 -1.2474 -3.1803 1.6714</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-408.5195247</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.674E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.207E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.4770855,0.6446703,-1.1217558,-0.2092075,0.0579418,-0.3072944</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H19N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0279124 -0.0419385 -0.2783345</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-0.43992766"
                        y3="-0.24683697"
                        z3="0.10859742">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000033279 0.000019491 0.000011487</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000020794 0.000016743 0.000014113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000043754 -0.000029959 0.000000860</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000003092 -0.000000524 -0.000008643</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000007373 -0.000026668 -0.000004395</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000002569 0.000003038 0.000009635</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000021390 0.000011730 0.000023677</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000023526 -0.000028330 -0.000021303</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000012982 0.000026669 0.000009749</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000002487 -0.000007691 -0.000005558</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000004564 0.000000409 -0.000002047</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000000483 -0.000005927 -0.000002232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000010179 0.000003578 -0.000010936</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000004061 0.000003308 -0.000001008</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000002804 -0.000003877 0.000009968</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000002205 -0.000013221 -0.000002297</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000005608 0.000000166 -0.000007642</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000003823 -0.000001645 0.000003669</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000967 -0.000007069 -0.000004504</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000008198 -0.000005979 0.000006464</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001343 -0.000002600 -0.000012160</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000005358 0.000002599 -0.000006888</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000015065 0.000016615 0.000003861</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000008660 -0.000000006 0.000006362</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000003162 0.000008655 0.000002769</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000006318 0.000002460 -0.000010910</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002106 0.000010631 -0.000001974</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000002817 0.000003804 0.000005108</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000003045 0.000003600 -0.000005227</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.85480988"
                        y3="1.05607096"
                        z3="-0.47349229"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.4670322"
                        y3="-1.29262566"
                        z3="-0.14056736"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.20095358"
                        y3="1.52940291"
                        z3="0.11203858"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.83192855"
                        y3="-0.89422278"
                        z3="0.45746523"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.29926258"
                        y3="0.46548803"
                        z3="-0.1081324"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.90188761"
                        y3="-0.68313177"
                        z3="-0.35609175"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.06146377"
                        y3="0.17942675"
                        z3="0.18436794"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.44474955"
                        y3="-0.40157519"
                        z3="-0.18960833"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.61521282"
                        y3="0.46947147"
                        z3="0.31559675"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.94767102"
                        y3="0.98088534"
                        z3="-1.59203674"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.07337698"
                        y3="1.80641032"
                        z3="-0.25984482"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.11486819"
                        y3="-2.23767374"
                        z3="0.31486541"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.59399678"
                        y3="-1.4813816"
                        z3="-1.24172788"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.48649304"
                        y3="2.49084788"
                        z3="-0.35724269"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.07242646"
                        y3="1.70927638"
                        z3="1.19698674"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.73030553"
                        y3="-0.82186123"
                        z3="1.55772051"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.57426498"
                        y3="-1.68627035"
                        z3="0.23896814"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.24810446"
                        y3="0.77978309"
                        z3="0.3666607"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.49850971"
                        y3="0.36243953"
                        z3="-1.19536569"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.95765119"
                        y3="-0.71482163"
                        z3="-1.47791405"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.04940777"
                        y3="-1.72331743"
                        z3="-0.00278065"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.96352286"
                        y3="0.2479889"
                        z3="1.28552748"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.99363566"
                        y3="1.21357212"
                        z3="-0.2084014"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.51289442"
                        y3="-0.50903438"
                        z3="-1.29191491"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.53788449"
                        y3="-1.42462717"
                        z3="0.22916704"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.59325695"
                        y3="0.030511"
                        z3="0.0450303"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.56898159"
                        y3="1.48602828"
                        z3="-0.11893532"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.58388291"
                        y3="0.57447693"
                        z3="1.41646404"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">122.10300000000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H19N/c1-2-3-7-10-8-5-4-6-9-10/h2-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,9,8,6,4,5,7,2,3,1/E:(5,6)(8,9)/rA:29NCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s8;s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;/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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000078654</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H19N)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-0.43993"
                        y3="-0.24684"
                        z3="0.1086"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.85481"
                        y3="1.05607"
                        z3="-0.47349"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.46703"
                        y3="-1.29263"
                        z3="-0.14057"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.20095"
                        y3="1.5294"
                        z3="0.11204"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.83193"
                        y3="-0.89422"
                        z3="0.45747"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.29926"
                        y3="0.46549"
                        z3="-0.10813"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.90189"
                        y3="-0.68313"
                        z3="-0.35609"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.06146"
                        y3="0.17943"
                        z3="0.18437"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.44475"
                        y3="-0.40158"
                        z3="-0.18961"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.61521"
                        y3="0.46947"
                        z3="0.3156"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.94767"
                        y3="0.98089"
                        z3="-1.59204"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.07338"
                        y3="1.80641"
                        z3="-0.25985"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.11487"
                        y3="-2.23767"
                        z3="0.31487"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.5940"
                        y3="-1.48138"
                        z3="-1.24173"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.48649"
                        y3="2.49085"
                        z3="-0.35724"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.07243"
                        y3="1.70928"
                        z3="1.19699"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.73031"
                        y3="-0.82186"
                        z3="1.55772"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.57427"
                        y3="-1.68627"
                        z3="0.23897"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.2481"
                        y3="0.77978"
                        z3="0.36666"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.49851"
                        y3="0.36244"
                        z3="-1.19537"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.95765"
                        y3="-0.71482"
                        z3="-1.47791"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.04941"
                        y3="-1.72332"
                        z3="-0.00278"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.96352"
                        y3="0.24799"
                        z3="1.28553"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.99364"
                        y3="1.21357"
                        z3="-0.2084"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.51289"
                        y3="-0.50903"
                        z3="-1.29192"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.53788"
                        y3="-1.42463"
                        z3="0.22917"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.59326"
                        y3="0.03051"
                        z3="0.04503"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.56898"
                        y3="1.48603"
                        z3="-0.11894"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.58388"
                        y3="0.57448"
                        z3="1.41646"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
               </bondArray>
               <formula concise="C 9 H 19 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">122.10300000000001</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/C9H19N/c1-2-3-7-10-8-5-4-6-9-10/h2-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,9,8,6,4,5,7,2,3,1/E:(5,6)(8,9)/rA:29NCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s8;s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;/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-4543.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=000078654-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">000078654</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000076 0.000020 0.026757 0.007765</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">-8.603755e-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">557.5729048184</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">138</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">316</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">138</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">40</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-0.439928"
                                 y3="-0.246837"
                                 z3="0.108597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.85481"
                                 y3="1.056071"
                                 z3="-0.473492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.467032"
                                 y3="-1.292626"
                                 z3="-0.140567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.200954"
                                 y3="1.529403"
                                 z3="0.112039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.831929"
                                 y3="-0.894223"
                                 z3="0.457465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.299263"
                                 y3="0.465488"
                                 z3="-0.108132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.901888"
                                 y3="-0.683132"
                                 z3="-0.356092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.061464"
                                 y3="0.179427"
                                 z3="0.184368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.44475"
                                 y3="-0.401575"
                                 z3="-0.189608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.615213"
                                 y3="0.469471"
                                 z3="0.315597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.947671"
                                 y3="0.980885"
                                 z3="-1.592037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.073377"
                                 y3="1.80641"
                                 z3="-0.259845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.114868"
                                 y3="-2.237674"
                                 z3="0.314865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.593997"
                                 y3="-1.481382"
                                 z3="-1.241728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.486493"
                                 y3="2.490848"
                                 z3="-0.357243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.072426"
                                 y3="1.709276"
                                 z3="1.196987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.730306"
                                 y3="-0.821861"
                                 z3="1.557721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.574265"
                                 y3="-1.68627"
                                 z3="0.238968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.248104"
                                 y3="0.779783"
                                 z3="0.366661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.49851"
                                 y3="0.36244"
                                 z3="-1.195366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.957651"
                                 y3="-0.714822"
                                 z3="-1.477914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.049408"
                                 y3="-1.723317"
                                 z3="-0.002781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.963523"
                                 y3="0.247989"
                                 z3="1.285527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.993636"
                                 y3="1.213572"
                                 z3="-0.208401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.512894"
                                 y3="-0.509034"
                                 z3="-1.291915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.537884"
                                 y3="-1.424627"
                                 z3="0.229167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.593257"
                                 y3="0.030511"
                                 z3="0.04503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.568982"
                                 y3="1.486028"
                                 z3="-0.118935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.583883"
                                 y3="0.574477"
                                 z3="1.416464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 19 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">122.10300000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H19N/c1-2-3-7-10-8-5-4-6-9-10/h2-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,9,8,6,4,5,7,2,3,1/E:(5,6)(8,9)/rA:29NCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s8;s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 1.486110 0.000000 1.486842 2.449905 0.000000 2.501250 1.542399 2.926824 0.000000 2.502496 2.929049 1.542502 2.528124 0.000000 2.954687 2.541186 2.539505 1.544886 1.545029 0.000000 1.485517 2.474792 2.455548 3.839542 3.827248 4.362394 0.000000 2.538583 3.115436 3.837031 4.471675 5.017230 5.376317 1.542959 0.000000 3.899179 4.548795 4.992192 5.974416 6.329147 6.800011 2.563813 1.546254 0.000000 5.109833 5.557690 6.348762 6.901089 7.572299 7.925812 3.945687 2.573515 1.544000 0.000000 2.158069 1.124908 2.746881 2.185284 3.356623 2.828002 2.778017 3.585086 4.813664 5.903075 0.000000 2.118002 1.104215 3.400077 2.177525 3.926520 3.496774 2.675486 2.720652 4.154197 4.909319 1.794608 0.000000 2.112232 3.396747 1.106595 3.925760 2.184833 3.501085 2.633266 3.993556 4.941242 6.337386 3.744777 4.215402 0.000000 2.163182 2.752318 1.124413 3.356473 2.182771 2.825469 2.766043 4.260802 5.259459 6.692188 2.569672 3.753126 1.795696 0.000000 3.449689 2.175888 3.924401 1.107310 3.498826 2.196528 4.642766 5.130295 6.601050 7.414372 2.484487 2.510193 4.969105 4.166230 0.000000 2.770563 2.167894 3.341701 1.107242 2.811040 2.180705 4.120948 4.522707 6.067748 6.858460 3.094234 2.475478 4.156137 4.044320 1.788278 0.000000 2.770640 3.342146 2.168332 2.810454 1.107306 2.180836 4.107890 5.084264 6.431261 7.560890 4.043347 4.155794 2.481705 3.092423 3.834133 2.639998 0.000000 3.451526 3.927272 2.177024 3.498949 1.107313 2.196854 4.625616 5.936771 7.148475 8.468804 4.167168 4.970296 2.521595 2.481109 4.357411 3.834456 1.788457 0.000000 3.952562 3.506656 3.505213 2.194900 2.194560 1.106575 5.402306 6.340687 7.802887 8.868894 3.843149 4.344516 4.350276 3.839800 2.560284 2.507384 2.507508 2.559645 0.000000 3.380305 2.826902 2.824668 2.180542 2.180684 1.110133 4.600120 5.731533 7.057204 8.253906 2.654544 3.832986 3.837074 2.651226 2.501349 3.093709 3.093896 2.502052 1.782132 0.000000 2.165469 2.725792 2.828682 4.188231 4.258966 4.625014 1.123654 2.186611 2.818425 4.242286 2.553174 2.983843 3.135039 2.674753 4.836771 4.713037 4.777820 4.942637 5.721555 4.593223 0.000000 2.100124 3.401854 2.556746 4.599807 3.995497 4.869590 1.108411 2.163265 2.742183 4.198172 3.718436 3.712910 2.247121 2.929354 5.512479 4.792493 4.187365 4.630137 5.870744 5.143559 1.789273 0.000000 2.721506 3.419085 4.021933 4.512423 4.998669 5.448533 2.165403 1.107630 2.189061 2.832186 4.158433 2.994297 4.073966 4.694006 5.247071 4.293260 4.821898 5.958501 6.301701 6.000144 3.094413 2.526142 0.000000 2.855786 2.865087 4.273389 4.218651 5.307754 5.346444 2.193448 1.108298 2.171356 2.775054 3.258816 2.150964 4.674153 4.604525 4.661024 4.330554 5.438548 6.293707 6.283167 5.644661 2.530540 3.091790 1.779067 0.000000 4.201783 4.711285 5.171004 6.226907 6.592835 6.982587 2.779105 2.181751 1.109627 2.180980 4.712385 4.391787 5.194817 5.198876 6.772411 6.504716 6.869922 7.345564 8.040212 7.066015 2.570255 3.033993 3.101103 2.539590 0.000000 4.150267 5.093462 5.020290 6.455561 6.395934 7.101611 2.800146 2.180553 1.109361 2.180760 5.405874 4.870312 4.724033 5.338816 7.208879 6.498738 6.435728 7.116967 8.093203 7.398226 3.174201 2.517048 2.528271 3.088084 1.775563 0.000000 6.039891 6.549672 7.185598 7.937310 8.485811 8.904469 4.762261 3.537676 2.204050 1.105650 6.809327 5.946218 7.086354 7.456419 8.455616 7.931453 8.502733 9.328902 9.875082 9.181993 4.935962 4.870807 3.842017 3.797517 2.531095 2.525053 0.000000 5.305070 5.452348 6.644912 6.774014 7.795596 7.934160 4.267210 2.843738 2.198167 1.106501 5.732247 4.655534 6.808839 6.931702 7.130651 6.774200 7.836908 8.746659 8.858645 8.216178 4.442103 4.764534 3.208375 2.591263 2.543910 3.107451 1.787331 0.000000 5.255830 5.777824 6.521042 6.974770 7.620435 8.029960 4.275584 2.834911 2.197673 1.106307 6.309860 5.100759 6.449611 7.032691 7.537157 6.755915 7.447622 8.547096 8.896529 8.496569 4.815524 4.448216 2.643866 3.123781 3.107464 2.549550 1.787615 1.785664 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H19N</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="0.494071"
                                 y3="-0.274977"
                                 z3="-0.1299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.922191"
                                 y3="1.027392"
                                 z3="0.443749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.515412"
                                 y3="-1.3270"
                                 z3="0.116699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.267603"
                                 y3="1.488629"
                                 z3="-0.153011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.878957"
                                 y3="-0.940876"
                                 z3="-0.492368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.359816"
                                 y3="0.41785"
                                 z3="0.064186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.847581"
                                 y3="-0.69972"
                                 z3="0.345833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.004693"
                                 y3="0.168791"
                                 z3="-0.190361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.389464"
                                 y3="-0.400743"
                                 z3="0.195565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.55716"
                                 y3="0.476481"
                                 z3="-0.305336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.022209"
                                 y3="0.956282"
                                 z3="1.561943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.144655"
                                 y3="1.782373"
                                 z3="0.232248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.15342"
                                 y3="-2.271432"
                                 z3="-0.332259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.648605"
                                 y3="-1.511993"
                                 z3="1.217763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.563185"
                                 y3="2.449991"
                                 z3="0.310183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.132894"
                                 y3="1.664819"
                                 z3="-1.237813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.770283"
                                 y3="-0.872449"
                                 z3="-1.592202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.617135"
                                 y3="-1.737265"
                                 z3="-0.275571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.307577"
                                 y3="0.723358"
                                 z3="-0.418436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.565802"
                                 y3="0.317987"
                                 z3="1.150462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.895849"
                                 y3="-0.726262"
                                 z3="1.468136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.004912"
                                 y3="-1.740313"
                                 z3="-0.002002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.913845"
                                 y3="0.23199"
                                 z3="-1.292449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.926821"
                                 y3="1.204079"
                                 z3="0.197502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.450785"
                                 y3="-0.503046"
                                 z3="1.298763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.492741"
                                 y3="-1.424869"
                                 z3="-0.218177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.536412"
                                 y3="0.045656"
                                 z3="-0.026199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.500722"
                                 y3="1.494513"
                                 z3="0.124512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.532659"
                                 y3="0.5766"
                                 z3="-1.406832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 19 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">122.10300000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H19N/c1-2-3-7-10-8-5-4-6-9-10/h2-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,9,8,6,4,5,7,2,3,1/E:(5,6)(8,9)/rA:29NCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s8;s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.4396954 0.5141395 0.4697289</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= 4851 NPrTT= 23703 LenC2= 4593 LenP2D= 15755.</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= 138 RedAO= T EigKep= 2.46D-03 NBF= 138</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138</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= 136 136 136 136 136 MxSgAt= 29 MxSgA2= 29.</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">-408.257785592639</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.335655361038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.077869768399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.517149074975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.181493713937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.516898759929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000250315046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.519470178582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002571418653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.519544785949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074607367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.519551260978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006475029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.519528493529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000022767449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.519528599917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000106388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.519528607804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.519528625314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.519528625393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.519528625408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.519528625408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-408.519528625</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.062279665887e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.062630789619e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.903103895861e+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=47418808.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       77632 IEndB=       77632 NGot=   939524096 MDV=   893448029</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   893448029 LenY=   893428544</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=   9591 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=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 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=11111111111111111111111111111</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= 939523664 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=47349578.</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= 9591 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 4.36D-15 1.11D-09 XBig12= 8.87D+01 1.94D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 4.36D-15 1.11D-09 XBig12= 4.07D+00 3.67D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 4.36D-15 1.11D-09 XBig12= 7.00D-03 9.41D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 4.36D-15 1.11D-09 XBig12= 8.66D-07 7.13D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">31 vectors produced by pass 4 Test12= 4.36D-15 1.11D-09 XBig12= 3.08D-11 5.56D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 4.36D-15 1.11D-09 XBig12= 1.25D-15 5.04D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 382 with 90 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 103.08 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">125.592 -0.267 97.319 -0.643 0.045 86.324</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">160.396 0.277 155.601 -0.090 1.274 151.070</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">PT985.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-13T08:30:19.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="40">-13.97611 -9.90713 -9.90710 -9.90589 -9.88702 -9.88428 -9.88293 -9.88292 -9.88110 -9.87748 -0.82919 -0.71888 -0.69780 -0.66908 -0.63700 -0.57581 -0.55128 -0.53124 -0.50663 -0.48097 -0.42964 -0.41551 -0.39580 -0.39097 -0.37904 -0.36854 -0.35735 -0.35040 -0.34508 -0.32795 -0.31921 -0.29800 -0.29311 -0.28877 -0.28309 -0.27614 -0.27030 -0.26217 -0.25709 -0.15356</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="98">0.08482 0.09052 0.09984 0.10420 0.11258 0.11330 0.12119 0.13121 0.13905 0.14493 0.15466 0.15972 0.16748 0.17171 0.17805 0.18233 0.18942 0.19518 0.19872 0.20210 0.20834 0.20916 0.21505 0.21856 0.22430 0.24269 0.24792 0.25275 0.25875 0.27368 0.28130 0.29344 0.30327 0.30762 0.32174 0.32426 0.33717 0.35771 0.36134 0.36795 0.37514 0.38729 0.40425 0.41813 0.42406 0.44014 0.45862 0.47218 0.48585 0.49536 0.50456 0.52196 0.54491 0.56494 0.59344 0.68808 0.73008 0.83209 0.85008 0.85530 0.86916 0.91451 0.93409 0.95253 0.96608 0.98703 1.00952 1.01665 1.01959 1.02745 1.08491 1.08820 1.09520 1.10819 1.11844 1.12786 1.14762 1.16518 1.17265 1.19451 1.20734 1.22100 1.27312 1.28319 1.38924 1.42878 1.47379 1.59888 22.48210 22.53622 22.59414 22.59863 22.62352 22.65869 22.67618 22.68097 22.68445 31.56819</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="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">N C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">-0.068397 -0.352673 -0.365658 -0.399159 -0.391650 -0.397169 -0.327855 -0.373400 -0.346381 -0.694101 0.162531 0.209516 0.210035 0.163803 0.189842 0.204124 0.203679 0.189567 0.212014 0.187489 0.167571 0.197792 0.206779 0.192122 0.191391 0.192752 0.214934 0.208681 0.211820</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="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">-0.068397 0.019374 0.008181 -0.005194 0.001595 0.002334 0.037509 0.025501 0.037762 -0.058666</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">2.95213920e-02 -4.09569623e-02 2.78319485e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.25591923e+02 -2.67291778e-01 9.73192493e+01 -6.42992422e-01 4.54699199e-02 8.63239697e+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">-0.0008 -0.0005 -0.0004 0.6443 17.8968 30.6305 43.5166 58.7851 90.0571</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
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                        x3="3.537884"
                        y3="-1.424627"
                        z3="0.229167"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.593257"
                        y3="0.030511"
                        z3="0.04503"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.568982"
                        y3="1.486028"
                        z3="-0.118935"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.583883"
                        y3="0.574477"
                        z3="1.416464"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">122.10300000000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H19N/c1-2-3-7-10-8-5-4-6-9-10/h2-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,9,8,6,4,5,7,2,3,1/E:(5,6)(8,9)/rA:29NCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s8;s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
