<?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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000103410</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Jul-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="-0.2412"
                        y3="-1.0120"
                        z3="-1.0250"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.1005"
                        y3="-0.0171"
                        z3="0.0443"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.2644"
                        y3="-0.1101"
                        z3="1.0535"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.2733"
                        y3="-0.2504"
                        z3="0.7100"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.6831"
                        y3="0.0674"
                        z3="0.4695"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.5036"
                        y3="-0.1212"
                        z3="-0.2126"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.9914"
                        y3="-0.9486"
                        z3="-0.6308"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.8387"
                        y3="1.4881"
                        z3="-0.0820"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.5229"
                        y3="1.2702"
                        z3="-0.8532"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.8195"
                        y3="-0.3664"
                        z3="0.5262"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.1225"
                        y3="0.9810"
                        z3="-0.4019"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.1092"
                        y3="0.6387"
                        z3="1.8414"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.2227"
                        y3="-1.0865"
                        z3="1.5557"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.2883"
                        y3="-1.2467"
                        z3="1.1736"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.3793"
                        y3="0.4635"
                        z3="1.5383"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.4006"
                        y3="-0.0719"
                        z3="1.2876"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.4486"
                        y3="-0.8700"
                        z3="-1.0111"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.5744"
                        y3="-0.6765"
                        z3="-1.6044"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.0776"
                        y3="-0.9886"
                        z3="-0.7814"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.6792"
                        y3="-1.9599"
                        z3="-0.3513"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.8768"
                        y3="1.6631"
                        z3="-0.3860"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.2080"
                        y3="1.6668"
                        z3="-0.9585"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.5878"
                        y3="2.2339"
                        z3="0.6796"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.4659"
                        y3="2.0603"
                        z3="-0.0968"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.4476"
                        y3="1.4192"
                        z3="-1.4220"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.6974"
                        y3="1.4045"
                        z3="-1.5582"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.6721"
                        y3="-0.2979"
                        z3="-0.1576"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.8290"
                        y3="-1.3653"
                        z3="0.9747"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.9663"
                        y3="0.3656"
                        z3="1.3276"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.0777"
                        y3="-1.9480"
                        z3="-0.6568"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.4542"
                        y3="-0.8569"
                        z3="-1.7516"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
               </bondArray>
               <formula concise="C 9 H 21 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/C9H21N/c1-7(2)5-9(10)6-8(3)4/h7-9H,5-6,10H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,3,4,5,6,2,1/E:(1,2,3,4)(5,6)(7,8)/rA:31NCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s5;s6;s6;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s1;/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-28098.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=000103410.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000103410</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">2 30 31 3 4 11 5 12 13 6 14 15 7 8 16 9 10 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.4673 1.019 1.0176 1.5433 1.5443 1.0935 1.5444 1.098 1.0988 1.5432 1.099 1.0986 1.529 1.5319 1.097 1.5319 1.5289 1.0961 1.0935 1.0973 1.0947 1.0958 1.0945 1.0951 1.0953 1.0958 1.0939 1.0951 1.095 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 1 1 1 3 3 4 2 2 2 5 5 12 2 2 2 6 6 14 3 3 3 7 7 8 4 4 4 9 9 10 5 5 5 18 18 19 5 5 5 21 21 22 6 6 6 24 24 25 6 6 6 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">30 31 31 3 4 11 4 11 11 5 12 13 12 13 13 6 14 15 14 15 15 7 8 16 8 16 16 9 10 17 10 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">110.1268 110.5767 106.7588 111.3071 107.2779 108.638 112.3277 107.8578 109.3706 116.0126 108.7566 108.8932 108.8327 108.0483 105.8239 116.0304 109.3258 108.2198 108.4945 108.6276 105.6485 112.3927 109.6345 107.7105 109.6753 108.6863 108.6507 109.6387 112.5721 109.7758 109.6877 108.4515 106.5985 113.4815 108.8183 111.8774 105.3281 110.392 106.4796 110.134 112.407 110.9747 107.3175 107.532 108.2838 111.4542 110.5602 111.8097 107.7158 108.4971 106.5942 110.9979 110.5906 111.2073 107.8222 108.1033 107.9879</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="78">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">30 30 30 31 31 31 1 1 1 4 4 4 11 11 11 1 1 1 3 3 3 11 11 11 2 2 2 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 3 3 3 8 8 8 16 16 16 3 3 3 7 7 7 16 16 16 4 4 4 10 10 10 17 17 17 4 4 4 9 9 9 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 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 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="78">3 4 11 3 4 11 5 12 13 5 12 13 5 12 13 6 14 15 6 14 15 6 14 15 7 8 16 7 8 16 7 8 16 9 10 17 9 10 17 9 10 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="78">-70.2454 53.0093 171.1399 172.0053 -64.7401 53.3905 -57.8874 179.0841 64.212 -178.2066 58.7649 -56.1072 61.1944 -61.8341 -176.7062 59.707 -63.3438 -177.9492 -177.669 59.2802 -55.3253 -57.9469 179.0023 64.3969 57.5755 -64.675 177.2671 -179.4358 58.3137 -59.7442 -64.9699 172.7795 54.7217 57.5767 179.9688 -61.4628 -178.9384 -56.5463 62.022 -64.5516 57.8405 176.4088 -80.7152 162.3782 45.0047 41.5122 -75.3943 167.2321 160.1623 43.2558 -74.1178 -173.0761 67.3137 -54.1185 63.0673 -56.5428 -177.9751 -55.6047 -175.2149 63.3529 53.8663 173.6413 -67.7627 -70.2267 49.5483 168.1443 173.7188 -66.5063 52.0898 178.3118 58.6813 -61.2942 -59.3237 -178.9543 61.0702 57.8975 -61.7331 178.2914</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">175</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">186</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">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 5253 NPrTT= 25473 LenC2= 5037 LenP2D= 17204.</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= 142 RedAO= T EigKep= 1.83D-03 NBF= 142</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142</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 8 out of a maximum of 175</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="87">0.00200 0.00236 0.00297 0.00335 0.00350 0.00372 0.00394 0.00476 0.00608 0.03170 0.03347 0.03416 0.03518 0.03586 0.03897 0.04638 0.04667 0.04752 0.04786 0.04904 0.04962 0.05276 0.05382 0.05431 0.05462 0.05559 0.05566 0.05583 0.05603 0.05654 0.05911 0.08780 0.09253 0.12487 0.12701 0.15064 0.15861 0.15884 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16012 0.16055 0.16090 0.16825 0.16875 0.17306 0.17646 0.18813 0.19712 0.22278 0.24262 0.28134 0.28381 0.28885 0.29139 0.29339 0.29515 0.29916 0.31700 0.33459 0.33817 0.33861 0.33883 0.33939 0.34065 0.34092 0.34157 0.34165 0.34177 0.34210 0.34230 0.34233 0.34244 0.34303 0.34314 0.34444 0.34537 0.35624 0.38386 0.44577 0.44752</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.85295284D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00190728 0.00000276 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000257 0.00000054 0.00000054</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="165">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="165">2.80843 1.94292 1.94069 2.92968 2.95281 2.09287 2.94612 2.09750 2.10234 2.93207 2.10138 2.10068 2.92698 2.92476 2.10206 2.92608 2.92466 2.10184 2.08476 2.09231 2.09301 2.09050 2.08858 2.09222 2.09288 2.09025 2.08916 2.09053 2.09060 2.09278 1.96549 1.98139 1.93655 1.93116 1.99022 1.85939 1.90829 1.88609 1.88489 2.06218 1.86162 1.89453 1.88746 1.89799 1.84873 2.02047 1.88985 1.89807 1.89916 1.89132 1.85846 1.97628 1.96080 1.84409 1.93111 1.87053 1.87361 1.95800 1.92518 1.88634 1.92807 1.88671 1.87683 1.91901 1.93172 1.93864 1.90239 1.89192 1.87904 1.92970 1.93106 1.94909 1.87897 1.88210 1.89063 1.92884 1.93525 1.95901 1.88079 1.87878 1.87820 1.94235 1.94272 1.93113 1.88485 1.88043 1.87981 -0.98717 1.17253 -3.03320 3.07683 -1.04665 1.03080 -1.09303 3.06211 1.07705 2.98403 0.85598 -1.12908 0.93651 -1.19154 3.10659 0.96346 -1.17370 3.09676 3.13546 0.99830 -1.01443 -1.09946 3.04657 1.03385 1.38176 -0.82169 -2.85934 -2.78658 1.29316 -0.74449 -0.78661 -2.99006 1.25548 1.06823 -3.05749 -1.01015 -3.08273 -0.92527 1.12206 -1.06865 1.08881 3.13615 -1.11200 3.06845 0.98212 1.10714 -0.99559 -3.08192 -3.13850 1.04195 -1.04438 -2.98957 1.21359 -0.89386 1.06597 -1.01406 -3.12150 -0.96966 -3.04969 1.12605 1.02709 3.11153 -1.07043 -1.12875 0.95568 3.05692 3.10526 -1.09349 1.00774 3.10194 0.99843 -1.09114 -1.00652 -3.11004 1.08358 1.04873 -1.05478 3.13883</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="165">0.00004 0.00000 0.00003 -0.00006 0.00002 -0.00004 0.00002 0.00002 -0.00005 0.00007 -0.00003 -0.00004 -0.00010 -0.00007 0.00000 0.00003 -0.00008 -0.00001 -0.00003 -0.00006 0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00003 -0.00004 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00004 -0.00003 0.00003 0.00000 -0.00003 0.00000 0.00008 0.00000 -0.00006 -0.00004 0.00001 0.00001 0.00006 -0.00004 -0.00002 -0.00001 -0.00001 0.00001 0.00008 -0.00005 -0.00001 -0.00001 -0.00003 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00001 -0.00002 0.00002 0.00004 0.00000 -0.00003 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00003 0.00003 0.00003 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00003 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00003 0.00003 0.00004 -0.00004 -0.00003 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="165">0.00000 0.00002 0.00002 -0.00005 -0.00009 0.00000 -0.00018 0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00007 -0.00001 0.00001 -0.00003 -0.00003 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00006 -0.00025 -0.00013 0.00014 -0.00024 -0.00014 0.00012 0.00006 0.00006 -0.00008 -0.00003 0.00016 -0.00014 0.00008 0.00001 -0.00008 -0.00012 0.00012 -0.00004 0.00012 0.00000 0.00021 -0.00013 -0.00006 0.00002 -0.00006 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00019 -0.00006 0.00001 0.00010 -0.00031 0.00005 0.00007 -0.00004 -0.00004 -0.00003 0.00002 0.00001 0.00003 -0.00003 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00163 -0.00155 -0.00170 -0.00120 -0.00112 -0.00127 0.00041 0.00067 0.00059 0.00054 0.00079 0.00072 0.00036 0.00062 0.00055 0.00018 0.00039 0.00038 0.00028 0.00048 0.00048 0.00046 0.00066 0.00066 -0.00031 -0.00041 -0.00031 -0.00051 -0.00061 -0.00052 -0.00053 -0.00063 -0.00054 0.00034 0.00033 0.00035 0.00010 0.00009 0.00011 0.00014 0.00013 0.00015 -0.00207 -0.00229 -0.00232 -0.00206 -0.00227 -0.00231 -0.00207 -0.00229 -0.00232 -0.00049 -0.00048 -0.00044 -0.00069 -0.00067 -0.00064 -0.00063 -0.00061 -0.00058 -0.00071 -0.00071 -0.00075 -0.00071 -0.00072 -0.00075 -0.00073 -0.00074 -0.00077 -0.00033 -0.00032 -0.00032 -0.00033 -0.00033 -0.00032 -0.00033 -0.00032 -0.00032</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="165">0.00001 0.00002 0.00007 -0.00028 0.00019 -0.00009 0.00000 0.00009 -0.00013 0.00013 -0.00008 -0.00014 -0.00034 -0.00021 -0.00008 0.00008 -0.00024 -0.00007 -0.00010 -0.00004 -0.00006 -0.00007 -0.00001 -0.00001 -0.00004 -0.00008 -0.00008 -0.00002 -0.00003 -0.00006 -0.00006 -0.00008 -0.00034 -0.00004 0.00014 0.00057 -0.00022 -0.00027 -0.00020 0.00028 0.00020 -0.00045 -0.00026 0.00017 0.00005 0.00024 -0.00013 -0.00016 0.00010 -0.00006 0.00001 0.00052 -0.00028 -0.00028 0.00016 -0.00012 -0.00006 -0.00003 0.00010 0.00020 0.00006 0.00020 -0.00054 0.00017 -0.00016 -0.00010 0.00010 -0.00011 0.00010 0.00036 0.00006 -0.00018 -0.00022 0.00016 -0.00019 -0.00001 0.00006 -0.00008 0.00000 -0.00001 0.00003 0.00000 -0.00012 0.00006 0.00001 0.00003 0.00001 0.00337 0.00316 0.00338 0.00396 0.00375 0.00397 -0.00050 -0.00051 -0.00045 -0.00050 -0.00050 -0.00044 0.00000 0.00000 0.00006 0.00050 0.00031 0.00045 0.00038 0.00019 0.00034 -0.00017 -0.00036 -0.00021 -0.00165 -0.00207 -0.00169 -0.00141 -0.00182 -0.00144 -0.00140 -0.00182 -0.00144 0.00144 0.00157 0.00109 0.00151 0.00164 0.00116 0.00154 0.00166 0.00118 -0.00139 -0.00152 -0.00148 -0.00121 -0.00135 -0.00131 -0.00126 -0.00139 -0.00135 0.00102 0.00102 0.00134 0.00041 0.00041 0.00073 0.00049 0.00050 0.00082 -0.00117 -0.00113 -0.00110 -0.00132 -0.00128 -0.00125 -0.00081 -0.00077 -0.00075 0.00065 0.00071 0.00073 0.00072 0.00078 0.00080 0.00067 0.00073 0.00075</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="165">0.00001 0.00004 0.00009 -0.00033 0.00011 -0.00009 -0.00018 0.00010 -0.00015 0.00013 -0.00008 -0.00016 -0.00041 -0.00022 -0.00007 0.00005 -0.00027 -0.00007 -0.00012 -0.00007 -0.00006 -0.00008 -0.00001 -0.00002 -0.00005 -0.00009 -0.00009 -0.00003 -0.00004 -0.00007 -0.00012 -0.00033 -0.00046 0.00010 -0.00010 0.00043 -0.00010 -0.00020 -0.00013 0.00020 0.00017 -0.00029 -0.00040 0.00025 0.00006 0.00016 -0.00025 -0.00003 0.00006 0.00005 0.00001 0.00073 -0.00040 -0.00034 0.00018 -0.00018 -0.00005 -0.00003 0.00011 0.00018 0.00004 0.00020 -0.00052 0.00036 -0.00022 -0.00009 0.00020 -0.00042 0.00016 0.00044 0.00002 -0.00022 -0.00025 0.00018 -0.00018 0.00002 0.00003 -0.00009 0.00001 0.00001 0.00003 0.00001 -0.00014 0.00006 0.00002 0.00003 0.00002 0.00174 0.00161 0.00168 0.00276 0.00263 0.00270 -0.00009 0.00016 0.00015 0.00004 0.00029 0.00028 0.00037 0.00062 0.00061 0.00068 0.00069 0.00083 0.00066 0.00067 0.00081 0.00029 0.00030 0.00044 -0.00196 -0.00247 -0.00200 -0.00192 -0.00243 -0.00196 -0.00193 -0.00244 -0.00197 0.00179 0.00190 0.00144 0.00161 0.00173 0.00127 0.00168 0.00180 0.00134 -0.00346 -0.00381 -0.00380 -0.00327 -0.00362 -0.00361 -0.00334 -0.00368 -0.00368 0.00053 0.00055 0.00090 -0.00028 -0.00026 0.00010 -0.00013 -0.00012 0.00024 -0.00188 -0.00184 -0.00184 -0.00203 -0.00199 -0.00200 -0.00154 -0.00151 -0.00151 0.00032 0.00038 0.00041 0.00039 0.00045 0.00048 0.00035 0.00041 0.00044</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="165">2.80844 1.94296 1.94078 2.92935 2.95292 2.09278 2.94594 2.09760 2.10219 2.93219 2.10130 2.10052 2.92658 2.92454 2.10199 2.92612 2.92439 2.10177 2.08465 2.09224 2.09295 2.09042 2.08857 2.09219 2.09283 2.09016 2.08907 2.09050 2.09056 2.09271 1.96537 1.98106 1.93609 1.93126 1.99012 1.85983 1.90819 1.88589 1.88476 2.06238 1.86179 1.89424 1.88707 1.89823 1.84879 2.02062 1.88960 1.89804 1.89922 1.89138 1.85847 1.97701 1.96040 1.84375 1.93129 1.87035 1.87357 1.95797 1.92529 1.88652 1.92811 1.88691 1.87630 1.91938 1.93150 1.93856 1.90259 1.89150 1.87920 1.93014 1.93108 1.94887 1.87873 1.88228 1.89046 1.92886 1.93527 1.95892 1.88079 1.87879 1.87823 1.94236 1.94259 1.93119 1.88487 1.88046 1.87982 -0.98543 1.17414 -3.03153 3.07959 -1.04401 1.03350 -1.09312 3.06227 1.07720 2.98407 0.85628 -1.12880 0.93687 -1.19092 3.10720 0.96414 -1.17301 3.09760 3.13612 0.99897 -1.01361 -1.09917 3.04687 1.03429 1.37980 -0.82416 -2.86134 -2.78850 1.29073 -0.74645 -0.78855 -2.99251 1.25351 1.07002 -3.05559 -1.00871 -3.08112 -0.92355 1.12333 -1.06697 1.09061 3.13748 -1.11545 3.06465 0.97832 1.10387 -0.99921 -3.08554 3.14135 1.03827 -1.04806 -2.98904 1.21413 -0.89295 1.06569 -1.01432 -3.12141 -0.96980 -3.04981 1.12629 1.02522 3.10968 -1.07227 -1.13078 0.95369 3.05492 3.10372 -1.09500 1.00623 3.10226 0.99881 -1.09073 -1.00614 -3.10958 1.08406 1.04908 -1.05437 3.13927</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">0.000096 0.000026 0.009100 0.001907</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">-7.611415e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">2 30 31 3 4 11 5 12 13 6 14 15 7 8 16 9 10 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.4862 1.0281 1.027 1.5503 1.5626 1.1075 1.559 1.1099 1.1125 1.5516 1.112 1.1116 1.5489 1.5477 1.1124 1.5484 1.5477 1.1122 1.1032 1.1072 1.1076 1.1062 1.1052 1.1072 1.1075 1.1061 1.1055 1.1063 1.1063 1.1075</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 30 1 1 1 3 3 4 2 2 2 5 5 12 2 2 2 6 6 14 3 3 3 7 7 8 4 4 4 9 9 10 5 5 5 18 18 19 5 5 5 21 21 22 6 6 6 24 24 25 6 6 6 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">30 31 31 3 4 11 4 11 11 5 12 13 12 13 13 6 14 15 14 15 15 7 8 16 8 16 16 9 10 17 10 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">112.6141 113.5251 110.9562 110.6473 114.0315 106.5353 109.3372 108.065 107.9965 118.1542 106.6628 108.5485 108.1438 108.7466 105.9244 115.7643 108.2804 108.7516 108.8139 108.3649 106.4818 113.2324 112.3458 105.6588 110.6443 107.1737 107.3501 112.1851 110.3046 108.0793 110.4701 108.1006 107.5342 109.9514 110.6795 111.0761 108.9987 108.3991 107.6613 110.5637 110.6417 111.6745 107.6572 107.8367 108.3253 110.5144 110.8815 112.2428 107.7612 107.6461 107.6129 111.2887 111.3098 110.6456 107.9942 107.7404 107.7051</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 =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="77">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">30 30 30 31 31 31 1 1 1 4 4 4 11 11 11 1 1 1 3 3 3 11 11 11 2 2 2 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 3 3 3 8 8 8 16 16 16 3 3 3 7 7 7 16 16 16 4 4 4 10 10 10 17 17 17 4 4 4 9 9 9 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 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 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="77">3 4 11 3 4 11 5 12 13 5 12 13 5 12 13 6 14 15 6 14 15 6 14 15 7 8 16 7 8 16 7 8 16 9 10 17 9 10 17 9 10 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="77">-56.5609 67.1813 -173.7898 176.2894 -59.9684 59.0605 -62.626 175.446 61.7106 170.9721 49.0442 -64.6913 53.6578 -68.2701 177.9944 55.2021 -67.248 177.4313 179.6484 57.1983 -58.1224 -62.9942 174.5558 59.2351 79.169 -47.0793 -163.8279 -159.6592 74.0925 -42.656 -45.0696 -171.3179 71.9335 61.2053 -175.1813 -57.8776 -176.6276 -53.0143 64.2894 -61.229 62.3843 179.688 -63.7127 175.8095 56.2715 63.4347 -57.0431 -176.5811 180.1771 59.6993 -59.8387 -171.2895 69.5335 -51.2142 61.0758 -58.1012 -178.8489 -55.5576 -174.7346 64.5178 58.8481 178.2773 -61.331 -64.6725 54.7566 175.1483 177.9186 -62.6523 57.7394 177.7283 57.206 -62.5176 -57.6696 -178.1919 62.0846 60.0879 -60.4345</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.2412"
                                 y3="-1.0120"
                                 z3="-1.0250">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.1005"
                                 y3="-0.0171"
                                 z3="0.0443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.2644"
                                 y3="-0.1101"
                                 z3="1.0535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.2733"
                                 y3="-0.2504"
                                 z3="0.7100">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.6831"
                                 y3="0.0674"
                                 z3="0.4695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.5036"
                                 y3="-0.1212"
                                 z3="-0.2126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.9914"
                                 y3="-0.9486"
                                 z3="-0.6308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.8387"
                                 y3="1.4881"
                                 z3="-0.0820">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.5229"
                                 y3="1.2702"
                                 z3="-0.8532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.8195"
                                 y3="-0.3664"
                                 z3="0.5262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.1225"
                                 y3="0.9810"
                                 z3="-0.4019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.1092"
                                 y3="0.6387"
                                 z3="1.8414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.2227"
                                 y3="-1.0865"
                                 z3="1.5557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.2883"
                                 y3="-1.2467"
                                 z3="1.1736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.3793"
                                 y3="0.4635"
                                 z3="1.5383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.4006"
                                 y3="-0.0719"
                                 z3="1.2876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.4486"
                                 y3="-0.8700"
                                 z3="-1.0111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.5744"
                                 y3="-0.6765"
                                 z3="-1.6044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.0776"
                                 y3="-0.9886"
                                 z3="-0.7814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.6792"
                                 y3="-1.9599"
                                 z3="-0.3513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.8768"
                                 y3="1.6631"
                                 z3="-0.3860">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.2080"
                                 y3="1.6668"
                                 z3="-0.9585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.5878"
                                 y3="2.2339"
                                 z3="0.6796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.4659"
                                 y3="2.0603"
                                 z3="-0.0968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.4476"
                                 y3="1.4192"
                                 z3="-1.4220">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.6974"
                                 y3="1.4045"
                                 z3="-1.5582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.6721"
                                 y3="-0.2979"
                                 z3="-0.1576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.8290"
                                 y3="-1.3653"
                                 z3="0.9747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.9663"
                                 y3="0.3656"
                                 z3="1.3276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.0777"
                                 y3="-1.9480"
                                 z3="-0.6568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.4542"
                                 y3="-0.8569"
                                 z3="-1.7516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 21 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">122.10300000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H21N/c1-7(2)5-9(10)6-8(3)4/h7-9H,5-6,10H2,1-4H3">
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">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>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="142">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="142">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|30  H  1S|2S|31  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="142">1.15937 0.83099 0.84310 0.78063 1.17457 0.92052 0.97617 0.48987 0.13555 0.22147 1.17434 0.81410 0.72929 0.56076 0.88023 0.87735 0.83993 0.02852 0.13227 0.10388 1.17430 0.81412 0.72497 0.62480 0.86763 0.91508 0.88190 0.04190 0.25801 0.17124 1.17432 0.81408 0.72520 0.62436 0.86802 0.91197 0.88249 0.04618 0.25671 0.15035 1.17432 0.81415 0.72679 0.54446 0.87091 0.86009 0.88757 0.09893 -0.01517 0.04771 1.17431 0.81416 0.72462 0.52280 0.86218 0.87767 0.88335 0.02474 0.04678 0.08402 1.17425 0.81426 0.72924 0.67590 0.91416 0.89336 0.90525 0.17718 0.19707 0.20386 1.17424 0.81430 0.72725 0.68371 0.92158 0.88175 0.91530 0.24479 0.15261 0.23031 1.17423 0.81430 0.72651 0.68286 0.92339 0.88183 0.91592 0.23075 0.14819 0.23671 1.17423 0.81427 0.72672 0.69005 0.88523 0.92274 0.91148 0.16240 0.23770 0.20451 0.52645 0.22084 0.51877 0.28052 0.51941 0.27958 0.51875 0.27970 0.51770 0.29276 0.52372 0.27606 0.52369 0.28557 0.51046 0.23898 0.51889 0.29020 0.51745 0.28718 0.51571 0.26899 0.51684 0.25761 0.51712 0.27463 0.51447 0.26902 0.51550 0.27004 0.51892 0.25771 0.51543 0.26953 0.51609 0.26881 0.51456 0.27341 0.51037 0.25178 0.51235 0.22513</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.5768 -0.1697 0.4185</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6402</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-68.9048 -65.2075 -66.7198</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.6465 -3.2399 -0.1681</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.9607 1.7365 0.2242 -1.6465 -3.2399 -0.1681</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.3935 -11.7880 0.8149 3.0845 1.6760 1.0316 2.6708 0.7522 3.4025 4.0591</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2454.5130 -406.3590 -326.7134 -4.6660 -35.2339 -1.3606 7.8713 -16.8977 5.9906 -491.2814 -463.6389 -122.3103 -0.6348 -4.2180 -4.3853</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="-0.223408"
                                 y3="-0.915451"
                                 z3="-1.247724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.064428"
                                 y3="-0.040661"
                                 z3="-0.056873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.224113"
                                 y3="-0.267395"
                                 z3="0.946728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.301114"
                                 y3="-0.214336"
                                 z3="0.682539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.674688"
                                 y3="0.064829"
                                 z3="0.481962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.569679"
                                 y3="-0.026578"
                                 z3="-0.190905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.299027"
                                 y3="-1.038682"
                                 z3="-0.407719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.768364"
                                 y3="1.444361"
                                 z3="-0.21341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.657483"
                                 y3="1.395904"
                                 z3="-0.796228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.840819"
                                 y3="-0.343555"
                                 z3="0.6331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.125456"
                                 y3="1.0031"
                                 z3="-0.422102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.997281"
                                 y3="0.350908"
                                 z3="1.840166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.192377"
                                 y3="-1.32475"
                                 z3="1.291206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.325315"
                                 y3="-1.229127"
                                 z3="1.136589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.345799"
                                 y3="0.509341"
                                 z3="1.525164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.282646"
                                 y3="0.120108"
                                 z3="1.411846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.522904"
                                 y3="-0.756437"
                                 z3="-1.028885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.726467"
                                 y3="-1.134673"
                                 z3="-1.34582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.351507"
                                 y3="-0.79584"
                                 z3="-0.651051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.290978"
                                 y3="-2.018527"
                                 z3="0.108572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.825174"
                                 y3="1.719305"
                                 z3="-0.390435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.259057"
                                 y3="1.421765"
                                 z3="-1.194036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.308183"
                                 y3="2.243325"
                                 z3="0.399517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.66854"
                                 y3="2.15916"
                                 z3="0.006194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.58381"
                                 y3="1.515764"
                                 z3="-1.388711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.803543"
                                 y3="1.621147"
                                 z3="-1.461254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.753371"
                                 y3="-0.253978"
                                 z3="0.014202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.807037"
                                 y3="-1.369482"
                                 z3="1.045681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.939811"
                                 y3="0.358498"
                                 z3="1.483848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.283168"
                                 y3="-1.911817"
                                 z3="-1.001206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.489297"
                                 y3="-0.757923"
                                 z3="-1.970155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a24" 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 21 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">122.10300000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H21N/c1-7(2)5-9(10)6-8(3)4/h7-9H,5-6,10H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,3,4,5,6,2,1/E:(1,2,3,4)(5,6)(7,8)/rA:31NCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s5;s6;s6;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 1.486156 0.000000 2.497400 1.550319 0.000000 2.557664 1.562562 2.539563 0.000000 3.156190 2.667382 1.559021 3.990634 0.000000 3.115814 2.637552 3.968004 1.551584 5.288146 0.000000 3.190647 3.403199 2.595126 4.798906 1.548893 5.959284 0.000000 3.621508 3.088861 2.580841 4.484936 1.547716 5.537045 2.546539 0.000000 3.720987 3.165307 4.568505 2.572812 5.642479 1.548413 6.446561 5.457274 0.000000 4.514699 3.977281 5.075204 2.543471 6.530042 1.547662 7.248718 6.898879 2.543420 0.000000 2.090954 1.107499 2.166772 2.176576 2.862913 2.894380 3.773677 2.687606 2.835315 4.319522 0.000000 3.426019 2.149952 1.109947 2.634809 2.177212 4.122007 3.504565 2.923961 4.626001 5.034531 2.510635 0.000000 2.748199 2.176803 1.112508 2.796604 2.187019 4.246760 2.721425 3.523575 5.155654 5.170002 3.081012 1.774049 0.000000 2.860400 2.183619 2.731402 1.112002 4.254748 2.181011 4.879108 5.072302 3.521540 2.713946 3.084979 2.895856 2.524247 0.000000 3.490179 2.189539 2.746335 1.111630 4.177341 2.174852 5.263726 4.563249 2.809870 2.783583 2.490026 2.369462 3.140218 1.781483 0.000000 4.183854 3.541173 2.145705 4.653450 1.112363 6.069599 2.157285 2.158608 6.464393 7.180890 3.756446 2.336583 2.543893 4.809314 4.646165 0.000000 2.759602 2.855071 4.264076 2.171547 5.474678 1.112247 5.861773 5.788439 2.169059 2.160918 3.236969 4.674331 4.416913 2.519312 3.083980 6.358452 0.000000 2.514555 3.153522 2.874894 4.602464 2.186841 5.532708 1.103210 2.817006 5.974344 6.904437 3.491217 3.917594 3.056709 4.752706 5.246778 3.080346 5.272514 0.000000 4.172713 4.393449 3.551443 5.836843 2.199135 6.978991 1.107203 2.777836 7.345118 8.304687 4.598709 4.332670 3.745960 5.967387 6.236883 2.497393 6.884899 1.799518 0.000000 3.530765 3.788133 2.835648 4.967077 2.204452 6.197164 1.107572 3.516873 6.918178 7.344603 4.408217 3.724740 2.506806 4.794803 5.467774 2.504467 6.057054 1.793077 1.787936 0.000000 4.544183 4.165567 3.535604 5.582926 2.195901 6.631897 2.807779 1.106245 6.503390 8.004403 3.768536 3.852930 4.361858 6.128017 5.645573 2.469815 6.843611 3.203921 2.582809 3.808643 0.000000 3.099892 2.871972 2.916717 4.344327 2.196131 5.140103 2.784535 1.105229 4.932675 6.607819 2.307254 3.456182 3.854554 5.030583 4.606686 3.087502 5.257280 2.603246 3.096927 3.820636 1.785224 0.000000 4.127657 3.234087 2.788971 4.375754 2.210648 5.412448 3.522069 1.107154 5.177428 6.675084 2.641498 2.715728 3.843344 5.079716 4.198258 2.546063 5.863302 3.825184 3.809907 4.383368 1.788821 1.793540 0.000000 4.403284 3.508890 4.682469 2.821485 5.758703 2.196833 6.783021 5.488086 1.107503 2.833872 3.053903 4.480120 5.356825 3.816090 2.603616 6.445945 3.097307 6.464007 7.644937 7.278696 6.520668 5.124990 4.992951 0.000000 4.519468 4.184005 5.634718 3.534689 6.691295 2.200459 7.406820 6.460383 1.106112 2.758775 3.867274 5.724415 6.169477 4.360318 3.809494 7.545806 2.533357 6.844433 8.298007 7.873740 7.478705 5.846865 6.200217 1.788138 0.000000 3.253990 2.867614 4.304842 2.866580 5.123745 2.217149 5.849858 4.742436 1.105535 3.520919 2.276588 4.511928 5.022936 3.886072 3.219369 6.031346 2.521375 5.303665 6.662049 6.454899 5.730509 4.076258 4.555860 1.786361 1.784859 0.000000 5.176711 4.823044 6.049802 3.516579 7.449597 2.205061 8.101536 7.714445 2.787770 1.106259 5.057031 6.063830 6.174886 3.736608 3.804893 8.165226 2.513062 7.653317 9.145217 8.236145 8.811868 7.310411 7.500036 3.189016 2.543231 3.794016 0.000000 4.659435 4.239060 5.151393 2.783143 6.662416 2.205355 7.260712 7.262156 3.515888 1.106296 4.821621 5.164534 5.005639 2.487349 3.133300 7.253727 2.515680 6.961400 8.352832 7.188967 8.357851 7.043074 7.132027 3.850717 3.781631 4.386636 1.789929 0.000000 5.139730 4.308954 5.229374 2.816551 6.696388 2.197805 7.611236 7.004242 2.814130 1.107452 4.535918 4.949940 5.404609 3.078430 2.598723 7.226749 3.092658 7.394312 8.639228 7.734723 8.103069 6.835757 6.615571 2.653673 3.117306 3.851176 1.787978 1.787605 0.000000 1.028148 2.107330 2.717342 2.868168 3.438937 3.514178 3.195308 4.249794 4.430628 4.705069 2.976068 3.701794 2.535047 2.761060 3.859804 4.352977 3.034750 2.586972 4.233131 3.207790 5.109197 3.879960 4.829898 5.128381 5.181891 4.128903 5.398723 4.605828 5.400313 0.000000 1.026971 2.117009 3.418273 2.826892 4.086637 2.833475 4.107484 4.306804 3.273852 4.263958 2.423963 4.237684 3.712923 3.251587 3.815338 5.141636 2.240881 3.297404 5.017455 4.494519 5.219850 3.592611 4.738009 4.142998 3.883780 2.765176 4.730112 4.525115 5.008251 1.693232 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.5683057 0.5401871 0.5231345</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= 141 141 141 141 141 MxSgAt= 31 MxSgA2= 31.</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 5253 NPrTT= 25473 LenC2= 5018 LenP2D= 17086.</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= 142 RedAO= T EigKep= 1.93D-03 NBF= 142</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142</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= 140 140 141 141 141 MxSgAt= 31 MxSgA2= 31.</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">-409.340805743182</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.443767362030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.102961618848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.701998363750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.258231001720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.703484229423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001485865673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.705950339379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002466109956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.705978273619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027934240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.705982284186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004010567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.705988907845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006623658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.705989241374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000333530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.705989235550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000005824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.705989260954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.705989261518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.705989261554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.705989261556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-409.705989262</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">4.079650831059e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.124204090868e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.196965698098e+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=53089621.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       80808 IEndB=       80808 NGot=   402653184 MDV=   351025596</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   351025596 LenY=   351004991</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=  10153 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">6.20361283e-01 -6.67520695e-02 1.64653485e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004060744 -0.001553614 -0.014846626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005473474 -0.008082390 0.007319791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001179387 -0.005390680 -0.000698986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003176595 0.007665742 0.011401975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015725167 0.005078616 -0.009726852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003029540 0.010058899 0.002094964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020690395 -0.002939104 -0.002550164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007869621 0.003519805 0.002949105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003395824 0.000049369 -0.007464374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001720106 -0.003741653 0.003586302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000166043 0.006272019 -0.004745143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002401745 0.005603052 0.004802954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002123133 -0.008151193 0.003288135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002947375 -0.007833915 0.002948685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004651284 0.005922004 0.006980526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004039503 -0.000636754 0.006784038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002636973 -0.006534429 -0.006613187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008039467 -0.001723197 0.000770271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011071507 -0.000885494 0.000927554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004131495 -0.005250117 -0.001700328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006532545 0.002429146 -0.003014932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004395160 -0.000774944 -0.004804900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001708302 0.006430677 0.004874431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000914972 0.004576753 0.005275590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006133288 0.001764910 -0.003490435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006245092 0.002837531 -0.003858056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005367958 0.000712879 -0.004154527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001392383 -0.006649466 0.004327644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001208340 0.004841952 0.005452234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003654735 -0.010766363 0.004381975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004744062 0.003149959 -0.010497664</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.020690395</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005955252</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">-409.720798822965</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.720838068381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039245415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.720837779548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000288833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.721051262198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000213482651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.721051423129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000160931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.721051422594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.721051450928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.721051451295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.721051451308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.721051451304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</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">-409.721051451</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.073576728020e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.103566786311e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.097527917919e+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=53089621.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       80808 IEndB=       80808 NGot=   402653184 MDV=   351025596</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   351025596 LenY=   351004991</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=  10153 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="142">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142</array>
                     <array dataType="xsd:string" dictRef="x:label" size="142">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="142">-13.964372 -9.916471 -9.899004 -9.888328 -9.881007 -9.880948 -9.879145 -9.878727 -9.866828 -9.858737 -0.796324 -0.719461 -0.708170 -0.649943 -0.609738 -0.596403 -0.593334 -0.533491 -0.492602 -0.477805 -0.435402 -0.413607 -0.396352 -0.388300 -0.379042 -0.367973 -0.361903 -0.342702 -0.334091 -0.327457 -0.318000 -0.314480 -0.305979 -0.295445 -0.287503 -0.276887 -0.274795 -0.266133 -0.260117 -0.251630 -0.167832 0.060025 0.088943 0.099905 0.103085 0.113721 0.117898 0.125332 0.130530 0.132848 0.137024 0.144887 0.154748 0.162344 0.165321 0.172900 0.174092 0.180575 0.188046 0.194591 0.198867 0.199995 0.207384 0.211201 0.220198 0.227191 0.236298 0.242112 0.253819 0.256353 0.262473 0.273984 0.288673 0.298339 0.306287 0.327492 0.328102 0.341832 0.348864 0.353416 0.358981 0.367548 0.376076 0.390533 0.419825 0.434488 0.440569 0.445407 0.470563 0.476093 0.486065 0.494703 0.506745 0.519346 0.554612 0.579529 0.598763 0.617504 0.675484 0.752375 0.782951 0.812010 0.861752 0.890699 0.943008 0.946569 0.962208 0.978730 0.990096 1.014802 1.023566 1.044780 1.051510 1.062356 1.076289 1.083132 1.092697 1.119136 1.139806 1.150499 1.153855 1.175976 1.183058 1.222477 1.234436 1.262919 1.275496 1.306744 1.351515 1.368236 1.466733 1.506066 22.481313 22.551925 22.601669 22.640702 22.646302 22.665049 22.682516 22.693872 22.702776 31.494528</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="142">22.049352 15.960282 15.959978 15.960398 15.957415 15.957185 15.957189 15.957119 15.957226 15.957049 1.692163 1.392796 1.370665 1.444418 1.336880 1.370264 1.365439 1.386782 1.245573 1.284974 1.195711 0.933243 1.077691 1.030856 1.035732 1.019538 1.008464 1.065646 1.042443 1.156262 1.103558 1.088815 1.096065 1.140597 1.233614 1.234067 1.131226 1.240738 1.306133 1.284865 1.690425 1.160477 1.028740 1.098693 1.007801 1.046239 1.048512 1.071579 1.162672 1.108036 1.163346 1.103564 1.033809 1.128873 0.919497 1.044007 1.078914 1.095021 1.131193 1.035889 1.085298 1.228043 1.368632 1.248744 1.315948 1.321684 1.370238 1.228121 1.494635 1.431411 1.516718 1.367467 1.447351 1.431360 1.404537 1.471593 1.641526 1.389933 1.328845 1.417927 1.351380 1.672754 1.610043 1.831583 2.335825 2.066549 2.075975 1.913422 2.290169 2.348774 2.385381 2.037111 2.231926 2.028623 2.117441 1.908296 1.915602 1.586524 2.111142 2.248440 2.179825 2.339712 3.028170 3.051028 3.015641 3.168913 3.170306 3.134439 2.690480 2.839119 3.026335 2.692742 2.854745 2.615375 2.682017 2.641451 2.922253 2.594569 2.614414 2.800550 2.612509 2.611220 2.662991 2.656837 2.683108 2.599692 2.733405 2.754376 2.824941 2.781532 3.385886 2.898115 57.418347 57.413325 57.407951 57.397840 57.396068 57.396099 57.382789 57.379993 57.374535 80.073208</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.073576728020D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1005.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-29T21:31:41.000+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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.532249 -0.140667 -0.473947 -0.453658 -0.009770 -0.014604 -0.684540 -0.745841 -0.734679 -0.729327 0.252717 0.200711 0.201013 0.201551 0.189542 0.200217 0.190738 0.250554 0.190912 0.195365 0.215297 0.225551 0.208248 0.216515 0.214457 0.223370 0.215035 0.215099 0.212024 0.237846 0.262519</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                               size="142">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|30  H  1S|2S|31  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="142">1.15935 0.83110 0.83518 0.78487 1.15687 0.94007 0.96833 0.48811 0.17647 0.24093 1.17439 0.81411 0.72818 0.57257 0.87574 0.88061 0.81579 0.02350 0.15526 0.06188 1.17433 0.81414 0.72393 0.64228 0.86246 0.90439 0.87884 0.04198 0.22211 0.17831 1.17435 0.81412 0.72366 0.63729 0.86258 0.90657 0.87412 0.03849 0.21421 0.15017 1.17437 0.81416 0.72436 0.55901 0.85899 0.85027 0.88450 0.07000 0.00656 0.05172 1.17435 0.81416 0.72310 0.54448 0.85546 0.86747 0.87763 0.02307 0.04868 0.08661 1.17427 0.81432 0.72524 0.69478 0.90952 0.87946 0.91178 0.21932 0.18004 0.21945 1.17427 0.81433 0.72507 0.69747 0.91486 0.87600 0.90921 0.23836 0.16173 0.22843 1.17427 0.81433 0.72503 0.69294 0.91662 0.87342 0.91010 0.23431 0.14924 0.23182 1.17428 0.81429 0.72533 0.69924 0.88240 0.91411 0.90011 0.17207 0.23591 0.20014 0.52081 0.24967 0.51449 0.28955 0.51323 0.29745 0.51318 0.29727 0.51195 0.30668 0.51815 0.29927 0.51666 0.30345 0.50603 0.23227 0.51187 0.28895 0.51242 0.29327 0.51156 0.28080 0.51074 0.25628 0.51205 0.28206 0.50978 0.28220 0.51105 0.27727 0.51359 0.26430 0.51125 0.27698 0.51157 0.27527 0.51004 0.28309 0.50261 0.24752 0.50462 0.23027</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.581278 -0.102033 -0.442780 -0.395542 0.006044 -0.015033 -0.728200 -0.739724 -0.722076 -0.717883 0.229524 0.195963 0.189324 0.189549 0.181368 0.182583 0.179893 0.261697 0.199180 0.194313 0.207638 0.232981 0.205890 0.208022 0.211683 0.222115 0.211779 0.213158 0.206864 0.249875 0.265105</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">5.36194282e-01 -1.58458333e-01 1.50994540e-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">1.3629 -0.4028 0.3838</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4720</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-69.0618 -64.8605 -66.8993</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.9085 -3.1432 0.6595</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.1213 2.0800 0.0413 -0.9085 -3.1432 0.6595</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-3.5656 -13.1010 3.2515 0.3279 2.4085 0.9304 4.0005 -0.7016 2.4298 3.1199</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2572.4119 -419.6094 -330.2493 -51.6865 -40.8462 -40.9000 20.2044 -31.0839 18.5497 -512.2805 -487.7821 -123.4097 2.2075 -6.1686 -16.2673</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">-409.7210515</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.86E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.579E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.5771124,1.5464199,0.0306925,-0.6754715,-2.3369096,0.490325</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H21N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.5361943 -0.1584583 0.1509945</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="-0.22340792"
                        y3="-0.91545081"
                        z3="-1.24772435">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000024177 0.000024723 -0.000017558</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000089119 -0.000052578 0.000018025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000042723 0.000031741 -0.000018285</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000030106 0.000034093 0.000055394</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000002012 -0.000078232 -0.000099096</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000049093 -0.000004273 0.000002017</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000075432 0.000138876 -0.000008415</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000035008 -0.000050684 0.000077911</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000017830 0.000054667 -0.000022850</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000029833 -0.000004346 -0.000057278</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000020056 -0.000011403 0.000077705</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000012947 -0.000002849 0.000020215</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000036882 0.000034451 -0.000027587</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000015493 0.000021768 -0.000027258</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000018691 -0.000038379 -0.000028903</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000016043 -0.000014270 -0.000011403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000031998 -0.000000121 0.000018881</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000022818 -0.000005539 0.000019351</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000053583 -0.000009989 0.000038960</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000038778 -0.000032281 -0.000016001</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000029463 0.000002710 -0.000008460</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000014479 0.000008921 0.000008802</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000013332 -0.000024647 0.000021318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000009222 -0.000004125 0.000000398</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000024688 0.000018289 0.000031279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000032315 0.000002414 0.000025866</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000012986 0.000006327 -0.000000727</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000005129 0.000002872 -0.000021247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000002857 -0.000018429 -0.000014868</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000003086 0.000001950 -0.000030696</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000051803 -0.000031657 -0.000005490</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.06442845"
                        y3="-0.0406608"
                        z3="-0.05687266"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.22411276"
                        y3="-0.26739484"
                        z3="0.94672755"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.30111387"
                        y3="-0.21433569"
                        z3="0.68253915"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.67468783"
                        y3="0.06482946"
                        z3="0.48196201"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.56967863"
                        y3="-0.02657816"
                        z3="-0.19090509"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.29902664"
                        y3="-1.03868246"
                        z3="-0.40771872"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.76836402"
                        y3="1.4443609"
                        z3="-0.21341005"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.65748257"
                        y3="1.39590425"
                        z3="-0.7962283"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.84081938"
                        y3="-0.34355489"
                        z3="0.63310007"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.12545558"
                        y3="1.00310046"
                        z3="-0.42210152"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.997281"
                        y3="0.35090767"
                        z3="1.84016586"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.19237736"
                        y3="-1.32475048"
                        z3="1.29120618"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.32531498"
                        y3="-1.22912746"
                        z3="1.13658928"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.34579911"
                        y3="0.50934068"
                        z3="1.52516377"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.28264583"
                        y3="0.12010783"
                        z3="1.4118458"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.52290387"
                        y3="-0.75643746"
                        z3="-1.02888507"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.72646718"
                        y3="-1.13467331"
                        z3="-1.34581983"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.35150739"
                        y3="-0.79584033"
                        z3="-0.65105143"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.29097786"
                        y3="-2.01852732"
                        z3="0.10857184"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.82517364"
                        y3="1.71930484"
                        z3="-0.39043509"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.25905718"
                        y3="1.42176511"
                        z3="-1.19403614"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.30818318"
                        y3="2.24332495"
                        z3="0.39951698"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.66854008"
                        y3="2.15916023"
                        z3="0.00619405"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.58381039"
                        y3="1.51576371"
                        z3="-1.38871063"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.80354262"
                        y3="1.62114679"
                        z3="-1.46125436"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.75337125"
                        y3="-0.25397819"
                        z3="0.01420212"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.80703678"
                        y3="-1.36948169"
                        z3="1.04568132"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.9398114"
                        y3="0.35849751"
                        z3="1.48384811"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.28316804"
                        y3="-1.91181701"
                        z3="-1.00120616"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.48929695"
                        y3="-0.7579235"
                        z3="-1.9701547"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a24" 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>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">122.10300000000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H21N/c1-7(2)5-9(10)6-8(3)4/h7-9H,5-6,10H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,3,4,5,6,2,1/E:(1,2,3,4)(5,6)(7,8)/rA:31NCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s5;s6;s6;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s1;/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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000103410</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Jul-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">87</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H21N)]</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="-0.22341"
                        y3="-0.91545"
                        z3="-1.24772"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.06443"
                        y3="-0.04066"
                        z3="-0.05687"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.22411"
                        y3="-0.2674"
                        z3="0.94673"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.30111"
                        y3="-0.21434"
                        z3="0.68254"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.67469"
                        y3="0.06483"
                        z3="0.48196"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.56968"
                        y3="-0.02658"
                        z3="-0.19091"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.29903"
                        y3="-1.03868"
                        z3="-0.40772"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.76836"
                        y3="1.44436"
                        z3="-0.21341"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.65748"
                        y3="1.3959"
                        z3="-0.79623"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.84082"
                        y3="-0.34356"
                        z3="0.6331"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.12546"
                        y3="1.0031"
                        z3="-0.4221"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.99728"
                        y3="0.35091"
                        z3="1.84017"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.19238"
                        y3="-1.32475"
                        z3="1.29121"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.32532"
                        y3="-1.22913"
                        z3="1.13659"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.3458"
                        y3="0.50934"
                        z3="1.52516"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.28265"
                        y3="0.12011"
                        z3="1.41185"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.5229"
                        y3="-0.75644"
                        z3="-1.02889"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.72647"
                        y3="-1.13467"
                        z3="-1.34582"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.35151"
                        y3="-0.79584"
                        z3="-0.65105"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.29098"
                        y3="-2.01853"
                        z3="0.10857"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.82517"
                        y3="1.71931"
                        z3="-0.39044"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.25906"
                        y3="1.42177"
                        z3="-1.19404"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.30818"
                        y3="2.24333"
                        z3="0.39952"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.66854"
                        y3="2.15916"
                        z3="0.00619"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.58381"
                        y3="1.51576"
                        z3="-1.38871"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.80354"
                        y3="1.62115"
                        z3="-1.46125"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.75337"
                        y3="-0.25398"
                        z3="0.0142"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.80704"
                        y3="-1.36948"
                        z3="1.04568"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.93981"
                        y3="0.3585"
                        z3="1.48385"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.28317"
                        y3="-1.91182"
                        z3="-1.00121"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.4893"
                        y3="-0.75792"
                        z3="-1.97016"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a24" 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 21 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/C9H21N/c1-7(2)5-9(10)6-8(3)4/h7-9H,5-6,10H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,3,4,5,6,2,1/E:(1,2,3,4)(5,6)(7,8)/rA:31NCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s5;s6;s6;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s1;/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-768.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=000103410-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000103410</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000473 0.000106 0.087224 0.031148</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.299244e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">576.7352768984</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">142</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">324</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">142</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">41</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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="-0.223408"
                                 y3="-0.915451"
                                 z3="-1.247724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.064428"
                                 y3="-0.040661"
                                 z3="-0.056873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.224113"
                                 y3="-0.267395"
                                 z3="0.946728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.301114"
                                 y3="-0.214336"
                                 z3="0.682539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.674688"
                                 y3="0.064829"
                                 z3="0.481962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.569679"
                                 y3="-0.026578"
                                 z3="-0.190905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.299027"
                                 y3="-1.038682"
                                 z3="-0.407719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.768364"
                                 y3="1.444361"
                                 z3="-0.21341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.657483"
                                 y3="1.395904"
                                 z3="-0.796228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.840819"
                                 y3="-0.343555"
                                 z3="0.6331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.125456"
                                 y3="1.0031"
                                 z3="-0.422102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.997281"
                                 y3="0.350908"
                                 z3="1.840166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.192377"
                                 y3="-1.32475"
                                 z3="1.291206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.325315"
                                 y3="-1.229127"
                                 z3="1.136589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.345799"
                                 y3="0.509341"
                                 z3="1.525164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.282646"
                                 y3="0.120108"
                                 z3="1.411846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.522904"
                                 y3="-0.756437"
                                 z3="-1.028885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.726467"
                                 y3="-1.134673"
                                 z3="-1.34582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.351507"
                                 y3="-0.79584"
                                 z3="-0.651051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.290978"
                                 y3="-2.018527"
                                 z3="0.108572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.825174"
                                 y3="1.719305"
                                 z3="-0.390435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.259057"
                                 y3="1.421765"
                                 z3="-1.194036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.308183"
                                 y3="2.243325"
                                 z3="0.399517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.66854"
                                 y3="2.15916"
                                 z3="0.006194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.58381"
                                 y3="1.515764"
                                 z3="-1.388711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.803543"
                                 y3="1.621147"
                                 z3="-1.461254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.753371"
                                 y3="-0.253978"
                                 z3="0.014202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.807037"
                                 y3="-1.369482"
                                 z3="1.045681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.939811"
                                 y3="0.358498"
                                 z3="1.483848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.283168"
                                 y3="-1.911817"
                                 z3="-1.001206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.489297"
                                 y3="-0.757923"
                                 z3="-1.970155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a24" 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 21 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">122.10300000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H21N/c1-7(2)5-9(10)6-8(3)4/h7-9H,5-6,10H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,3,4,5,6,2,1/E:(1,2,3,4)(5,6)(7,8)/rA:31NCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s5;s6;s6;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 1.486156 0.000000 2.497400 1.550320 0.000000 2.557664 1.562561 2.539563 0.000000 3.156190 2.667382 1.559022 3.990635 0.000000 3.115814 2.637552 3.968004 1.551585 5.288146 0.000000 3.190647 3.403200 2.595126 4.798907 1.548893 5.959285 0.000000 3.621508 3.088861 2.580841 4.484936 1.547716 5.537045 2.546539 0.000000 3.720987 3.165306 4.568506 2.572812 5.642480 1.548412 6.446562 5.457274 0.000000 4.514699 3.977281 5.075204 2.543471 6.530042 1.547661 7.248718 6.898878 2.543419 0.000000 2.090953 1.107499 2.166772 2.176576 2.862912 2.894381 3.773676 2.687606 2.835316 4.319522 0.000000 3.426019 2.149953 1.109947 2.634809 2.177212 4.122008 3.504566 2.923961 4.626001 5.034531 2.510635 0.000000 2.748198 2.176803 1.112507 2.796604 2.187019 4.246760 2.721425 3.523575 5.155653 5.170001 3.081011 1.774049 0.000000 2.860399 2.183618 2.731402 1.112002 4.254748 2.181010 4.879108 5.072302 3.521540 2.713945 3.084978 2.895856 2.524247 0.000000 3.490179 2.189540 2.746335 1.111630 4.177341 2.174853 5.263727 4.563249 2.809870 2.783583 2.490027 2.369462 3.140217 1.781483 0.000000 4.183854 3.541173 2.145705 4.653450 1.112364 6.069599 2.157285 2.158608 6.464393 7.180890 3.756446 2.336583 2.543893 4.809315 4.646165 0.000000 2.759602 2.855071 4.264076 2.171547 5.474678 1.112247 5.861774 5.788439 2.169058 2.160918 3.236969 4.674331 4.416912 2.519312 3.083981 6.358452 0.000000 2.514555 3.153522 2.874894 4.602463 2.186841 5.532709 1.103210 2.817006 5.974344 6.904436 3.491216 3.917594 3.056709 4.752706 5.246778 3.080346 5.272514 0.000000 4.172712 4.393448 3.551443 5.836843 2.199134 6.978991 1.107202 2.777836 7.345118 8.304686 4.598707 4.332670 3.745959 5.967387 6.236883 2.497392 6.884899 1.799518 0.000000 3.530765 3.788133 2.835648 4.967077 2.204451 6.197164 1.107573 3.516872 6.918178 7.344603 4.408217 3.724740 2.506806 4.794803 5.467774 2.504466 6.057054 1.793077 1.787935 0.000000 4.544183 4.165568 3.535605 5.582927 2.195902 6.631898 2.807779 1.106246 6.503391 8.004403 3.768536 3.852930 4.361858 6.128017 5.645573 2.469815 6.843611 3.203921 2.582809 3.808643 0.000000 3.099892 2.871972 2.916718 4.344327 2.196132 5.140103 2.784534 1.105229 4.932675 6.607819 2.307253 3.456182 3.854553 5.030583 4.606686 3.087502 5.257280 2.603245 3.096926 3.820636 1.785225 0.000000 4.127657 3.234087 2.788972 4.375754 2.210649 5.412448 3.522069 1.107154 5.177429 6.675083 2.641498 2.715727 3.843344 5.079715 4.198258 2.546063 5.863302 3.825184 3.809907 4.383368 1.788822 1.793540 0.000000 4.403284 3.508889 4.682470 2.821485 5.758703 2.196832 6.783021 5.488086 1.107503 2.833872 3.053903 4.480120 5.356824 3.816089 2.603616 6.445945 3.097306 6.464006 7.644937 7.278695 6.520668 5.124989 4.992951 0.000000 4.519468 4.184004 5.634719 3.534689 6.691295 2.200459 7.406820 6.460383 1.106112 2.758775 3.867274 5.724415 6.169476 4.360317 3.809494 7.545806 2.533356 6.844432 8.298006 7.873740 7.478705 5.846865 6.200217 1.788138 0.000000 3.253991 2.867614 4.304843 2.866580 5.123745 2.217149 5.849859 4.742436 1.105535 3.520918 2.276589 4.511928 5.022936 3.886072 3.219369 6.031346 2.521374 5.303665 6.662049 6.454899 5.730510 4.076258 4.555860 1.786360 1.784858 0.000000 5.176711 4.823043 6.049802 3.516578 7.449597 2.205060 8.101536 7.714445 2.787769 1.106259 5.057031 6.063830 6.174886 3.736608 3.804893 8.165226 2.513062 7.653317 9.145216 8.236145 8.811868 7.310410 7.500036 3.189015 2.543231 3.794015 0.000000 4.659435 4.239060 5.151394 2.783143 6.662416 2.205355 7.260712 7.262157 3.515887 1.106296 4.821621 5.164535 5.005639 2.487350 3.133301 7.253727 2.515680 6.961400 8.352832 7.188967 8.357851 7.043074 7.132028 3.850717 3.781632 4.386636 1.789929 0.000000 5.139730 4.308953 5.229374 2.816551 6.696388 2.197804 7.611236 7.004241 2.814129 1.107452 4.535918 4.949939 5.404608 3.078430 2.598723 7.226749 3.092658 7.394312 8.639227 7.734723 8.103069 6.835756 6.615571 2.653672 3.117306 3.851175 1.787978 1.787606 0.000000 1.028148 2.107329 2.717342 2.868168 3.438937 3.514178 3.195309 4.249794 4.430628 4.705069 2.976067 3.701794 2.535047 2.761060 3.859804 4.352977 3.034750 2.586972 4.233131 3.207790 5.109197 3.879960 4.829898 5.128381 5.181891 4.128903 5.398723 4.605828 5.400313 0.000000 1.026971 2.117008 3.418274 2.826892 4.086637 2.833476 4.107485 4.306804 3.273852 4.263958 2.423962 4.237684 3.712923 3.251587 3.815339 5.141636 2.240881 3.297404 5.017455 4.494520 5.219850 3.592610 4.738009 4.142998 3.883779 2.765176 4.730112 4.525115 5.008251 1.693232 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H21N</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="0.302922"
                                 y3="-0.622502"
                                 z3="1.382825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.091847"
                                 y3="-0.042387"
                                 z3="0.030948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.243317"
                                 y3="-0.44888"
                                 z3="-0.924234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.277599"
                                 y3="-0.423062"
                                 z3="-0.61813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.687326"
                                 y3="0.027602"
                                 z3="-0.580213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.538427"
                                 y3="-0.087338"
                                 z3="0.221521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.367328"
                                 y3="-0.827056"
                                 z3="0.51807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.739269"
                                 y3="1.530149"
                                 z3="-0.212678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.670874"
                                 y3="1.430774"
                                 z3="0.496068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.80942"
                                 y3="-0.623355"
                                 z3="-0.480275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.118762"
                                 y3="1.058095"
                                 z3="0.152475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.978943"
                                 y3="-0.054292"
                                 z3="-1.927423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.246516"
                                 y3="-1.556972"
                                 z3="-1.023207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.270229"
                                 y3="-1.513972"
                                 z3="-0.833559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.363199"
                                 y3="0.091672"
                                 z3="-1.599681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.277943"
                                 y3="-0.106271"
                                 z3="-1.513274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.450576"
                                 y3="-0.609063"
                                 z3="1.199875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.813763"
                                 y3="-0.729806"
                                 z3="1.467376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.41349"
                                 y3="-0.500611"
                                 z3="0.675789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.388517"
                                 y3="-1.897317"
                                 z3="0.233803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.787483"
                                 y3="1.873163"
                                 z3="-0.126842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.246775"
                                 y3="1.710537"
                                 z3="0.760174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.239288"
                                 y3="2.155653"
                                 z3="-0.977238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.72375"
                                 y3="1.994193"
                                 z3="-0.455944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.591611"
                                 y3="1.648983"
                                 z3="1.068879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.815738"
                                 y3="1.827802"
                                 z3="1.073406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.71482"
                                 y3="-0.428265"
                                 z3="0.124705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.743037"
                                 y3="-1.713876"
                                 z3="-0.654197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.948585"
                                 y3="-0.13333"
                                 z3="-1.463615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.396761"
                                 y3="-1.646176"
                                 z3="1.363511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.403757"
                                 y3="-0.331318"
                                 z3="2.068746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a24" 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 21 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">122.10300000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H21N/c1-7(2)5-9(10)6-8(3)4/h7-9H,5-6,10H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,3,4,5,6,2,1/E:(1,2,3,4)(5,6)(7,8)/rA:31NCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s5;s6;s6;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.5683059 0.5401871 0.5231345</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= 5253 NPrTT= 25473 LenC2= 5018 LenP2D= 17086.</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= 142 RedAO= T EigKep= 1.93D-03 NBF= 142</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142</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= 141 141 141 141 141 MxSgAt= 31 MxSgA2= 31.</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">-409.379162104360</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.476748010962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.097585906602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.717666358597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.240918347635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.718521006406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000854647809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.721048876433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002527870027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.721074413433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025537000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.721078142611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003729178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.721062978862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000015163748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.721063265075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000286213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.721063264679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.721063270854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.721063271038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.721063271059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.721063271061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-409.721063271</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">4.073575630675e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.103566611087e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.097527078504e+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=53089865.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       81052 IEndB=       81052 NGot=   402653184 MDV=   351025352</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   351025352 LenY=   351004747</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=  10153 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=    31.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     32 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=1111111111111111111111111111111</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= 402652728 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=53017714.</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= 10153 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 0 Test12= 4.31D-15 1.04D-09 XBig12= 8.89D+01 1.56D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 93 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 1 Test12= 4.31D-15 1.04D-09 XBig12= 4.38D+00 2.91D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 4.31D-15 1.04D-09 XBig12= 5.31D-03 1.01D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 3 Test12= 4.31D-15 1.04D-09 XBig12= 6.10D-07 7.07D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">31 vectors produced by pass 4 Test12= 4.31D-15 1.04D-09 XBig12= 2.26D-11 3.69D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 4.31D-15 1.04D-09 XBig12= 8.18D-16 2.70D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 406 with 96 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 105.52 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">123.975 -0.789 98.301 0.664 0.003 94.272</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">162.711 -2.462 158.266 -0.440 -1.735 159.452</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">PT1084.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-29T21:36:38.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="41">-13.96436 -9.91648 -9.89901 -9.88833 -9.88101 -9.88097 -9.87915 -9.87873 -9.86683 -9.85874 -0.79632 -0.71946 -0.70817 -0.64994 -0.60974 -0.59641 -0.59334 -0.53349 -0.49260 -0.47780 -0.43540 -0.41361 -0.39635 -0.38829 -0.37904 -0.36798 -0.36191 -0.34271 -0.33409 -0.32746 -0.31800 -0.31448 -0.30598 -0.29545 -0.28751 -0.27689 -0.27479 -0.26613 -0.26012 -0.25163 -0.16782</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="101">0.06002 0.08895 0.09990 0.10308 0.11372 0.11789 0.12533 0.13053 0.13284 0.13702 0.14488 0.15475 0.16234 0.16533 0.17290 0.17409 0.18057 0.18805 0.19459 0.19886 0.19999 0.20738 0.21120 0.22020 0.22719 0.23630 0.24211 0.25382 0.25635 0.26248 0.27399 0.28868 0.29834 0.30629 0.32750 0.32810 0.34183 0.34885 0.35341 0.35897 0.36754 0.37607 0.39054 0.41981 0.43449 0.44056 0.44542 0.47057 0.47610 0.48605 0.49469 0.50673 0.51934 0.55461 0.57951 0.59876 0.61750 0.67547 0.75235 0.78295 0.81202 0.86175 0.89070 0.94300 0.94656 0.96221 0.97873 0.99010 1.01480 1.02356 1.04478 1.05150 1.06235 1.07629 1.08313 1.09270 1.11914 1.13980 1.15050 1.15386 1.17597 1.18305 1.22249 1.23444 1.26292 1.27551 1.30675 1.35153 1.36825 1.46675 1.50606 22.48131 22.55192 22.60166 22.64070 22.64630 22.66504 22.68251 22.69387 22.70277 31.49454</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="31">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="31">-0.581232 -0.102017 -0.443028 -0.395724 0.006471 -0.015190 -0.728240 -0.739828 -0.721873 -0.717819 0.229533 0.195962 0.189382 0.189633 0.181415 0.182485 0.179948 0.261683 0.199170 0.194298 0.207642 0.232971 0.205883 0.207983 0.211650 0.222096 0.211775 0.213154 0.206849 0.249869 0.265100</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">-0.066263 0.127516 -0.057684 -0.024675 0.188956 0.164757 -0.073089 -0.093332 -0.080144 -0.086041</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-5.32086927e-01 -2.06142074e-01 -9.90946657e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.23974535e+02 -7.88540943e-01 9.83009373e+01 6.63686035e-01 3.23899122e-03 9.42721668e+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">-10.4977 -0.0008 -0.0006 -0.0005 7.1364 12.6344 35.5522 54.7001 78.7519</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="87">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
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               <property dictRef="cc:thermochemistry">
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               <property>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.60" size="3">0.000022717 0.000058388 0.000037477</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">0.000001295 -0.000011648 0.000097247</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.064428"
                        y3="-0.040661"
                        z3="-0.056873"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.224113"
                        y3="-0.267395"
                        z3="0.946728"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.301114"
                        y3="-0.214336"
                        z3="0.682539"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.674688"
                        y3="0.064829"
                        z3="0.481962"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.569679"
                        y3="-0.026578"
                        z3="-0.190905"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.299027"
                        y3="-1.038682"
                        z3="-0.407719"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.768364"
                        y3="1.444361"
                        z3="-0.21341"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.657483"
                        y3="1.395904"
                        z3="-0.796228"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.840819"
                        y3="-0.343555"
                        z3="0.6331"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.125456"
                        y3="1.0031"
                        z3="-0.422102"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.997281"
                        y3="0.350908"
                        z3="1.840166"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.192377"
                        y3="-1.32475"
                        z3="1.291206"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.325315"
                        y3="-1.229127"
                        z3="1.136589"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.345799"
                        y3="0.509341"
                        z3="1.525164"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.282646"
                        y3="0.120108"
                        z3="1.411846"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.522904"
                        y3="-0.756437"
                        z3="-1.028885"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.726467"
                        y3="-1.134673"
                        z3="-1.34582"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.351507"
                        y3="-0.79584"
                        z3="-0.651051"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.290978"
                        y3="-2.018527"
                        z3="0.108572"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.825174"
                        y3="1.719305"
                        z3="-0.390435"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.259057"
                        y3="1.421765"
                        z3="-1.194036"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.308183"
                        y3="2.243325"
                        z3="0.399517"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.66854"
                        y3="2.15916"
                        z3="0.006194"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.58381"
                        y3="1.515764"
                        z3="-1.388711"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.803543"
                        y3="1.621147"
                        z3="-1.461254"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.753371"
                        y3="-0.253978"
                        z3="0.014202"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.807037"
                        y3="-1.369482"
                        z3="1.045681"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.939811"
                        y3="0.358498"
                        z3="1.483848"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.283168"
                        y3="-1.911817"
                        z3="-1.001206"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.489297"
                        y3="-0.757923"
                        z3="-1.970155"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a24" 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>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">122.10300000000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H21N/c1-7(2)5-9(10)6-8(3)4/h7-9H,5-6,10H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,3,4,5,6,2,1/E:(1,2,3,4)(5,6)(7,8)/rA:31NCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s5;s6;s6;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
