<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000018855</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Apr-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="-0.0072"
                        y3="1.1032"
                        z3="-0.2882"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.7694"
                        y3="0.0077"
                        z3="0.2991"/>
                  <atom elementType="C" id="a3" x3="1.3857" y3="1.0607" z3="0.1607"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.1959"
                        y3="0.0006"
                        z3="-0.2479"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.0273"
                        y3="-0.2708"
                        z3="-0.2254"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.0073"
                        y3="-1.1546"
                        z3="0.3395"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.4904"
                        y3="-0.3277"
                        z3="0.2158"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.6112"
                        y3="2.3924"
                        z3="0.0528"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.4387"
                        y3="-1.1476"
                        z3="-0.1730"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.1263"
                        y3="-1.6639"
                        z3="-0.1334"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.7811"
                        y3="0.0650"
                        z3="1.3953"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.3659"
                        y3="-0.9691"
                        z3="0.0222"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.4552"
                        y3="1.2096"
                        z3="1.2463"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.9506"
                        y3="1.8709"
                        z3="-0.3172"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.1812"
                        y3="-0.0787"
                        z3="-1.3424"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.7277"
                        y3="0.9231"
                        z3="0.0076"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.9599"
                        y3="-0.4262"
                        z3="-1.3093"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.5428"
                        y3="-1.1195"
                        z3="0.2654"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.0184"
                        y3="-1.0850"
                        z3="1.4335"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.5377"
                        y3="-2.1105"
                        z3="0.0797"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.5613"
                        y3="-0.1691"
                        z3="1.2983"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.0559"
                        y3="0.4772"
                        z3="-0.2679"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.5462"
                        y3="2.5625"
                        z3="-0.4892"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.0449"
                        y3="3.2152"
                        z3="-0.2572"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.7910"
                        y3="2.5002"
                        z3="1.1287"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.9987"
                        y3="-1.9844"
                        z3="0.2561"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.9505"
                        y3="-0.2201"
                        z3="0.1027"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.4655"
                        y3="-1.2444"
                        z3="-1.2631"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.1735"
                        y3="-1.6794"
                        z3="0.1846"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.6083"
                        y3="-2.4889"
                        z3="0.3659"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.0966"
                        y3="-1.8423"
                        z3="-1.2130"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a29" 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/c1-4-6-8-10(3)9-7-5-2/h4-9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,8,6,7,4,5,2,3,1/E:(1,2)(4,5)(6,7)(8,9)/rA:31NCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s1;s6;s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13227.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=000018855.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000018855</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 3 8 4 11 12 5 13 14 6 15 16 7 17 18 9 19 20 10 21 22 23 24 25 26 27 28 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.4581 1.4641 1.4639 1.5278 1.0978 1.0925 1.5276 1.098 1.0972 1.529 1.0975 1.095 1.5292 1.0971 1.0936 1.5204 1.0963 1.0963 1.5204 1.0964 1.0962 1.094 1.0971 1.0961 1.0945 1.0946 1.0947 1.0945 1.0946 1.0946</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 3 1 1 1 4 4 11 1 1 1 5 5 13 2 2 2 6 6 15 3 3 3 7 7 17 4 4 4 9 9 19 5 5 5 10 10 21 1 1 1 23 23 24 6 6 6 26 26 27 7 7 7 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">3 8 8 4 11 12 11 12 12 5 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">110.6111 110.6189 110.2839 110.3262 111.6276 112.1229 110.3537 104.474 107.6795 110.3279 111.0661 109.5625 109.9694 108.499 107.3326 111.1892 110.1753 111.4688 109.6118 106.8056 107.462 111.183 110.327 112.1437 109.7892 105.3979 107.8344 111.5079 109.9244 109.9028 109.0601 109.1125 107.2293 111.5051 109.9595 109.8124 109.0779 109.1593 107.2235 111.9705 110.3594 112.5144 104.7447 109.3167 107.5594 110.2441 111.0504 110.9959 108.0499 108.0751 108.3175 110.2347 111.0799 111.0015 108.0324 108.0709 108.312</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="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">3 3 3 8 8 8 2 2 2 8 8 8 2 2 2 3 3 3 1 1 1 11 11 11 12 12 12 1 1 1 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 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 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="72">4 11 12 4 11 12 5 13 14 5 13 14 23 24 25 23 24 25 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">-176.0993 60.8164 -60.1033 61.405 -61.6793 177.401 58.7132 -63.4941 178.1019 -178.5958 59.197 -59.2071 -72.4215 171.319 51.1755 164.8921 48.6325 -71.511 179.133 57.4004 -61.8108 -57.043 -178.7756 62.0132 58.4434 -63.2893 177.4996 179.1322 57.0748 -63.1483 -58.017 179.9256 59.7025 59.1007 -62.9567 176.8201 178.5522 57.4752 -60.3194 -59.3875 179.5354 61.7409 56.7406 -64.3364 177.869 178.5495 57.4281 -60.3262 -59.0814 179.7972 62.0429 56.8122 -64.3092 177.9365 179.7331 -60.5441 60.014 -58.6872 61.0355 -178.4063 58.1453 177.8681 -61.5738 179.5947 -60.6916 59.8833 -58.7714 60.9423 -178.4829 58.0905 177.8042 -61.6209</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">169</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= 4925 LenP2D= 16478.</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= 3.27D-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 11 out of a maximum of 169</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">0.00089 0.00236 0.00349 0.00391 0.00443 0.00479 0.00497 0.00678 0.00990 0.02595 0.03562 0.03576 0.03598 0.03658 0.04272 0.04452 0.04838 0.04870 0.04880 0.04896 0.05545 0.05546 0.05609 0.05622 0.05626 0.05637 0.07068 0.07457 0.08192 0.08317 0.08378 0.08399 0.09564 0.09803 0.12015 0.12144 0.12240 0.12252 0.12968 0.13052 0.15709 0.15976 0.15996 0.16000 0.16000 0.16004 0.16039 0.16097 0.16221 0.19197 0.19585 0.21635 0.21878 0.21915 0.22203 0.26038 0.27960 0.29518 0.29697 0.30049 0.30327 0.30754 0.31839 0.33135 0.33860 0.33968 0.33999 0.34004 0.34038 0.34082 0.34094 0.34104 0.34107 0.34188 0.34269 0.34276 0.34281 0.34285 0.34292 0.34301 0.34361 0.34514 0.34610 0.35026 0.37943 0.40415 0.41969</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.40661205D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00047453 0.00000016</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000013 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="159">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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="159">2.80787 2.81151 2.79571 2.91613 2.12486 2.08927 2.91663 2.12276 2.09369 2.92228 2.09340 2.09381 2.92227 2.09276 2.09419 2.91785 2.09693 2.09620 2.91776 2.09680 2.09644 2.08414 2.08724 2.11920 2.08926 2.09098 2.09056 2.08936 2.09090 2.09061 1.96380 1.95793 1.94317 1.98605 1.93836 1.88290 1.90465 1.88470 1.86223 1.98777 1.94743 1.87224 1.90715 1.88529 1.85809 1.95823 1.89237 1.93117 1.91888 1.89527 1.86574 1.95781 1.89193 1.93133 1.92110 1.89681 1.86255 1.96724 1.90918 1.90702 1.91054 1.91106 1.85544 1.96843 1.90865 1.90719 1.91096 1.91023 1.85493 1.92633 1.91033 1.97615 1.87883 1.88339 1.88587 1.94647 1.93681 1.93617 1.88136 1.88248 1.87783 1.94623 1.93694 1.93675 1.88154 1.88182 1.87780 -2.91874 1.20706 -0.82799 1.15720 -1.00019 -3.03524 1.25047 -0.91880 -2.94751 -2.81756 1.29636 -0.73235 -1.05801 -3.12280 1.05533 3.00682 0.94203 -1.16303 3.00145 0.87882 -1.16206 -1.10616 3.05441 1.01352 0.91172 -1.21090 3.03140 3.04751 0.92266 -1.11420 -1.04492 3.11342 1.07656 0.96971 -1.15514 3.09119 3.11178 0.98202 -1.04254 -1.06403 3.08941 1.06484 0.97164 -1.15811 3.10051 3.12422 0.99351 -1.03023 -1.05088 3.10160 1.07786 0.98309 -1.14763 3.11182 3.13344 -1.05191 1.03462 -1.02077 1.07707 -3.11958 1.00684 3.10468 -1.09197 3.13682 -1.04836 1.03860 -1.01695 1.08105 -3.11517 1.00980 3.10780 -1.08842</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="159">0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="159">0.00001 0.00005 0.00003 0.00000 0.00001 0.00001 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00005 0.00009 0.00002 -0.00004 0.00003 -0.00004 0.00004 -0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00002 0.00005 0.00001 -0.00003 -0.00001 -0.00001 -0.00002 0.00008 -0.00006 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00005 0.00002 0.00004 -0.00012 -0.00006 -0.00003 0.00028 0.00027 0.00028 0.00028 0.00026 0.00028 -0.00046 -0.00044 -0.00046 -0.00048 -0.00045 -0.00048 0.00016 0.00013 0.00017 0.00010 0.00007 0.00011 0.00008 0.00005 0.00009 -0.00028 -0.00030 -0.00027 -0.00028 -0.00030 -0.00027 -0.00029 -0.00032 -0.00028 -0.00008 -0.00006 -0.00005 -0.00003 -0.00002 -0.00001 -0.00007 -0.00006 -0.00005 0.00045 0.00044 0.00044 0.00043 0.00043 0.00043 0.00043 0.00043 0.00043 0.00010 0.00009 0.00009 0.00010 0.00009 0.00009 0.00008 0.00007 0.00007 0.00029 0.00029 0.00028 0.00031 0.00031 0.00030 0.00028 0.00028 0.00027</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="159">0.00000 0.00000 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00004 0.00001 0.00003 -0.00007 0.00003 -0.00004 0.00003 -0.00005 0.00002 0.00004 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00002 0.00003 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00003 0.00000 0.00002 0.00002 -0.00002 0.00002 0.00001 -0.00004 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00009 -0.00016 -0.00018 -0.00013 -0.00020 -0.00022 0.00003 0.00009 0.00002 0.00005 0.00010 0.00004 -0.00025 -0.00021 -0.00021 -0.00026 -0.00022 -0.00022 -0.00011 -0.00008 -0.00011 -0.00004 -0.00001 -0.00004 -0.00001 0.00002 -0.00001 0.00006 0.00003 0.00002 0.00002 0.00000 -0.00001 0.00005 0.00002 0.00001 -0.00002 -0.00003 -0.00005 -0.00004 -0.00006 -0.00008 -0.00003 -0.00004 -0.00006 -0.00005 -0.00005 -0.00008 -0.00006 -0.00006 -0.00009 -0.00001 -0.00001 -0.00004 0.00002 0.00001 0.00003 0.00002 0.00002 0.00003 0.00004 0.00003 0.00005 0.00026 0.00024 0.00026 0.00025 0.00023 0.00025 0.00027 0.00025 0.00027</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="159">0.00001 0.00005 -0.00001 0.00001 0.00001 0.00001 0.00004 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00005 0.00013 0.00003 -0.00001 -0.00003 -0.00001 0.00001 0.00001 -0.00006 0.00001 0.00006 0.00001 -0.00001 0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00008 -0.00008 -0.00004 0.00004 -0.00004 0.00004 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00002 0.00003 0.00001 -0.00003 0.00000 -0.00001 -0.00004 0.00004 -0.00003 0.00002 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00014 -0.00015 -0.00014 -0.00025 -0.00026 -0.00025 0.00032 0.00035 0.00030 0.00033 0.00037 0.00032 -0.00071 -0.00065 -0.00067 -0.00074 -0.00067 -0.00070 0.00006 0.00005 0.00006 0.00006 0.00005 0.00006 0.00007 0.00007 0.00008 -0.00022 -0.00027 -0.00025 -0.00025 -0.00030 -0.00028 -0.00025 -0.00029 -0.00028 -0.00010 -0.00010 -0.00011 -0.00008 -0.00008 -0.00009 -0.00010 -0.00010 -0.00011 0.00039 0.00039 0.00036 0.00037 0.00037 0.00033 0.00042 0.00042 0.00039 0.00012 0.00010 0.00011 0.00013 0.00011 0.00012 0.00012 0.00010 0.00011 0.00055 0.00053 0.00054 0.00056 0.00054 0.00055 0.00055 0.00053 0.00054</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="159">2.80788 2.81156 2.79570 2.91614 2.12487 2.08928 2.91667 2.12274 2.09369 2.92229 2.09341 2.09382 2.92228 2.09275 2.09420 2.91787 2.09694 2.09621 2.91778 2.09680 2.09645 2.08416 2.08724 2.11920 2.08927 2.09099 2.09056 2.08937 2.09091 2.09062 1.96376 1.95788 1.94330 1.98608 1.93835 1.88287 1.90464 1.88470 1.86224 1.98771 1.94743 1.87230 1.90716 1.88528 1.85810 1.95826 1.89237 1.93116 1.91886 1.89526 1.86574 1.95789 1.89185 1.93129 1.92114 1.89677 1.86259 1.96723 1.90919 1.90704 1.91054 1.91104 1.85544 1.96840 1.90867 1.90722 1.91096 1.91020 1.85493 1.92632 1.91029 1.97619 1.87880 1.88341 1.88589 1.94647 1.93681 1.93620 1.88135 1.88247 1.87783 1.94623 1.93695 1.93676 1.88152 1.88182 1.87780 -2.91888 1.20692 -0.82813 1.15695 -1.00045 -3.03549 1.25078 -0.91844 -2.94721 -2.81723 1.29673 -0.73204 -1.05872 -3.12345 1.05465 3.00608 0.94136 -1.16373 3.00150 0.87887 -1.16200 -1.10610 3.05446 1.01359 0.91179 -1.21084 3.03148 3.04728 0.92239 -1.11445 -1.04517 3.11312 1.07628 0.96946 -1.15544 3.09091 3.11168 0.98193 -1.04265 -1.06411 3.08933 1.06475 0.97154 -1.15821 3.10040 3.12462 0.99390 -1.02987 -1.05051 3.10196 1.07819 0.98351 -1.14721 3.11221 3.13356 -1.05181 1.03473 -1.02064 1.07718 -3.11946 1.00696 3.10478 -1.09186 3.13737 -1.04784 1.03914 -1.01639 1.08159 -3.11462 1.01035 3.10833 -1.08788</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">0.000016 0.000003 0.002476 0.000475</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.516134e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 3 8 4 11 12 5 13 14 6 15 16 7 17 18 9 19 20 10 21 22 23 24 25 26 27 28 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.4859 1.4878 1.4794 1.5431 1.1244 1.1056 1.5434 1.1233 1.1079 1.5464 1.1078 1.108 1.5464 1.1074 1.1082 1.5441 1.1096 1.1093 1.544 1.1096 1.1094 1.1029 1.1045 1.1214 1.1056 1.1065 1.1063 1.1056 1.1065 1.1063</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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">2 2 3 1 1 1 4 4 11 1 1 1 5 5 13 2 2 2 6 6 15 3 3 3 7 7 17 4 4 4 9 9 19 5 5 5 10 10 21 1 1 1 23 23 24 6 6 6 26 26 27 7 7 7 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">3 8 8 4 11 12 11 12 12 5 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">112.5172 112.181 111.3354 113.7925 111.0599 107.8823 109.1282 107.9851 106.6979 113.8909 111.5794 107.2715 109.2717 108.0193 106.4609 112.1986 108.4246 110.6479 109.9436 108.5908 106.8993 112.1745 108.3996 110.657 110.0709 108.6792 106.7163 112.7143 109.3881 109.2644 109.4659 109.4954 106.3092 112.7828 109.3577 109.2738 109.4897 109.448 106.2795 110.3708 109.454 113.2253 107.649 107.9101 108.0525 111.5243 110.9711 110.9347 107.794 107.858 107.5917 111.511 110.9786 110.9678 107.8044 107.8203 107.5901</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="71">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">3 3 3 8 8 8 2 2 2 8 8 8 2 2 2 3 3 3 1 1 1 11 11 11 12 12 12 1 1 1 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 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 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="71">4 11 12 4 11 12 5 13 14 5 13 14 23 24 25 23 24 25 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">-167.2312 69.1597 -47.4404 66.3026 -57.3065 -173.9066 71.6465 -52.6432 -168.8799 -161.4345 74.2759 -41.9608 -60.6194 -178.9233 60.4657 172.2782 53.9743 -66.6367 171.9702 50.3528 -66.5811 -63.378 175.0045 58.0706 52.2377 -69.3797 173.6864 174.6092 52.8643 -63.8389 -59.8693 178.3858 61.6826 55.5601 -66.1847 177.1121 178.2916 56.2659 -59.7332 -60.9643 177.0099 61.0109 55.6709 -66.3548 177.6461 179.0049 56.9241 -59.0276 -60.2108 177.7085 61.7567 56.3266 -65.7541 178.2942 179.5327 -60.2702 59.2792 -58.4855 61.7115 -178.739 57.688 177.885 -62.5655 179.7267 -60.0668 59.5075 -58.2669 61.9396 -178.4861 57.8575 178.064</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.0072"
                                 y3="1.1032"
                                 z3="-0.2882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.7694"
                                 y3="0.0077"
                                 z3="0.2991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a3" x3="1.3857" y3="1.0607" z3="0.1607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.1959"
                                 y3="0.0006"
                                 z3="-0.2479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.0273"
                                 y3="-0.2708"
                                 z3="-0.2254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.0073"
                                 y3="-1.1546"
                                 z3="0.3395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.4904"
                                 y3="-0.3277"
                                 z3="0.2158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.6112"
                                 y3="2.3924"
                                 z3="0.0528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.4387"
                                 y3="-1.1476"
                                 z3="-0.1730">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.1263"
                                 y3="-1.6639"
                                 z3="-0.1334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.7811"
                                 y3="0.0650"
                                 z3="1.3953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.3659"
                                 y3="-0.9691"
                                 z3="0.0222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.4552"
                                 y3="1.2096"
                                 z3="1.2463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.9506"
                                 y3="1.8709"
                                 z3="-0.3172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.1812"
                                 y3="-0.0787"
                                 z3="-1.3424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.7277"
                                 y3="0.9231"
                                 z3="0.0076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.9599"
                                 y3="-0.4262"
                                 z3="-1.3093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.5428"
                                 y3="-1.1195"
                                 z3="0.2654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.0184"
                                 y3="-1.0850"
                                 z3="1.4335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.5377"
                                 y3="-2.1105"
                                 z3="0.0797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.5613"
                                 y3="-0.1691"
                                 z3="1.2983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.0559"
                                 y3="0.4772"
                                 z3="-0.2679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.5462"
                                 y3="2.5625"
                                 z3="-0.4892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.0449"
                                 y3="3.2152"
                                 z3="-0.2572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.7910"
                                 y3="2.5002"
                                 z3="1.1287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.9987"
                                 y3="-1.9844"
                                 z3="0.2561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.9505"
                                 y3="-0.2201"
                                 z3="0.1027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.4655"
                                 y3="-1.2444"
                                 z3="-1.2631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.1735"
                                 y3="-1.6794"
                                 z3="0.1846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.6083"
                                 y3="-2.4889"
                                 z3="0.3659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.0966"
                                 y3="-1.8423"
                                 z3="-1.2130">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a29" 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/c1-4-6-8-10(3)9-7-5-2/h4-9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,8,6,7,4,5,2,3,1/E:(1,2)(4,5)(6,7)(8,9)/rA:31NCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s1;s6;s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0671747 0.4767370 0.4012020</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
                            size="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>
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                             dataType="xsd:double"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">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">1.15939 0.83083 0.83455 0.74600 0.90688 0.90356 1.21458 0.03794 0.01988 0.37509 1.17427 0.81415 0.73278 0.61392 0.87800 0.87825 0.90470 0.06480 0.11741 0.17777 1.17431 0.81413 0.73483 0.60567 0.81312 0.91358 0.92195 0.04559 0.14659 0.21061 1.17425 0.81419 0.72540 0.60430 0.87475 0.89503 0.91056 0.07004 0.14752 0.18163 1.17425 0.81420 0.72684 0.59790 0.87562 0.88553 0.92032 0.08307 0.10996 0.18384 1.17425 0.81426 0.72472 0.59097 0.87181 0.89601 0.90873 0.05740 0.15560 0.16843 1.17425 0.81426 0.72433 0.59389 0.87568 0.88486 0.91566 0.09985 0.10195 0.18241 1.17424 0.81428 0.73490 0.68469 0.93591 0.83566 0.93224 0.21304 0.12548 0.21568 1.17422 0.81433 0.72693 0.66907 0.88240 0.92260 0.91754 0.14501 0.22802 0.21912 1.17422 0.81433 0.72687 0.66959 0.91649 0.88537 0.92066 0.21501 0.15236 0.22340 0.52037 0.30705 0.52374 0.25919 0.52106 0.30524 0.52077 0.26193 0.51593 0.27117 0.52205 0.27570 0.51596 0.26990 0.52250 0.27605 0.51937 0.28547 0.51977 0.28437 0.51930 0.28475 0.51982 0.28294 0.51899 0.24208 0.51715 0.26065 0.51797 0.29073 0.51630 0.26623 0.51563 0.27475 0.51552 0.27143 0.51622 0.26554 0.51569 0.27599 0.51545 0.27199</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0713 0.0886 0.9043</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.9114</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-66.1282 -64.7629 -67.4706</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.2642 -0.3517 0.7329</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.0076 1.3576 -1.3500 0.2642 -0.3517 0.7329</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">7.9206 11.8689 -2.3546 -1.6523 7.9376 -1.0200 0.9875 -0.6249 -1.5514 -1.1274</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3145.2158 -721.9976 -149.9760 10.9654 -11.3822 20.8387 -14.4529 -2.0057 0.9571 -642.2733 -536.4723 -151.6950 -8.9755 -1.6070 2.9774</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="-0.016285"
                                 y3="1.082881"
                                 z3="-0.168785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.931689"
                                 y3="0.109753"
                                 z3="0.48148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.387756"
                                 y3="0.948426"
                                 z3="0.304609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.31329"
                                 y3="0.004895"
                                 z3="-0.197853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.099948"
                                 y3="-0.322786"
                                 z3="-0.204239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.161791"
                                 y3="-1.152016"
                                 z3="0.379185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.592337"
                                 y3="-0.356905"
                                 z3="0.19945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.497399"
                                 y3="2.475756"
                                 z3="-0.037872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.563109"
                                 y3="-1.241524"
                                 z3="-0.263018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.312808"
                                 y3="-1.634949"
                                 z3="-0.281696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.073829"
                                 y3="0.353794"
                                 z3="1.569863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.45393"
                                 y3="-0.88638"
                                 z3="0.439046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.451148"
                                 y3="0.98539"
                                 z3="1.425524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.947087"
                                 y3="1.828114"
                                 z3="-0.070649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.158668"
                                 y3="-0.145401"
                                 z3="-1.284442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.879009"
                                 y3="0.950363"
                                 z3="-0.080768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.003547"
                                 y3="-0.359839"
                                 z3="-1.306853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.604803"
                                 y3="-1.232559"
                                 z3="0.189772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.265441"
                                 y3="-1.021209"
                                 z3="1.476209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.623929"
                                 y3="-2.110491"
                                 z3="0.229203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.676751"
                                 y3="-0.27752"
                                 z3="1.302959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.104703"
                                 y3="0.534797"
                                 z3="-0.216588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.484234"
                                 y3="2.587726"
                                 z3="-0.517416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.203871"
                                 y3="3.1570"
                                 z3="-0.551764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.591464"
                                 y3="2.812842"
                                 z3="1.027553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.149257"
                                 y3="-2.079346"
                                 z3="0.157476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.136078"
                                 y3="-0.310003"
                                 z3="-0.094744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.487942"
                                 y3="-1.395002"
                                 z3="-1.356014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.378273"
                                 y3="-1.635288"
                                 z3="0.013645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.84257"
                                 y3="-2.540054"
                                 z3="0.147148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.266841"
                                 y3="-1.724365"
                                 z3="-1.383423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a29" 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/c1-4-6-8-10(3)9-7-5-2/h4-9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,8,6,7,4,5,2,3,1/E:(1,2)(4,5)(6,7)(8,9)/rA:31NCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s1;s6;s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 1.485862 0.000000 1.487787 2.472747 0.000000 2.537544 1.543150 3.852332 0.000000 2.540788 3.138172 1.543414 4.425391 0.000000 3.897338 2.564348 5.011566 1.546405 5.358535 0.000000 3.902658 4.556767 2.564201 5.930024 1.546400 6.803143 0.000000 1.479428 2.460955 2.450273 3.070538 3.821744 4.520359 4.980585 0.000000 5.107381 3.945559 6.366386 2.572837 6.726356 1.544062 8.216309 5.513516 0.000000 5.112769 5.579532 3.946329 6.826514 2.573814 7.519283 1.544013 6.332096 8.884651 0.000000 2.161681 1.124427 2.830875 2.186965 3.698386 2.836329 4.914899 2.723932 4.252007 6.033177 0.000000 2.106889 1.105593 2.603151 2.158062 2.693278 2.721517 4.087790 3.396071 4.183822 4.878690 1.789149 0.000000 2.169029 2.708481 1.123314 4.215177 2.188240 5.190619 2.808862 2.856493 6.631862 4.239089 2.606771 2.847101 0.000000 2.102340 3.397788 1.107936 4.635852 2.160460 5.931624 2.748474 2.529036 7.200162 4.199284 3.740432 3.659666 1.787365 0.000000 2.709829 2.165425 4.037160 1.107778 4.397057 2.187964 5.943124 3.344281 2.833043 6.715970 3.094048 2.534875 4.653319 4.714369 0.000000 2.867140 2.194266 4.284133 1.107996 5.140638 2.170603 6.608009 2.828556 2.770158 7.645027 2.517767 3.086233 4.584801 4.905278 1.780006 0.000000 2.730634 3.469043 2.165079 4.471912 1.107440 5.490991 2.189340 3.988188 6.707304 2.830113 4.272588 3.060164 3.095265 2.513668 4.167795 5.201852 0.000000 2.849168 2.884560 2.194765 4.127105 1.108197 4.771035 2.171902 4.268802 6.184516 2.778037 3.405325 2.102465 2.543617 3.090744 4.185562 4.994287 1.777787 0.000000 4.205974 2.777582 5.186940 2.182193 5.665607 1.109647 7.007178 4.709911 2.181144 7.803638 2.588932 2.999747 5.125936 6.138556 3.100513 2.541772 5.995422 5.041713 0.000000 4.141959 2.802999 5.045421 2.180306 5.069396 1.109263 6.458940 5.062323 2.181239 6.971763 3.205133 2.500275 5.255655 6.041251 2.523721 3.087066 5.180520 4.319084 1.775696 0.000000 4.201814 4.697076 2.781932 6.181649 2.181743 6.955843 1.109577 5.177053 8.442563 2.181356 4.799771 4.263752 2.561888 3.051595 6.384685 6.811782 3.101210 2.538553 6.984062 6.649158 0.000000 4.157551 5.102275 2.797238 6.439859 2.180515 7.483463 1.109387 4.997860 8.848075 2.180676 5.481001 4.819828 3.152923 2.519777 6.390054 6.997383 2.530594 3.088394 7.720476 7.243671 1.775395 0.000000 2.130957 2.728269 3.407544 2.731386 4.627691 4.195684 5.912388 1.102880 4.920096 7.175810 3.084740 3.747768 3.867682 3.542679 2.917735 2.194770 4.634217 4.963552 4.491286 4.891788 6.177311 5.961647 0.000000 2.120639 3.412155 2.648161 4.049335 3.978039 5.546347 4.938983 1.104517 6.492649 6.318155 3.740559 4.214657 3.190808 2.244150 4.126047 3.820371 4.022083 4.666981 5.797088 6.029330 5.224636 4.712195 1.781840 0.000000 2.180555 2.778604 2.813539 3.514381 4.311981 4.769388 5.313873 1.121430 5.820431 6.748990 2.563922 3.748267 2.769518 2.935980 4.068495 3.151201 4.716931 4.678754 4.695892 5.385860 5.276727 5.365758 1.798512 1.801456 0.000000 6.037676 4.762879 7.205663 3.537376 7.467751 2.204341 8.909772 6.513593 1.105591 9.482670 4.952183 4.852684 7.386873 8.104220 3.842251 3.793405 7.500905 6.807012 2.531298 2.526538 9.080590 9.623380 5.972389 7.521856 6.742701 0.000000 5.306401 4.264401 6.656090 2.842169 7.236866 2.198046 8.733498 5.411195 1.106499 9.543159 4.439978 4.747594 6.883371 7.398875 3.210522 2.585165 7.241957 6.809665 2.544207 3.107667 8.923037 9.280117 4.680967 6.383106 5.627187 1.787278 0.000000 5.248346 4.276401 6.540118 2.833753 6.773221 2.197415 8.293855 5.713553 1.106275 8.869326 4.824439 4.444568 6.976819 7.310967 2.644266 3.116994 6.573691 6.287876 3.107364 2.549389 8.659163 8.880088 5.058422 6.586399 6.210466 1.787825 1.785526 0.000000 6.043425 6.563510 4.762822 7.867342 3.538015 8.561534 2.204167 7.171252 9.953023 1.105641 6.928772 5.895458 4.927846 4.875992 7.791679 8.653161 3.841778 3.798985 8.788059 8.019197 2.530028 2.526709 8.075264 7.075320 7.513430 10.537872 10.598099 9.963729 0.000000 5.302474 5.470539 4.268536 6.670112 2.841914 7.144337 2.198065 6.635352 8.515271 1.106456 5.879579 4.612998 4.447684 4.766674 6.618056 7.577240 3.201478 2.592095 7.388986 6.481270 2.546066 3.107367 7.423652 6.795956 7.006373 9.003627 9.254607 8.542135 1.787402 0.000000 5.263188 5.819498 4.275792 6.906087 2.837309 7.656300 2.197814 6.492265 8.913835 1.106305 6.446968 5.129258 4.812596 4.441254 6.617407 7.740429 2.643916 3.131016 8.087472 7.087479 3.107766 2.547863 7.240094 6.405240 7.071222 9.547946 9.595624 8.761019 1.787460 1.785497 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9887495 0.4425539 0.3763040</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="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= 4885 LenP2D= 16253.</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= 3.40D-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= 140 140 140 140 140 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">-409.377848326821</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.482732394889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.104884068069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.692452053921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.209719659032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.692027741157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000424312764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.693775864557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001748123400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.693819942469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044077912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.693823195754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003253285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.693733418817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000089776937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.693733538163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000119346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.693733537276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.693733540343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.693733540369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.693733540377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-409.693733540</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.080936331190e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.073333027969e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.940077917572e+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=   939524096 MDV=   887896508</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   887896508 LenY=   887875903</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">2.80431849e-02 3.48456749e-02 3.55760523e-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">0.003953861 0.006043694 -0.005096293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018914197 -0.002633990 -0.017908486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002230031 -0.009909750 -0.012944406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005773207 -0.004781237 0.009939844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013618042 0.002909447 0.007757783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000244978 0.000738707 -0.003294510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000416224 0.000641794 -0.004211187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001384901 0.009802460 -0.012084461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004548406 -0.004374139 0.001145471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006036436 -0.001693159 0.000711874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000931877 0.000869474 0.016088141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007900984 -0.003230186 -0.001219580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002749845 0.001137512 0.015717413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002024575 0.005552497 -0.002957301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002561016 0.000753118 -0.005803224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002709667 0.007053544 0.000279202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002509151 0.000290823 -0.005969917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006478961 -0.004368899 0.001908587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001657550 -0.000008315 0.008109147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004410708 -0.007245519 -0.000523119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000047895 0.002949522 0.007623184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004390918 0.006924107 -0.002164547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006252197 -0.001537310 -0.000728121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006489535 0.002212977 -0.001025899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003948835 0.002214449 0.014452687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006282840 -0.004984369 0.001515303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004110792 0.006164538 0.001030085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001193208 -0.000134706 -0.007240129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007500404 -0.002811157 0.001194818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003290269 -0.006274702 0.002673615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000088553 -0.002271224 -0.006975975</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.018914197</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006212429</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-409.704998448979</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.705009336920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010887942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.705009336203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.705009349672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.705009350238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.705009350363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.705009350370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-409.705009350</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">7</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.073702521164e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.046991269123e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.812976925505e+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=   939524096 MDV=   887896508</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   887896508 LenY=   887875903</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"/>
                  </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">-13.978245 -9.907917 -9.906305 -9.901068 -9.887014 -9.886890 -9.881028 -9.880871 -9.877512 -9.877424 -0.824779 -0.711844 -0.702984 -0.648095 -0.639364 -0.592361 -0.561764 -0.519624 -0.511383 -0.497110 -0.421655 -0.417393 -0.405739 -0.394452 -0.385460 -0.363078 -0.359102 -0.350317 -0.344287 -0.331465 -0.327955 -0.313788 -0.303945 -0.295901 -0.286710 -0.285059 -0.277583 -0.274801 -0.271321 -0.266163 -0.151930 0.080151 0.085383 0.095372 0.100453 0.103693 0.110825 0.120703 0.129096 0.142003 0.151393 0.152646 0.159133 0.163273 0.165076 0.167151 0.175530 0.183288 0.183798 0.185256 0.190367 0.196565 0.202901 0.204140 0.219068 0.223086 0.234318 0.243681 0.250543 0.257193 0.259478 0.265260 0.275523 0.281863 0.283334 0.302735 0.309292 0.321794 0.325934 0.328263 0.343446 0.349796 0.362346 0.380367 0.388533 0.396631 0.408253 0.415120 0.431626 0.441747 0.464252 0.488539 0.492053 0.506171 0.515318 0.529207 0.581635 0.617888 0.692214 0.802560 0.838529 0.860211 0.867240 0.889400 0.903217 0.931591 0.951515 0.981608 0.988635 1.010170 1.016603 1.026484 1.031736 1.065963 1.075177 1.084872 1.087251 1.102916 1.114586 1.117118 1.134204 1.148708 1.160586 1.190434 1.196074 1.256086 1.270387 1.293842 1.308691 1.395759 1.484505 1.570177 22.490344 22.529800 22.577419 22.609685 22.613830 22.654005 22.660752 22.679222 22.683075 31.559745</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.073702521164D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1223S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-25T02:40:27.000+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">
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                        <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">-0.028685 -0.356055 -0.380377 -0.397660 -0.371545 -0.362186 -0.367130 -0.666115 -0.699244 -0.698305 0.172577 0.217071 0.173702 0.217300 0.212904 0.202255 0.214142 0.201454 0.195158 0.195861 0.195949 0.197235 0.238929 0.222196 0.191304 0.217474 0.209620 0.213049 0.218240 0.208315 0.212566</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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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                           <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">1.15942 0.83087 0.83142 0.75922 0.89230 0.90508 1.20415 0.05669 0.05045 0.39326 1.17435 0.81417 0.73115 0.62998 0.86235 0.87861 0.88171 0.06094 0.13126 0.16395 1.17437 0.81417 0.73259 0.62417 0.80001 0.91035 0.90657 0.04191 0.13611 0.20321 1.17430 0.81422 0.72569 0.61020 0.86852 0.88624 0.90226 0.07108 0.15376 0.17668 1.17431 0.81422 0.72669 0.60410 0.86200 0.88117 0.91242 0.07815 0.11507 0.18826 1.17431 0.81429 0.72372 0.60909 0.86399 0.88661 0.89868 0.06668 0.14987 0.15817 1.17431 0.81430 0.72367 0.60903 0.86138 0.88057 0.90746 0.08931 0.11348 0.16909 1.17429 0.81431 0.73366 0.69253 0.93639 0.80901 0.92951 0.21987 0.10939 0.21720 1.17426 0.81436 0.72515 0.68425 0.87507 0.91613 0.90751 0.15302 0.22861 0.21511 1.17426 0.81436 0.72511 0.68470 0.90690 0.88000 0.91177 0.20959 0.16371 0.22338 0.51024 0.32490 0.51827 0.27802 0.51113 0.31937 0.51606 0.28739 0.51123 0.28056 0.51572 0.29081 0.51150 0.28076 0.51565 0.29501 0.51382 0.29542 0.51409 0.29243 0.51382 0.29503 0.51405 0.29359 0.51541 0.25361 0.51401 0.26524 0.50863 0.30923 0.51143 0.27376 0.51087 0.28065 0.51089 0.27706 0.51141 0.27391 0.51091 0.28040 0.51083 0.27733</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">-0.082858 -0.328476 -0.343458 -0.382953 -0.356380 -0.345416 -0.342599 -0.636156 -0.693485 -0.693786 0.164855 0.203717 0.169505 0.196557 0.208205 0.193471 0.207735 0.189341 0.190752 0.193479 0.191151 0.192361 0.230983 0.220749 0.182144 0.214813 0.208485 0.212058 0.214672 0.208694 0.211839</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.96023832e-02 6.70330195e-02 3.02754476e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0498 0.1704 0.7695</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.7897</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-65.4120 -64.7419 -67.6805</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.3030 -0.3413 0.1636</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.5328 1.2029 -1.7357 0.3030 -0.3413 0.1636</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">7.0483 11.4025 -6.0273 -0.4790 7.1466 -1.5915 1.5282 0.6772 -2.9805 -1.1953</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3347.5490 -744.5527 -165.3143 3.1722 -1.1367 12.9860 -24.6485 6.7454 -7.4373 -679.3625 -582.2995 -157.0867 -12.6930 1.7200 1.0449</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">-409.7050094</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.545E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.196E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.3961407,0.8943164,-1.2904571,0.2252367,-0.2537778,0.1216089</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H21N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0196024 0.067033 0.3027545</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="-0.01628527"
                        y3="1.08288145"
                        z3="-0.16878498">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000000289 0.000011231 -0.000007487</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000003927 0.000005991 0.000005509</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000000964 0.000009101 -0.000000028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000002652 -0.000002257 -0.000002280</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000010808 -0.000008751 -0.000007202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000001001 -0.000000915 0.000002981</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000001809 0.000006282 0.000010402</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000005224 -0.000014912 -0.000001524</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000001857 -0.000004396 -0.000003298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000001420 0.000002245 0.000003352</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000000974 0.000003944 0.000000429</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000000452 0.000000777 -0.000002420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000002522 0.000001484 -0.000004084</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000002966 -0.000000514 -0.000001080</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000002492 -0.000006403 -0.000003206</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000003487 -0.000001663 -0.000005032</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000002969 0.000004284 0.000004778</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000003210 0.000001411 0.000011827</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000548 0.000000493 0.000002431</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001301 -0.000004715 0.000001094</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001019 0.000007438 0.000006082</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001628 0.000003004 -0.000000882</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000003826 -0.000000364 -0.000015508</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000254 -0.000001359 -0.000010316</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000006383 0.000003404 -0.000007239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000932 -0.000005465 0.000001422</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001393 -0.000002594 -0.000003694</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000001242 -0.000008922 -0.000003015</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000002734 0.000002613 0.000012371</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000246 -0.000000219 0.000009840</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000005266 -0.000000251 0.000005776</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.93168877"
                        y3="0.10975336"
                        z3="0.48148025"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.38775555"
                        y3="0.94842644"
                        z3="0.3046095"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.31329001"
                        y3="0.00489526"
                        z3="-0.1978533"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.09994808"
                        y3="-0.32278628"
                        z3="-0.20423925"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.16179065"
                        y3="-1.15201597"
                        z3="0.37918478"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.59233728"
                        y3="-0.35690488"
                        z3="0.19944956"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.49739904"
                        y3="2.47575558"
                        z3="-0.03787186"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.56310872"
                        y3="-1.24152399"
                        z3="-0.26301794"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.3128081"
                        y3="-1.63494927"
                        z3="-0.28169565"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.0738291"
                        y3="0.35379397"
                        z3="1.56986307"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.45393015"
                        y3="-0.88638035"
                        z3="0.43904562"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.45114782"
                        y3="0.98538952"
                        z3="1.42552408"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.94708702"
                        y3="1.82811438"
                        z3="-0.0706488"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.15866755"
                        y3="-0.14540129"
                        z3="-1.28444239"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.8790085"
                        y3="0.95036254"
                        z3="-0.08076813"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.00354718"
                        y3="-0.35983875"
                        z3="-1.3068529"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.60480288"
                        y3="-1.23255921"
                        z3="0.18977249"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.26544143"
                        y3="-1.02120916"
                        z3="1.47620887"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.62392857"
                        y3="-2.11049127"
                        z3="0.22920294"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.67675091"
                        y3="-0.27752014"
                        z3="1.30295872"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.10470321"
                        y3="0.53479746"
                        z3="-0.21658825"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.48423443"
                        y3="2.58772635"
                        z3="-0.51741582"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.20387114"
                        y3="3.15700006"
                        z3="-0.55176364"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.59146401"
                        y3="2.81284229"
                        z3="1.02755302"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.14925657"
                        y3="-2.07934641"
                        z3="0.15747645"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.136078"
                        y3="-0.31000329"
                        z3="-0.09474372"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.48794202"
                        y3="-1.39500174"
                        z3="-1.35601361"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.37827306"
                        y3="-1.63528839"
                        z3="0.01364528"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.84256973"
                        y3="-2.54005352"
                        z3="0.14714817"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.26684081"
                        y3="-1.72436474"
                        z3="-1.38342256"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">122.10300000000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H21N/c1-4-6-8-10(3)9-7-5-2/h4-9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,8,6,7,4,5,2,3,1/E:(1,2)(4,5)(6,7)(8,9)/rA:31NCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s1;s6;s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000018855</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Apr-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="-0.01629"
                        y3="1.08288"
                        z3="-0.16879"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.93169"
                        y3="0.10975"
                        z3="0.48148"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.38776"
                        y3="0.94843"
                        z3="0.30461"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.31329"
                        y3="0.0049"
                        z3="-0.19785"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.09995"
                        y3="-0.32279"
                        z3="-0.20424"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.16179"
                        y3="-1.15202"
                        z3="0.37919"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.59234"
                        y3="-0.35691"
                        z3="0.19945"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.4974"
                        y3="2.47576"
                        z3="-0.03787"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.56311"
                        y3="-1.24152"
                        z3="-0.26302"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.31281"
                        y3="-1.63495"
                        z3="-0.2817"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.07383"
                        y3="0.35379"
                        z3="1.56986"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.45393"
                        y3="-0.88638"
                        z3="0.43905"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.45115"
                        y3="0.98539"
                        z3="1.42552"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.94709"
                        y3="1.82811"
                        z3="-0.07065"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.15867"
                        y3="-0.1454"
                        z3="-1.28444"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.87901"
                        y3="0.95036"
                        z3="-0.08077"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.00355"
                        y3="-0.35984"
                        z3="-1.30685"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.6048"
                        y3="-1.23256"
                        z3="0.18977"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.26544"
                        y3="-1.02121"
                        z3="1.47621"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.62393"
                        y3="-2.11049"
                        z3="0.2292"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.67675"
                        y3="-0.27752"
                        z3="1.30296"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.1047"
                        y3="0.5348"
                        z3="-0.21659"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.48423"
                        y3="2.58773"
                        z3="-0.51742"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.20387"
                        y3="3.1570"
                        z3="-0.55176"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.59146"
                        y3="2.81284"
                        z3="1.02755"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.14926"
                        y3="-2.07935"
                        z3="0.15748"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.13608"
                        y3="-0.3100"
                        z3="-0.09474"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.48794"
                        y3="-1.3950"
                        z3="-1.35601"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.37827"
                        y3="-1.63529"
                        z3="0.01365"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.84257"
                        y3="-2.54005"
                        z3="0.14715"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.26684"
                        y3="-1.72437"
                        z3="-1.38342"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a29" 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/c1-4-6-8-10(3)9-7-5-2/h4-9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,8,6,7,4,5,2,3,1/E:(1,2)(4,5)(6,7)(8,9)/rA:31NCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s1;s6;s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13872.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=000018855-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000018855</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">0.000085 0.000025 0.017713 0.004885</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.242994e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">548.6183148980</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="-0.016285"
                                 y3="1.082881"
                                 z3="-0.168785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.931689"
                                 y3="0.109753"
                                 z3="0.48148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.387756"
                                 y3="0.948426"
                                 z3="0.304609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.31329"
                                 y3="0.004895"
                                 z3="-0.197853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.099948"
                                 y3="-0.322786"
                                 z3="-0.204239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.161791"
                                 y3="-1.152016"
                                 z3="0.379185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.592337"
                                 y3="-0.356905"
                                 z3="0.19945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.497399"
                                 y3="2.475756"
                                 z3="-0.037872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.563109"
                                 y3="-1.241524"
                                 z3="-0.263018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.312808"
                                 y3="-1.634949"
                                 z3="-0.281696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.073829"
                                 y3="0.353794"
                                 z3="1.569863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.45393"
                                 y3="-0.88638"
                                 z3="0.439046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.451148"
                                 y3="0.98539"
                                 z3="1.425524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.947087"
                                 y3="1.828114"
                                 z3="-0.070649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.158668"
                                 y3="-0.145401"
                                 z3="-1.284442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.879009"
                                 y3="0.950363"
                                 z3="-0.080768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.003547"
                                 y3="-0.359839"
                                 z3="-1.306853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.604803"
                                 y3="-1.232559"
                                 z3="0.189772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.265441"
                                 y3="-1.021209"
                                 z3="1.476209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.623929"
                                 y3="-2.110491"
                                 z3="0.229203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.676751"
                                 y3="-0.27752"
                                 z3="1.302959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.104703"
                                 y3="0.534797"
                                 z3="-0.216588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.484234"
                                 y3="2.587726"
                                 z3="-0.517416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.203871"
                                 y3="3.1570"
                                 z3="-0.551764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.591464"
                                 y3="2.812842"
                                 z3="1.027553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.149257"
                                 y3="-2.079346"
                                 z3="0.157476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.136078"
                                 y3="-0.310003"
                                 z3="-0.094744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.487942"
                                 y3="-1.395002"
                                 z3="-1.356014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.378273"
                                 y3="-1.635288"
                                 z3="0.013645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.84257"
                                 y3="-2.540054"
                                 z3="0.147148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.266841"
                                 y3="-1.724365"
                                 z3="-1.383423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a29" 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/c1-4-6-8-10(3)9-7-5-2/h4-9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,8,6,7,4,5,2,3,1/E:(1,2)(4,5)(6,7)(8,9)/rA:31NCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s1;s6;s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 1.485862 0.000000 1.487787 2.472748 0.000000 2.537544 1.543149 3.852332 0.000000 2.540787 3.138172 1.543413 4.425391 0.000000 3.897338 2.564348 5.011566 1.546405 5.358536 0.000000 3.902657 4.556767 2.564201 5.930024 1.546400 6.803143 0.000000 1.479429 2.460956 2.450273 3.070539 3.821744 4.520360 4.980585 0.000000 5.107382 3.945559 6.366386 2.572837 6.726356 1.544062 8.216309 5.513516 0.000000 5.112768 5.579531 3.946329 6.826514 2.573814 7.519283 1.544013 6.332096 8.884652 0.000000 2.161681 1.124428 2.830875 2.186965 3.698386 2.836329 4.914899 2.723932 4.252007 6.033177 0.000000 2.106889 1.105593 2.603151 2.158062 2.693278 2.721517 4.087790 3.396071 4.183823 4.878690 1.789149 0.000000 2.169029 2.708481 1.123314 4.215177 2.188240 5.190620 2.808862 2.856493 6.631863 4.239089 2.606771 2.847101 0.000000 2.102340 3.397788 1.107935 4.635852 2.160459 5.931624 2.748474 2.529037 7.200162 4.199284 3.740432 3.659665 1.787365 0.000000 2.709829 2.165424 4.037160 1.107778 4.397057 2.187964 5.943124 3.344281 2.833042 6.715970 3.094047 2.534875 4.653319 4.714369 0.000000 2.867141 2.194266 4.284134 1.107997 5.140639 2.170604 6.608010 2.828556 2.770158 7.645027 2.517767 3.086234 4.584801 4.905278 1.780006 0.000000 2.730634 3.469043 2.165079 4.471912 1.107440 5.490991 2.189340 3.988188 6.707304 2.830113 4.272588 3.060164 3.095266 2.513668 4.167796 5.201852 0.000000 2.849167 2.884560 2.194765 4.127105 1.108197 4.771036 2.171901 4.268803 6.184516 2.778037 3.405325 2.102465 2.543618 3.090744 4.185562 4.994288 1.777786 0.000000 4.205974 2.777582 5.186940 2.182193 5.665607 1.109647 7.007177 4.709911 2.181145 7.803638 2.588932 2.999747 5.125936 6.138555 3.100513 2.541772 5.995421 5.041713 0.000000 4.141959 2.802999 5.045421 2.180305 5.069396 1.109263 6.458940 5.062324 2.181239 6.971763 3.205133 2.500275 5.255656 6.041251 2.523721 3.087066 5.180520 4.319085 1.775696 0.000000 4.201813 4.697076 2.781932 6.181649 2.181743 6.955843 1.109576 5.177054 8.442564 2.181356 4.799771 4.263752 2.561888 3.051595 6.384686 6.811783 3.101211 2.538553 6.984062 6.649158 0.000000 4.157550 5.102275 2.797237 6.439859 2.180515 7.483463 1.109387 4.997860 8.848075 2.180675 5.481000 4.819827 3.152922 2.519777 6.390055 6.997383 2.530594 3.088394 7.720475 7.243671 1.775394 0.000000 2.130957 2.728269 3.407544 2.731386 4.627691 4.195684 5.912387 1.102879 4.920096 7.175810 3.084740 3.747767 3.867682 3.542679 2.917734 2.194770 4.634217 4.963551 4.491286 4.891788 6.177311 5.961647 0.000000 2.120639 3.412155 2.648161 4.049336 3.978039 5.546347 4.938983 1.104517 6.492649 6.318154 3.740559 4.214656 3.190808 2.244151 4.126047 3.820371 4.022083 4.666981 5.797088 6.029330 5.224636 4.712195 1.781839 0.000000 2.180555 2.778604 2.813540 3.514381 4.311980 4.769388 5.313873 1.121430 5.820431 6.748990 2.563921 3.748266 2.769517 2.935980 4.068495 3.151201 4.716931 4.678754 4.695891 5.385860 5.276727 5.365758 1.798512 1.801456 0.000000 6.037676 4.762879 7.205664 3.537376 7.467752 2.204340 8.909772 6.513593 1.105591 9.482670 4.952183 4.852684 7.386873 8.104220 3.842251 3.793405 7.500905 6.807012 2.531299 2.526538 9.080591 9.623380 5.972389 7.521856 6.742701 0.000000 5.306401 4.264401 6.656090 2.842169 7.236866 2.198045 8.733497 5.411195 1.106499 9.543159 4.439979 4.747594 6.883372 7.398875 3.210521 2.585165 7.241957 6.809665 2.544207 3.107667 8.923037 9.280117 4.680967 6.383105 5.627186 1.787278 0.000000 5.248346 4.276401 6.540119 2.833754 6.773221 2.197415 8.293854 5.713554 1.106276 8.869325 4.824439 4.444569 6.976819 7.310967 2.644266 3.116995 6.573691 6.287876 3.107365 2.549389 8.659164 8.880088 5.058422 6.586399 6.210466 1.787824 1.785527 0.000000 6.043424 6.563510 4.762821 7.867342 3.538015 8.561534 2.204167 7.171252 9.953023 1.105641 6.928772 5.895458 4.927846 4.875992 7.791680 8.653162 3.841778 3.798985 8.788059 8.019197 2.530028 2.526709 8.075263 7.075320 7.513430 10.537873 10.598099 9.963729 0.000000 5.302474 5.470540 4.268536 6.670113 2.841915 7.144338 2.198065 6.635353 8.515272 1.106457 5.879579 4.612998 4.447685 4.766674 6.618056 7.577241 3.201478 2.592096 7.388986 6.481270 2.546067 3.107366 7.423652 6.795957 7.006373 9.003628 9.254607 8.542135 1.787403 0.000000 5.263188 5.819499 4.275792 6.906087 2.837309 7.656301 2.197815 6.492265 8.913835 1.106305 6.446968 5.129258 4.812596 4.441254 6.617408 7.740430 2.643916 3.131016 8.087472 7.087480 3.107767 2.547863 7.240094 6.405241 7.071222 9.547947 9.595624 8.761019 1.787460 1.785498 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="-0.000274"
                                 y3="1.097395"
                                 z3="-0.242031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.917165"
                                 y3="0.150722"
                                 z3="0.444196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.401723"
                                 y3="0.985479"
                                 z3="0.243142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.295353"
                                 y3="0.01494"
                                 z3="-0.236589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.118394"
                                 y3="-0.30465"
                                 z3="-0.208602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.144695"
                                 y3="-1.118304"
                                 z3="0.384497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.608904"
                                 y3="-0.319079"
                                 z3="0.203132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.484275"
                                 y3="2.493653"
                                 z3="-0.171908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.542802"
                                 y3="-1.237228"
                                 z3="-0.259927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.333734"
                                 y3="-1.614857"
                                 z3="-0.22061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.064866"
                                 y3="0.439932"
                                 z3="1.520709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.437585"
                                 y3="-0.845439"
                                 z3="0.445816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.459734"
                                 y3="1.069535"
                                 z3="1.361804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.961392"
                                 y3="1.849677"
                                 z3="-0.166067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.135332"
                                 y3="-0.18051"
                                 z3="-1.315183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.863163"
                                 y3="0.96345"
                                 z3="-0.16191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.027287"
                                 y3="-0.388087"
                                 z3="-1.30913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.622869"
                                 y3="-1.198002"
                                 z3="0.220905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.253763"
                                 y3="-0.941795"
                                 z3="1.474573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.604565"
                                 y3="-2.08124"
                                 z3="0.277366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.687951"
                                 y3="-0.193331"
                                 z3="1.302722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.121783"
                                 y3="0.555326"
                                 z3="-0.247544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.469004"
                                 y3="2.583608"
                                 z3="-0.660332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.218314"
                                 y3="3.154027"
                                 z3="-0.71064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.583944"
                                 y3="2.874951"
                                 z3="0.877989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.129571"
                                 y3="-2.057749"
                                 z3="0.192596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.118082"
                                 y3="-0.300519"
                                 z3="-0.133554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.462199"
                                 y3="-1.436271"
                                 z3="-1.34516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.397785"
                                 y3="-1.600862"
                                 z3="0.079461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.862943"
                                 y3="-2.50204"
                                 z3="0.24362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.293142"
                                 y3="-1.750483"
                                 z3="-1.317819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a29" 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/c1-4-6-8-10(3)9-7-5-2/h4-9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,8,6,7,4,5,2,3,1/E:(1,2)(4,5)(6,7)(8,9)/rA:31NCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s1;s6;s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9887496 0.4425539 0.3763040</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= 4885 LenP2D= 16253.</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= 3.40D-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= 140 140 140 140 140 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">-409.413044244550</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.508466487987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.095422243438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.704029764233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.195563276246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.703614779377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000414984856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.705019871836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001405092459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.705064818889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044947053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.705068343555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003524667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.705021127187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000047216368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.705021262814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000135627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.705021257764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000005051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.705021269558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.705021269868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.705021269890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-409.705021269901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-409.705021270</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">4.073701722453e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.046991089318e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.812975809045e+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=   939524096 MDV=   887896264</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   887896264 LenY=   887875659</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= 939523640 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=53017756.</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 1.99D+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= 4.67D+00 3.80D-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= 1.27D-02 1.08D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">92 vectors produced by pass 3 Test12= 4.31D-15 1.04D-09 XBig12= 1.40D-06 9.07D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">29 vectors produced by pass 4 Test12= 4.31D-15 1.04D-09 XBig12= 2.22D-11 3.98D-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= 8.96D-16 2.67D-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 403 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 106.73 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">127.477 -0.334 103.559 0.524 -0.298 89.148</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">163.008 0.251 157.595 -0.853 -1.603 152.280</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">PT1039.599S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-25T02:45:09.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="41">-13.97826 -9.90792 -9.90631 -9.90107 -9.88702 -9.88689 -9.88103 -9.88087 -9.87752 -9.87742 -0.82478 -0.71184 -0.70298 -0.64810 -0.63936 -0.59236 -0.56177 -0.51962 -0.51138 -0.49711 -0.42166 -0.41739 -0.40574 -0.39445 -0.38546 -0.36308 -0.35910 -0.35032 -0.34429 -0.33147 -0.32796 -0.31379 -0.30395 -0.29590 -0.28671 -0.28506 -0.27758 -0.27480 -0.27132 -0.26616 -0.15194</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="101">0.08015 0.08538 0.09537 0.10045 0.10369 0.11082 0.12070 0.12910 0.14200 0.15139 0.15265 0.15913 0.16327 0.16507 0.16715 0.17553 0.18329 0.18380 0.18526 0.19037 0.19657 0.20290 0.20414 0.21907 0.22309 0.23432 0.24368 0.25054 0.25719 0.25948 0.26525 0.27552 0.28186 0.28333 0.30273 0.30929 0.32179 0.32593 0.32826 0.34345 0.34980 0.36234 0.38037 0.38853 0.39663 0.40825 0.41512 0.43163 0.44174 0.46425 0.48854 0.49205 0.50617 0.51531 0.52921 0.58162 0.61788 0.69220 0.80254 0.83852 0.86021 0.86723 0.88939 0.90321 0.93159 0.95152 0.98161 0.98863 1.01017 1.01660 1.02648 1.03174 1.06596 1.07518 1.08487 1.08725 1.10291 1.11459 1.11712 1.13420 1.14871 1.16059 1.19043 1.19607 1.25608 1.27039 1.29384 1.30869 1.39575 1.48450 1.57017 22.49034 22.52980 22.57742 22.60968 22.61383 22.65400 22.66075 22.67922 22.68307 31.55973</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">-0.082898 -0.328402 -0.343543 -0.382944 -0.356367 -0.345404 -0.342679 -0.636103 -0.693450 -0.693753 0.164853 0.203706 0.169526 0.196567 0.208193 0.193469 0.207748 0.189341 0.190748 0.193474 0.191175 0.192382 0.230968 0.220743 0.182136 0.214806 0.208471 0.212045 0.214671 0.208689 0.211835</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">-0.082898 0.040157 0.022550 0.018718 0.040722 0.038817 0.040878 -0.002257 -0.058129 -0.058559</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.80525042e-02 7.96732570e-02 2.99766740e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.27476953e+02 -3.34263628e-01 1.03558959e+02 5.23553632e-01 -2.98299760e-01 8.91483572e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-0.4923 -0.0007 -0.0006 -0.0003 10.8310 22.5369 31.6918 51.0222 58.9933</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"
                               size="87">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="87">31.0635 50.8988 58.8076 78.4238 106.9928 118.9302 143.6947 148.8329 218.9088 226.7730 229.5984 258.8731 306.5989 330.2331 333.6592 423.8060 475.4085 509.3985 735.3413 736.7317 794.8667 798.5969 819.8826 897.3354 899.0690 929.8097 934.2491 992.4413 1024.5525 1052.4269 1070.4640 1080.0120 1089.0134 1103.2974 1105.0934 1115.9854 1149.7467 1187.3740 1211.2645 1228.3942 1238.6076 1270.2145 1273.0512 1283.2523 1286.3713 1296.4510 1303.2330 1344.0115 1345.2084 1372.6276 1374.4820 1389.3895 1390.1213 1431.0774 1459.6681 1466.0326 1468.5522 1469.8032 1472.4887 1476.1118 1476.9867 1477.0476 1480.8533 1483.3839 1489.1426 1490.3051 2809.7726 2822.4523 2846.0434 2963.0108 2963.4057 2972.1858 2972.3651 2977.7726 2978.8907 3002.2160 3005.4623 3007.0149 3023.5374 3028.7670 3045.2774 3048.9675 3069.6446 3069.8871 3071.3437 3071.5016 3085.7207</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="87">1.7796 2.2007 1.7810 2.4922 2.4403 2.3980 2.3534 1.9434 1.3085 1.1384 1.1516 2.5474 2.2261 2.5222 3.0661 2.7252 2.6562 2.9355 1.0802 1.0757 1.1726 1.1702 4.6595 1.7006 1.7267 1.2371 1.1993 2.7691 3.3040 2.3946 2.3579 2.0257 2.1115 2.0652 1.4717 2.0123 1.8005 2.2763 1.7533 1.4089 1.5475 1.3441 1.3488 1.0909 1.0994 1.2170 1.2546 1.5070 1.5166 1.4035 1.4134 1.2212 1.2223 1.1655 1.0744 1.0777 1.0720 1.0617 1.0627 1.0472 1.0455 1.0567 1.0689 1.0545 1.0824 1.0912 1.0715 1.0685 1.0599 1.0585 1.0585 1.0371 1.0374 1.0607 1.0591 1.0863 1.0989 1.0985 1.0861 1.0729 1.1033 1.1008 1.1007 1.1007 1.0994 1.0995 1.0999</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="87">0.0010 0.0034 0.0036 0.0090 0.0165 0.0200 0.0286 0.0254 0.0369 0.0345 0.0358 0.1006 0.1233 0.1621 0.2011 0.2884 0.3537 0.4488 0.3441 0.3440 0.4365 0.4397 1.8454 0.8068 0.8223 0.6301 0.6167 1.6070 2.0434 1.5627 1.5919 1.3921 1.4754 1.4811 1.0589 1.4766 1.4023 1.8909 1.5156 1.2525 1.3988 1.2777 1.2879 1.0584 1.0718 1.2052 1.2554 1.6039 1.6170 1.5580 1.5733 1.3890 1.3917 1.4064 1.3487 1.3647 1.3621 1.3513 1.3576 1.3444 1.3438 1.3583 1.3811 1.3671 1.4142 1.4279 4.9840 5.0151 5.0580 5.4754 5.4765 5.3980 5.4001 5.5416 5.5372 5.7688 5.8481 5.8525 5.8498 5.7989 6.0282 6.0292 6.1108 6.1119 6.1106 6.1117 6.1706</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="87">0.1045 0.0856 0.0136 0.3608 0.0423 0.7246 0.4359 0.5190 0.6139 0.0441 0.1199 0.2984 2.5540 2.2680 0.3680 4.2058 1.4125 4.6544 5.8721 11.3487 0.5167 0.2622 17.6569 13.2840 6.0711 5.5941 0.7172 14.2512 2.0053 22.7839 1.9456 3.9526 24.4205 2.9702 10.6911 1.0500 8.2972 11.4892 8.0246 2.3337 4.5596 2.2012 2.6227 0.9792 0.4143 15.2146 2.6120 2.1346 1.0020 16.2845 4.3889 8.4875 9.5654 3.4531 3.5389 0.7518 0.1281 5.0502 9.2919 6.5820 7.7541 15.4101 2.1149 4.1477 23.4253 15.8636 53.4366 86.5487 205.8612 24.8957 27.1138 46.1727 16.1736 42.3348 47.1391 32.8652 6.4667 3.1469 24.1503 29.7546 48.5866 40.4260 102.4569 88.0317 54.6156 61.2897 43.3969</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" 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>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="8091">0.00 0.03 0.04 -0.03 0.08 0.08 0.00 0.01 0.03 0.04 -0.05 -0.04 -0.01 0.03 -0.05 -0.01 0.04 0.07 -0.04 -0.06 0.04 0.02 0.04 -0.02 0.07 -0.10 -0.06 -0.05 -0.03 -0.07 -0.13 0.21 0.03 0.01 0.10 0.25 0.01 -0.05 0.03 0.00 0.03 0.07 0.15 -0.24 0.01 0.02 -0.05 -0.26 0.05 0.14 -0.06 -0.07 0.01 -0.16 -0.13 0.23 0.03 0.02 0.03 0.31 -0.10 -0.19 0.06 0.02 -0.02 0.17 0.01 0.03 0.00 0.02 0.01 -0.08 0.06 0.10 -0.04 0.03 -0.03 0.02 0.04 -0.08 -0.29 0.19 -0.29 -0.02 -0.07 -0.10 -0.01 -0.11 -0.07 -0.21 0.01 0.10 -0.09 0.01 -0.06 -0.02 -0.01 -0.06 -0.03 -0.01 -0.06 0.04 -0.01 -0.04 -0.04 0.06 0.01 -0.04 -0.07 0.05 0.03 0.01 -0.01 0.12 0.00 -0.07 -0.05 -0.09 0.11 0.06 0.12 0.11 -0.06 -0.02 -0.06 -0.03 -0.02 -0.06 -0.03 -0.07 -0.14 0.04 -0.02 0.00 0.13 -0.01 -0.12 -0.02 0.04 -0.01 -0.10 0.17 0.13 -0.06 0.02 -0.05 -0.19 -0.05 0.11 0.02 -0.14 0.00 0.08 -0.11 -0.22 0.15 0.02 0.11 0.34 0.02 -0.07 -0.10 0.02 -0.07 -0.02 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</module>
