<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000210425</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.93597"
                        y3="0.42263"
                        z3="-1.93818"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.32452"
                        y3="-2.12749"
                        z3="1.49337"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.17769"
                        y3="-0.84493"
                        z3="-0.19436"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.35864"
                        y3="1.27244"
                        z3="0.5298"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.75941"
                        y3="0.76546"
                        z3="-0.41309"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.62174"
                        y3="1.59141"
                        z3="-0.30737"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.74354"
                        y3="0.19862"
                        z3="1.57132"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.08427"
                        y3="2.55029"
                        z3="1.25793"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.06219"
                        y3="0.39282"
                        z3="0.30517"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.2953"
                        y3="0.38473"
                        z3="-0.90807"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.40277"
                        y3="-1.02558"
                        z3="0.99133"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.11108"
                        y3="-0.1309"
                        z3="-0.68555"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.41891"
                        y3="-0.50278"
                        z3="0.02743"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.87651"
                        y3="-2.0369"
                        z3="-0.75087"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.4671"
                        y3="-1.02247"
                        z3="-0.95372"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.39617"
                        y3="-0.11212"
                        z3="-0.98484"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.97056"
                        y3="1.54177"
                        z3="-1.17516"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.36965"
                        y3="2.13149"
                        z3="0.31312"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.3755"
                        y3="2.30256"
                        z3="-1.12596"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.15855"
                        y3="-0.12502"
                        z3="2.13881"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.42089"
                        y3="0.62813"
                        z3="2.34048"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.37797"
                        y3="3.33384"
                        z3="0.54931"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.95189"
                        y3="2.36497"
                        z3="1.90311"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.70699"
                        y3="2.96409"
                        z3="1.89178"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.86309"
                        y3="-0.37684"
                        z3="1.0779"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.46463"
                        y3="1.27164"
                        z3="0.84529"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.31203"
                        y3="0.62959"
                        z3="-1.4643"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.71577"
                        y3="-1.01404"
                        z3="-1.22439"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.22047"
                        y3="-1.27018"
                        z3="0.80159"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.81797"
                        y3="0.37736"
                        z3="0.56835"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.31959"
                        y3="-2.95846"
                        z3="-0.50289"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.88999"
                        y3="-2.11791"
                        z3="-0.32466"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.96582"
                        y3="-1.95188"
                        z3="-1.84886"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.71582"
                        y3="-0.27423"
                        z3="-1.71477"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.39679"
                        y3="-1.28624"
                        z3="-0.43697"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.11917"
                        y3="-1.91977"
                        z3="-1.47861"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
               </bondArray>
               <formula concise="C 12 H 21 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.13389999999993</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/C12H21NO2/c1-4-5-6-7-12(2)8-10(14)13(3)11(15)9-12/h4-9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,8,14,13,12,9,5,6,7,10,11,4,3,1,2/E:(8,9)(10,11)(14,15)/CRV:10.3,11.3,14.1,15.1/rA:36O1O1NCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s1s3s6;s2s3s7;s9;s12;s3;s13;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/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-32717.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=000210425.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000210425</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">10 11 10 11 14 5 6 7 8 9 16 17 10 18 19 11 20 21 22 23 24 12 25 26 13 27 28 15 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.2137 1.2134 1.4266 1.4279 1.4896 1.5479 1.5486 1.5447 1.536 1.5336 1.1086 1.1081 1.5069 1.1118 1.112 1.5065 1.1138 1.1113 1.0965 1.097 1.095 1.5349 1.1087 1.1073 1.5353 1.1069 1.1075 1.5269 1.108 1.1075 1.1049 1.1024 1.1049 1.0959 1.0959 1.0962</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="69">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">10 10 11 5 5 5 6 6 7 4 4 4 9 9 16 4 4 4 10 10 18 4 4 4 11 11 20 4 4 4 22 22 23 5 5 5 12 12 25 1 1 3 2 2 3 9 9 9 13 13 27 12 12 12 15 15 29 3 3 3 31 31 32 13 13 13 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">11 14 14 6 7 8 7 8 8 9 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 22 23 24 23 24 24 12 25 26 25 26 26 3 6 6 3 7 7 13 27 28 27 28 28 15 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">124.6936 117.6547 117.6186 109.1054 111.2851 110.669 107.7253 108.6699 109.3028 114.0712 109.6798 109.0912 109.1194 109.2952 105.2074 114.5298 110.307 110.4309 108.1074 108.5216 104.4276 114.4787 110.1043 110.4808 108.3268 108.2898 104.6738 111.4299 111.4893 112.3603 106.7952 107.3126 107.1525 111.1686 110.0331 110.1422 109.6167 109.712 106.0379 119.6729 123.3189 116.9972 119.5666 123.3957 117.0226 111.4089 110.105 110.0105 109.786 109.6855 105.6864 111.6425 109.8579 109.9548 109.6453 109.6926 105.8845 110.3095 110.221 110.3415 108.3794 109.144 108.393 111.695 111.1802 111.6162 107.4131 107.3617 107.3392</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="98">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">11 11 14 14 10 10 14 14 10 10 10 11 11 11 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 4 16 16 16 17 17 17 4 4 18 18 19 19 4 4 20 20 21 21 5 5 5 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 12 12 12 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">10 10 10 10 11 11 11 11 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="98">1 6 1 6 2 7 2 7 31 32 33 31 32 33 9 16 17 9 16 17 9 16 17 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 22 23 24 22 23 24 22 23 24 12 25 26 12 25 26 12 25 26 1 3 1 3 1 3 2 3 2 3 2 3 13 27 28 13 27 28 13 27 28 15 29 30 15 29 30 15 29 30 34 35 36 34 35 36 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="98">-176.9975 4.1706 0.8572 -177.9746 177.015 -4.351 -0.8404 177.7935 -148.9401 91.4154 -28.2663 29.0693 -90.5752 149.7431 179.0668 56.3316 -58.4139 60.3334 -62.4018 -177.1473 -61.4113 175.8535 61.108 -68.2793 169.5024 54.5824 52.6534 -69.565 175.5151 170.968 48.7496 -66.1703 66.7318 -55.5819 -170.7117 -52.8257 -175.1394 69.7308 -170.7327 66.9536 -48.1761 -56.3957 62.8218 -176.8689 63.3879 -177.3946 -57.0853 -179.299 -60.0814 60.2278 -178.6739 -57.0458 59.5031 -55.6335 65.9947 -177.4565 58.9184 -179.4534 -62.9046 151.4546 -29.76 -85.1385 93.6469 27.5678 -153.6469 -151.2427 30.1804 -27.9674 153.4557 85.0201 -93.5568 -179.875 -57.8216 58.2644 58.2542 -179.6924 -63.6063 -57.8019 64.2515 -179.6625 179.9103 -58.2283 57.9216 57.6727 179.5341 -64.316 -58.0411 63.8204 179.9702 -60.0715 179.9574 60.1334 177.9445 57.9734 -61.8505 62.068 -57.9031 -177.727</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">213</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 8778 NPrTT= 43743 LenC2= 8070 LenP2D= 26500.</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= 192 RedAO= T EigKep= 1.56D-03 NBF= 192</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</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 6 out of a maximum of 213</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="102">0.00239 0.00288 0.00300 0.00303 0.00319 0.00410 0.00503 0.00568 0.00647 0.00919 0.00948 0.01205 0.02763 0.03111 0.03167 0.03423 0.03491 0.03540 0.03659 0.04551 0.04709 0.04774 0.04807 0.04823 0.05002 0.05395 0.05420 0.05444 0.05477 0.05491 0.05562 0.06944 0.07407 0.07438 0.08308 0.08385 0.08404 0.08738 0.09030 0.09813 0.09880 0.11159 0.12124 0.12239 0.12259 0.12648 0.13476 0.15293 0.15733 0.15978 0.16000 0.16000 0.16000 0.16004 0.16016 0.16027 0.16131 0.20195 0.20934 0.21878 0.21912 0.22456 0.23704 0.24960 0.24999 0.25681 0.27150 0.27375 0.28825 0.28914 0.28953 0.29314 0.29932 0.30561 0.31335 0.31931 0.32333 0.32354 0.32420 0.32478 0.32745 0.32784 0.32815 0.32854 0.32868 0.32879 0.32930 0.33138 0.33145 0.33397 0.33417 0.33992 0.34084 0.34107 0.34130 0.34222 0.34467 0.34630 0.37235 0.40908 0.78925 0.98301</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.40325978D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00221430 0.00000273 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000219 0.00000099 0.00000099</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="203">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="203">2.38368 2.38419 2.68936 2.68873 2.80495 2.95372 2.93271 2.93274 2.92547 2.92146 2.09685 2.09745 2.88098 2.09808 2.08652 2.88039 2.08357 2.09827 2.09019 2.08674 2.09123 2.92310 2.09515 2.09397 2.92084 2.09817 2.09759 2.91799 2.09583 2.09633 2.07780 2.08602 2.07774 2.09082 2.08890 2.09052 2.16803 2.05766 2.05748 1.90614 1.95326 1.93220 1.85484 1.90386 1.91147 2.03394 1.90620 1.87920 1.89050 1.89671 1.84868 2.00331 1.91160 1.95122 1.86987 1.86024 1.86048 1.99970 1.96149 1.90510 1.86242 1.87192 1.85580 1.93443 1.94592 1.93851 1.88175 1.88254 1.87804 1.95726 1.92467 1.92321 1.89565 1.89828 1.86199 2.10051 2.13496 2.04748 2.10044 2.13604 2.04649 1.97509 1.90929 1.90808 1.90631 1.90657 1.85463 1.97033 1.90551 1.90561 1.91183 1.91182 1.85516 1.89525 1.92744 1.89456 1.89827 1.94967 1.89889 1.93719 1.94605 1.93651 1.88160 1.87846 1.88130 3.13045 0.01131 -0.01600 -3.13514 -3.14159 -0.02225 0.00486 3.12420 -2.61816 1.58506 -0.49525 0.51889 -1.56108 2.64180 3.13299 0.98450 -1.01528 1.08411 -1.06438 -3.06415 -1.05365 3.08105 1.08128 -1.17976 2.99971 0.94162 0.93024 -1.17347 3.05163 2.98954 0.88583 -1.17226 1.13898 -0.99072 -3.04510 -0.94043 -3.07012 1.15868 -2.99468 1.15881 -0.89557 -0.96701 1.12934 -3.05944 1.13091 -3.05593 -0.96153 -3.12894 -1.03260 1.06181 -3.11120 -0.99627 1.05473 -0.95460 1.16033 -3.07185 1.04624 -3.12202 -1.07102 2.66340 -0.50112 -1.49323 1.62543 0.49313 -2.67139 -2.64200 0.52233 -0.45922 2.70510 1.52376 -1.59510 -3.12400 -0.99425 1.02999 1.02764 -3.12580 -1.10156 -0.99247 1.13727 -3.12168 -3.14034 -1.00947 1.01192 1.01144 -3.14088 -1.11949 -1.01029 1.12058 -3.14121 -1.04184 -3.13996 1.04595 3.11403 1.01591 -1.08137 1.08559 -1.01253 -3.10981</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="203">-0.00021 -0.00022 -0.00006 -0.00001 0.00003 -0.00006 -0.00001 0.00007 -0.00002 0.00002 0.00004 0.00001 0.00004 -0.00003 0.00005 0.00002 0.00001 -0.00004 0.00002 0.00005 0.00002 -0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00003 0.00000 -0.00003 -0.00002 0.00003 -0.00003 -0.00003 0.00004 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 -0.00003 -0.00001 0.00005 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00006 -0.00004 -0.00002 0.00001 -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 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00003 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00004 -0.00003 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00004 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="203">-0.00019 -0.00021 -0.00015 -0.00009 0.00014 -0.00026 -0.00009 0.00023 -0.00013 -0.00002 0.00015 0.00004 0.00024 -0.00008 0.00015 0.00001 0.00003 -0.00012 0.00009 0.00017 0.00011 -0.00015 -0.00002 0.00010 -0.00005 0.00007 0.00004 -0.00006 0.00005 0.00004 -0.00001 -0.00002 -0.00002 0.00010 0.00009 0.00011 0.00008 0.00004 -0.00011 -0.00039 0.00021 -0.00016 -0.00013 0.00037 0.00011 0.00007 0.00033 -0.00027 0.00020 -0.00032 -0.00003 0.00038 0.00012 -0.00011 0.00018 -0.00016 -0.00047 -0.00004 -0.00001 -0.00018 0.00001 0.00041 -0.00019 0.00003 -0.00014 0.00006 -0.00012 0.00009 0.00009 0.00004 0.00010 -0.00021 -0.00002 0.00003 0.00007 0.00008 -0.00018 0.00010 0.00004 0.00014 -0.00017 -0.00011 0.00006 -0.00003 0.00006 0.00000 0.00003 -0.00005 0.00000 0.00003 0.00003 0.00002 -0.00003 0.00008 0.00016 0.00002 -0.00005 -0.00021 0.00000 0.00002 -0.00004 0.00000 -0.00001 0.00007 -0.00004 -0.00274 -0.00259 -0.00161 -0.00146 0.00049 0.00103 -0.00063 -0.00009 0.00098 0.00090 0.00079 0.00204 0.00196 0.00184 0.00308 0.00249 0.00250 0.00335 0.00276 0.00277 0.00318 0.00259 0.00260 -0.00098 -0.00155 -0.00099 -0.00101 -0.00159 -0.00102 -0.00076 -0.00134 -0.00077 -0.00094 -0.00092 -0.00056 -0.00050 -0.00048 -0.00013 -0.00092 -0.00090 -0.00055 -0.00125 -0.00148 -0.00142 -0.00160 -0.00183 -0.00177 -0.00149 -0.00172 -0.00166 -0.00045 -0.00038 -0.00036 0.00020 0.00027 0.00029 0.00011 0.00018 0.00019 0.00254 0.00240 0.00308 0.00293 0.00255 0.00241 0.00114 0.00059 0.00111 0.00056 0.00109 0.00054 0.00068 0.00072 0.00077 0.00054 0.00059 0.00064 0.00046 0.00050 0.00055 0.00014 0.00015 0.00013 0.00009 0.00010 0.00008 0.00002 0.00003 0.00001 -0.00025 -0.00022 -0.00015 -0.00024 -0.00021 -0.00014 -0.00024 -0.00021 -0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="203">-0.00038 -0.00040 -0.00019 -0.00011 0.00008 -0.00033 0.00004 0.00027 -0.00010 0.00006 0.00013 0.00001 0.00019 -0.00009 0.00018 -0.00005 0.00005 -0.00013 0.00003 0.00013 0.00002 -0.00012 -0.00005 0.00005 -0.00005 0.00003 0.00001 -0.00005 0.00003 0.00002 0.00000 -0.00002 -0.00002 0.00003 0.00005 0.00004 0.00014 0.00001 -0.00014 -0.00036 0.00017 -0.00019 -0.00014 0.00044 0.00010 0.00009 0.00031 -0.00024 0.00020 -0.00027 -0.00012 0.00050 0.00022 -0.00020 0.00032 -0.00019 -0.00073 0.00000 -0.00017 -0.00018 0.00001 0.00072 -0.00036 0.00013 -0.00007 0.00008 -0.00021 0.00004 0.00002 0.00017 0.00007 -0.00026 -0.00001 0.00003 0.00000 0.00023 -0.00033 0.00009 0.00017 0.00002 -0.00019 -0.00007 0.00006 0.00000 0.00006 -0.00002 -0.00003 -0.00001 0.00000 0.00004 0.00003 0.00002 -0.00010 0.00005 0.00015 -0.00001 0.00001 -0.00025 0.00006 0.00004 0.00006 0.00003 -0.00007 0.00004 -0.00010 -0.00301 -0.00273 -0.00173 -0.00145 0.00058 0.00091 -0.00070 -0.00037 0.00111 0.00098 0.00083 0.00231 0.00218 0.00203 0.00258 0.00199 0.00210 0.00289 0.00229 0.00240 0.00278 0.00218 0.00229 -0.00123 -0.00215 -0.00127 -0.00131 -0.00223 -0.00134 -0.00105 -0.00196 -0.00108 -0.00087 -0.00074 -0.00008 -0.00044 -0.00031 0.00035 -0.00093 -0.00080 -0.00014 -0.00123 -0.00146 -0.00142 -0.00152 -0.00174 -0.00171 -0.00138 -0.00161 -0.00158 -0.00003 0.00012 0.00000 0.00062 0.00077 0.00065 0.00044 0.00059 0.00048 0.00301 0.00273 0.00385 0.00357 0.00308 0.00280 0.00112 0.00078 0.00090 0.00056 0.00083 0.00049 0.00075 0.00082 0.00082 0.00055 0.00063 0.00063 0.00054 0.00062 0.00062 0.00010 0.00014 0.00005 0.00003 0.00006 -0.00002 0.00004 0.00008 -0.00001 -0.00031 -0.00028 -0.00021 -0.00033 -0.00030 -0.00023 -0.00025 -0.00022 -0.00015</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="203">2.38330 2.38379 2.68916 2.68862 2.80504 2.95340 2.93275 2.93302 2.92537 2.92152 2.09698 2.09746 2.88118 2.09799 2.08670 2.88034 2.08362 2.09814 2.09022 2.08686 2.09125 2.92298 2.09510 2.09403 2.92079 2.09820 2.09760 2.91794 2.09586 2.09635 2.07780 2.08600 2.07773 2.09085 2.08895 2.09055 2.16817 2.05767 2.05734 1.90578 1.95343 1.93200 1.85470 1.90430 1.91157 2.03403 1.90652 1.87895 1.89070 1.89644 1.84856 2.00381 1.91182 1.95102 1.87019 1.86005 1.85975 1.99969 1.96132 1.90491 1.86242 1.87264 1.85545 1.93457 1.94585 1.93860 1.88153 1.88258 1.87806 1.95743 1.92474 1.92294 1.89565 1.89830 1.86199 2.10074 2.13463 2.04758 2.10061 2.13606 2.04630 1.97502 1.90935 1.90808 1.90636 1.90655 1.85460 1.97032 1.90552 1.90565 1.91186 1.91184 1.85507 1.89530 1.92759 1.89454 1.89828 1.94942 1.89895 1.93723 1.94611 1.93653 1.88153 1.87850 1.88120 3.12744 0.00858 -0.01773 -3.13659 -3.14101 -0.02133 0.00415 3.12383 -2.61705 1.58604 -0.49442 0.52120 -1.55890 2.64383 3.13557 0.98648 -1.01318 1.08700 -1.06209 -3.06175 -1.05087 3.08323 1.08357 -1.18100 2.99756 0.94036 0.92893 -1.17570 3.05029 2.98849 0.88387 -1.17334 1.13810 -0.99146 -3.04518 -0.94088 -3.07044 1.15903 -2.99562 1.15801 -0.89571 -0.96824 1.12788 -3.06086 1.12939 -3.05768 -0.96323 -3.13032 -1.03421 1.06024 -3.11124 -0.99615 1.05473 -0.95398 1.16111 -3.07120 1.04668 -3.12142 -1.07054 2.66641 -0.49839 -1.48939 1.62900 0.49620 -2.66859 -2.64088 0.52310 -0.45832 2.70566 1.52459 -1.59461 -3.12325 -0.99343 1.03081 1.02820 -3.12517 -1.10093 -0.99193 1.13789 -3.12106 -3.14023 -1.00933 1.01198 1.01147 -3.14081 -1.11951 -1.01024 1.12066 -3.14122 -1.04215 -3.14024 1.04574 3.11370 1.01561 -1.08160 1.08534 -1.01275 -3.10995</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">0.000222 0.000028 0.007807 0.002214</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.856104e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">10 11 10 11 14 5 6 7 8 9 16 17 10 18 19 11 20 21 22 23 24 12 25 26 13 27 28 15 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.2614 1.2617 1.4231 1.4228 1.4843 1.563 1.5519 1.5519 1.5481 1.546 1.1096 1.1099 1.5246 1.1103 1.1041 1.5242 1.1026 1.1104 1.1061 1.1043 1.1066 1.5468 1.1087 1.1081 1.5456 1.1103 1.11 1.5441 1.1091 1.1093 1.0995 1.1039 1.0995 1.1064 1.1054 1.1063</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="69">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">10 10 11 5 5 5 6 6 7 4 4 4 9 9 16 4 4 4 10 10 18 4 4 4 11 11 20 4 4 4 22 22 23 5 5 5 12 12 25 1 1 3 2 2 3 9 9 9 13 13 27 12 12 12 15 15 29 3 3 3 31 31 32 13 13 13 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">11 14 14 6 7 8 7 8 8 9 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 22 23 24 23 24 24 12 25 26 25 26 26 3 6 6 3 7 7 13 27 28 27 28 28 15 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">124.2189 117.8954 117.8851 109.2137 111.9133 110.7068 106.2745 109.0829 109.5191 116.5362 109.2175 107.6702 108.3176 108.6733 105.9216 114.7813 109.5265 111.7966 107.1356 106.5836 106.5975 114.5742 112.3852 109.1541 106.7087 107.253 106.3297 110.8349 111.4927 111.0686 107.8161 107.8618 107.6037 112.1429 110.2753 110.1917 108.6129 108.7633 106.684 120.3504 122.3244 117.3121 120.3461 122.3861 117.255 113.1644 109.3942 109.3251 109.2233 109.2383 106.2623 112.8915 109.1779 109.1834 109.54 109.5393 106.2929 108.5899 110.4345 108.55 108.7627 111.708 108.7982 110.9929 111.5004 110.9536 107.8079 107.6277 107.7907</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="97">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">11 11 14 14 10 10 14 14 10 10 10 11 11 11 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 4 16 16 16 17 17 17 4 4 18 18 19 19 4 4 20 20 21 21 5 5 5 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 12 12 12 29 29 29 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">10 10 10 10 11 11 11 11 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="97">1 6 1 6 2 7 2 7 31 32 33 31 32 33 9 16 17 9 16 17 9 16 17 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 22 23 24 22 23 24 22 23 24 12 25 26 12 25 26 12 25 26 1 3 1 3 1 3 2 3 2 3 2 3 13 27 28 13 27 28 13 27 28 15 29 30 15 29 30 15 29 30 34 35 36 34 35 36 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="97">179.3617 0.6479 -0.9166 -179.6304 -180.0 -1.2746 0.2783 179.0036 -150.0093 90.817 -28.3755 29.7304 -89.4433 151.3642 179.507 56.4076 -58.1711 62.115 -60.9844 -175.563 -60.3695 176.5311 61.9525 -67.5954 171.8708 53.9511 53.299 -67.2348 174.8455 171.288 50.7542 -67.1654 65.2585 -56.7639 -174.4713 -53.8828 -175.9052 66.3874 -171.5826 66.395 -51.3124 -55.4055 64.7062 -175.2931 64.7963 -175.0921 -55.0914 -179.275 -59.1634 60.8373 -178.2587 -57.0821 60.4315 -54.6944 66.4822 -176.0042 59.945 -178.8784 -61.3648 152.6015 -28.712 -85.556 93.1305 28.2541 -153.0594 -151.3756 29.927 -26.3115 154.9911 87.3052 -91.3922 -178.9918 -56.9666 59.0138 58.8796 -179.0952 -63.1148 -56.8645 65.1607 -178.8589 -179.9281 -57.8382 57.979 57.9511 -179.959 -64.1418 -57.8852 64.2047 -179.9781 -59.693 -179.9064 59.9285 178.4208 58.2074 -61.9577 62.1997 -58.0138</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="O"
                                 id="a1"
                                 x3="2.935973"
                                 y3="0.422631"
                                 z3="-1.938176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.324521"
                                 y3="-2.127487"
                                 z3="1.493373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.177691"
                                 y3="-0.844931"
                                 z3="-0.194357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.358635"
                                 y3="1.272441"
                                 z3="0.529796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.759407"
                                 y3="0.765457"
                                 z3="-0.413087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.621744"
                                 y3="1.591408"
                                 z3="-0.307368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.743543"
                                 y3="0.198623"
                                 z3="1.571316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.084268"
                                 y3="2.550289"
                                 z3="1.257934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.062188"
                                 y3="0.392815"
                                 z3="0.305167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.2953"
                                 y3="0.384725"
                                 z3="-0.90807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.402774"
                                 y3="-1.025576"
                                 z3="0.991328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.111083"
                                 y3="-0.130899"
                                 z3="-0.685547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.418906"
                                 y3="-0.502783"
                                 z3="0.027429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.876509"
                                 y3="-2.036903"
                                 z3="-0.750869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.467095"
                                 y3="-1.022474"
                                 z3="-0.95372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.396166"
                                 y3="-0.112117"
                                 z3="-0.984842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.970555"
                                 y3="1.541768"
                                 z3="-1.175159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.36965"
                                 y3="2.131488"
                                 z3="0.313124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.375496"
                                 y3="2.302556"
                                 z3="-1.12596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.158545"
                                 y3="-0.125022"
                                 z3="2.138812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.42089"
                                 y3="0.628134"
                                 z3="2.340484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.377969"
                                 y3="3.333835"
                                 z3="0.549309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.951894"
                                 y3="2.364971"
                                 z3="1.903108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.706985"
                                 y3="2.964094"
                                 z3="1.891777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.863093"
                                 y3="-0.376841"
                                 z3="1.077898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.464627"
                                 y3="1.27164"
                                 z3="0.845292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.312028"
                                 y3="0.629594"
                                 z3="-1.464295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.715765"
                                 y3="-1.014039"
                                 z3="-1.224385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.220467"
                                 y3="-1.270175"
                                 z3="0.801594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.817973"
                                 y3="0.377355"
                                 z3="0.568347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.319592"
                                 y3="-2.958456"
                                 z3="-0.502894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.889988"
                                 y3="-2.117906"
                                 z3="-0.32466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.965824"
                                 y3="-1.951879"
                                 z3="-1.848855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.715821"
                                 y3="-0.274228"
                                 z3="-1.714768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.396794"
                                 y3="-1.286237"
                                 z3="-0.436969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.119169"
                                 y3="-1.919772"
                                 z3="-1.478605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 21 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.13389999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H21NO2/c1-4-5-6-7-12(2)8-10(14)13(3)11(15)9-12/h4-9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,8,14,13,12,9,5,6,7,10,11,4,3,1,2/E:(8,9)(10,11)(14,15)/CRV:10.3,11.3,14.1,15.1/rA:36O1O1NCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s1s3s6;s2s3s7;s9;s12;s3;s13;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 4.568961 0.000000 2.285303 2.285012 0.000000 3.668206 3.663458 2.883856 0.000000 4.012388 4.043077 3.356745 1.547927 0.000000 2.398494 4.142607 2.501519 1.548557 2.522549 0.000000 4.144088 2.398833 2.502676 1.544669 2.553040 2.498107 0.000000 4.885069 4.890982 4.330488 1.535983 2.536484 2.506013 2.512730 0.000000 5.478603 4.385608 4.445010 2.585456 1.533620 3.922140 3.084310 3.078088 0.000000 1.213679 3.608400 1.426630 2.570247 3.117884 1.506852 2.930860 3.878606 4.523241 0.000000 3.609709 1.213417 1.427928 2.565954 3.139300 2.929704 1.506531 3.881905 3.806391 2.528491 0.000000 6.200190 5.329976 5.359313 3.935145 2.531416 5.050645 4.478857 4.486368 1.534917 5.435473 4.897679 0.000000 7.669044 6.146187 6.609187 5.121395 3.898002 6.402123 5.433823 5.442837 2.536406 6.836914 5.924050 1.535263 0.000000 2.731765 2.730109 1.489580 4.351040 4.602956 3.864682 3.865186 5.817544 5.604415 2.495355 2.495982 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-95.7450 -93.4562 -99.5590</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.9969 5.7332 8.4313</array>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">39.3190 10.9919 12.0274 19.3836 -11.7289 27.1766 -4.4730 5.5039 -18.2836 18.6669</array>
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                  </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>
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                                 z3="-1.982701">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.404991"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="2.182834"
                                 y3="-0.852747"
                                 z3="-0.209829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="0.382394"
                                 y3="1.296146"
                                 z3="0.56316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 z3="-0.362981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="1.636438"
                                 y3="1.603746"
                                 z3="-0.297779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="0.820818"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="-4.485069"
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                           <atom elementType="C"
                                 id="a14"
                                 x3="2.837289"
                                 y3="-2.051451"
                                 z3="-0.791203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="1.402716"
                                 y3="2.286806"
                                 z3="-1.133198">
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                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.019127"
                                 y3="-0.11332"
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                                 id="a21"
                                 x3="1.55883"
                                 y3="0.688021"
                                 z3="2.300515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.388663"
                                 y3="3.356118"
                                 z3="0.570307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.896831"
                                 y3="2.394083"
                                 z3="1.986796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.773255"
                                 y3="3.013629"
                                 z3="1.886193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.918371"
                                 y3="-0.368262"
                                 z3="1.112293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.520539"
                                 y3="1.282018"
                                 z3="0.835792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.306774"
                                 y3="0.593513"
                                 z3="-1.475928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.722988"
                                 y3="-1.056731"
                                 z3="-1.17427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.312135"
                                 y3="-1.259125"
                                 z3="0.788558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.895785"
                                 y3="0.389845"
                                 z3="0.486521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.257993"
                                 y3="-2.940883"
                                 z3="-0.504365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.864956"
                                 y3="-2.156351"
                                 z3="-0.402049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.882547"
                                 y3="-1.930313"
                                 z3="-1.883067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.731789"
                                 y3="-0.323052"
                                 z3="-1.813199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.476331"
                                 y3="-1.307873"
                                 z3="-0.520946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.1466"
                                 y3="-1.982092"
                                 z3="-1.505939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 21 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.13389999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H21NO2/c1-4-5-6-7-12(2)8-10(14)13(3)11(15)9-12/h4-9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,8,14,13,12,9,5,6,7,10,11,4,3,1,2/E:(8,9)(10,11)(14,15)/CRV:10.3,11.3,14.1,15.1/rA:36O1O1NCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s1s3s6;s2s3s7;s9;s12;s3;s13;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 4.660586 0.000000 2.330360 2.330243 0.000000 3.729365 3.723348 2.908064 0.000000 4.079377 4.108018 3.363049 1.563042 0.000000 2.443754 4.189877 2.518063 1.551922 2.539318 0.000000 4.187917 2.444415 2.516747 1.551940 2.581127 2.483323 0.000000 4.952082 4.956085 4.372917 1.548093 2.559466 2.525072 2.531915 0.000000 5.564289 4.494681 4.486083 2.644287 1.545969 3.969439 3.185699 3.142563 0.000000 1.261391 3.649059 1.423146 2.591554 3.139409 1.524552 2.926720 3.915855 4.570062 0.000000 3.648764 1.261660 1.422812 2.588307 3.163858 2.928249 1.524238 3.919031 3.888048 2.515380 0.000000 6.270815 5.439134 5.383074 4.000892 2.566207 5.098881 4.582337 4.566973 1.546837 5.472374 4.974797 0.000000 7.768800 6.312494 6.679531 5.224191 3.953863 6.483037 5.597202 5.559113 2.581218 6.908441 6.060355 1.545640 0.000000 2.764063 2.763479 1.484318 4.366602 4.590371 3.878915 3.877730 5.852878 5.616139 2.491014 2.490597 6.266809 7.522893 0.000000 8.674791 7.470787 7.747788 6.549651 5.140983 7.670635 6.983512 6.963293 3.959899 7.958696 7.275840 2.574903 1.544134 8.418546 0.000000 3.573773 3.678410 2.774377 2.194556 1.109606 2.737711 2.827504 3.514636 2.167833 2.749148 2.827957 2.749009 4.206152 3.769109 5.209752 0.000000 4.172533 5.144407 4.060252 2.174448 1.109924 2.728127 3.517647 2.786511 2.172722 3.476971 4.124207 2.796687 4.229972 5.242970 5.252843 1.771681 0.000000 2.909989 4.542993 3.023984 2.189282 3.503184 1.110257 2.769068 2.683109 4.809407 2.134092 3.332855 6.064286 7.375922 4.336435 8.637663 3.790806 3.705632 0.000000 2.567079 5.186632 3.364221 2.213616 2.753292 1.104138 3.472374 2.849298 4.234164 2.122325 3.933395 5.173131 6.614700 4.582078 7.691021 3.012936 2.477764 1.775423 0.000000 5.194837 2.562918 3.368993 2.219799 2.837342 3.475760 1.102578 2.858782 2.859831 3.939631 2.122579 4.259753 5.013364 4.587544 6.458238 3.173890 3.862539 3.799792 4.369902 0.000000 4.516350 2.924184 3.010843 2.184541 3.532537 2.756031 1.110358 2.690332 4.160622 3.311994 2.135446 5.620423 6.581648 4.324106 8.011370 3.854332 4.340777 2.576781 3.790893 1.771161 0.000000 5.128633 5.866699 4.993571 2.199560 2.776854 2.815211 3.504862 1.106079 3.424700 4.280117 4.765406 4.628044 5.664000 6.442226 6.955079 3.782753 2.547076 3.060774 2.693399 3.863867 3.728952 0.000000 5.875885 5.101378 4.985118 2.206495 2.861189 3.501623 2.785933 1.104253 2.859735 4.766378 4.258884 4.311404 5.031559 6.436125 6.507366 3.876442 3.228504 3.700685 3.877343 2.667729 3.006548 1.786109 0.000000 5.139961 5.201188 4.618342 2.202938 3.529358 2.739085 2.794170 1.106629 4.183043 4.137067 4.176874 5.645287 6.609345 6.089640 8.040454 4.366987 3.774552 2.425202 3.168787 3.244096 2.489426 1.788549 1.784137 0.000000 5.841278 3.793623 4.336199 2.892286 2.192526 4.302765 2.847764 3.496744 1.108705 4.743684 3.447873 2.171793 2.805992 5.391913 4.241380 2.551533 3.098007 5.042205 4.808455 2.218624 3.823419 4.062605 3.072272 4.391009 0.000000 6.228411 5.258859 5.269940 2.915742 2.190990 4.320759 3.585629 2.823833 1.108083 5.212147 4.603515 2.173296 2.792250 6.516553 4.234037 3.092305 2.520883 5.015314 4.503161 3.185744 4.374871 2.986179 2.279897 3.866639 1.778338 0.000000 6.298428 6.241006 5.816396 4.273351 2.784501 5.181114 5.163914 4.711452 2.183138 5.645613 5.616714 1.110301 2.179872 6.724149 2.801671 3.047116 2.554978 6.173975 5.016373 5.004509 6.159915 4.509372 4.586975 5.814417 3.090560 2.536977 0.000000 5.940848 5.074059 5.003883 4.265922 2.799571 5.181792 4.685673 5.144965 2.182015 5.237058 4.725815 1.109996 2.179840 5.661526 2.801268 2.520278 3.143108 6.208639 5.310590 4.448896 5.783792 5.288275 5.023476 6.177214 2.519875 3.090483 1.776262 0.000000 7.973940 5.837107 6.583809 5.349655 4.248317 6.690417 5.407864 5.756921 2.806486 7.027050 5.789245 2.178366 1.109066 7.364624 2.181731 4.421349 4.771443 7.525770 6.994734 4.671370 6.367544 6.061496 5.142568 6.732193 2.574596 3.109574 3.093689 2.533584 0.000000 8.243762 6.875449 7.220512 5.355971 4.238688 6.690189 5.827316 5.373769 2.807781 7.336607 6.536654 2.178635 1.109333 8.209320 2.181921 4.741424 4.406738 7.497567 6.774443 5.203469 6.711299 5.396290 4.717990 6.401667 3.135492 2.561202 2.533307 3.093842 1.775099 0.000000 3.757114 2.382234 2.110145 4.754986 4.783399 4.591586 4.074248 6.258226 5.545176 3.345449 2.577381 6.071982 7.184102 1.099522 8.017974 3.895859 5.557772 5.126079 5.334385 4.545254 4.639518 6.914616 6.679870 6.586002 5.164686 6.516386 6.663521 5.367399 6.904096 7.953122 0.000000 3.168132 3.153194 2.136788 4.997959 5.471961 4.372127 4.360434 6.385732 6.521854 3.019627 3.008885 7.285091 8.519346 1.103877 9.468423 4.751650 6.126356 4.574808 5.132138 5.117604 4.551101 7.030366 7.006257 6.443861 6.239981 7.357253 7.755557 6.723577 8.311881 9.166420 1.791170 0.000000 2.373114 3.762175 2.109614 4.758658 4.781028 4.068845 4.594546 6.257560 5.919992 2.571209 3.349175 6.388906 7.732603 1.099495 8.491349 3.867387 5.237851 4.635132 4.531699 5.351804 5.109820 6.683278 6.925312 6.564982 5.870350 6.848694 6.696503 5.717304 7.703994 8.455799 1.819928 1.791545 0.000000 8.736086 8.104448 8.092752 6.756635 5.292248 7.765296 7.412110 7.092840 4.282866 8.119123 7.763596 2.840867 2.198322 8.801189 1.106416 5.412793 5.168857 8.753867 7.627249 7.002085 8.431965 6.911323 6.723065 8.193567 4.806527 4.461561 2.614296 3.162183 3.108181 2.548693 8.508978 9.871668 8.763273 0.000000 9.716446 8.196388 8.676697 7.416084 6.083139 8.622317 7.755669 7.723460 4.778961 8.951883 8.095488 3.538261 2.203958 9.347163 1.105398 6.207240 6.238924 9.550094 8.681933 7.119856 8.746887 7.746182 7.150110 8.776457 4.932072 4.919000 3.817506 3.818048 2.530004 2.528905 8.885686 10.376717 9.477943 1.787213 0.000000 8.482805 7.239649 7.528341 6.752613 5.301456 7.767077 7.085648 7.389597 4.282627 7.840797 7.142811 2.842036 2.197702 8.016117 1.106254 5.134999 5.486760 8.779518 7.826620 6.613889 8.159742 7.446156 7.029271 8.456268 4.458817 4.799408 3.165376 2.615376 2.546317 3.107876 7.533288 9.080587 8.038166 1.785853 1.786888 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8113537 0.2952526 0.2738241</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= 190 190 190 190 190 MxSgAt= 36 MxSgA2= 36.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 8778 NPrTT= 43743 LenC2= 8045 LenP2D= 26364.</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= 192 RedAO= T EigKep= 1.62D-03 NBF= 192</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</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= 190 190 190 190 190 MxSgAt= 36 MxSgA2= 36.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-673.761577508687</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.661098882879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.100478625807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.075013123541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.413914240662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.156785562441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.081772438900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.192447412859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035661850419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.212368535908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019921123049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.213421493962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001052958054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.213446724157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025230195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.213451658274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004934117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.213450208520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001449754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.213452332139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002123619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.213452353345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.213452386035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.213452386541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.213452386771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.213452386794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</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">-674.213452387</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.713513897517e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.676855562805e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.277934515715e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=175378606.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      131518 IEndB=      131518 NGot=   939524096 MDV=   767739923</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   767739923 LenY=   767702618</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=  18528 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-6.67807548e-01 8.98956434e-01 4.23811478e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037058354 0.005768509 -0.059542093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006451212 -0.062814493 0.032310464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000751059 -0.002711220 -0.001651824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007973942 0.005037196 -0.000249734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001149606 -0.000720625 -0.000326325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004437580 0.012775775 0.003183730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009214327 0.007237619 0.008837604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004469820 0.001090216 0.000889054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000845062 -0.000430237 -0.002380694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027806190 -0.009431134 0.047360722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009488668 0.047581421 -0.029606028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001031786 -0.000273273 0.004863977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000684773 -0.000676243 0.000032866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001677628 -0.003183316 -0.003054603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005854432 -0.002240157 0.001105430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000092672 -0.001319999 0.000593864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000078781 0.001873210 0.000638558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000076521 -0.002834317 0.001360531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001299226 -0.005361840 0.000603627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007070025 -0.001360471 -0.002961999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001438361 0.000363803 -0.002739410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001267634 0.004012650 -0.005291332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003395440 -0.001069032 0.003639910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006555654 0.001242801 0.003690128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001995632 -0.001036169 -0.001917177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001560280 0.000203766 -0.001258815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000641760 0.002171394 -0.000403183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000715426 -0.001664836 0.000470461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001201662 -0.000529708 0.000061976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000398620 0.001547195 -0.000050999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000185155 0.004647514 0.002359080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001072748 0.000023732 0.000562774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000806876 0.003875537 0.003515355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000782696 0.005249442 -0.004359760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006132955 -0.001825559 0.002433318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002970290 -0.005219147 -0.002719453</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.062814493</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012697613</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">-674.223120420943</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.223221680684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000101259741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.223183354785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000038325899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.223226325554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042970769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.223228476560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002151006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.223228498644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.223228500344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.223228500362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.223228500430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.223228500419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</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">-674.223228500</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.707810280280e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.655194530719e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.267417487359e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=175378606.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      131518 IEndB=      131518 NGot=   939524096 MDV=   767739923</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   767739923 LenY=   767702618</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=  18528 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="192">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192</array>
                     <array dataType="xsd:string" dictRef="x:label" size="192">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="192">-18.756683 -18.756626 -14.060073 -10.020885 -10.020756 -9.937813 -9.926156 -9.920127 -9.919524 -9.902046 -9.898881 -9.895976 -9.891714 -9.891371 -9.881313 -0.978293 -0.960413 -0.864049 -0.778522 -0.724192 -0.685305 -0.677643 -0.666093 -0.626523 -0.613373 -0.587133 -0.553876 -0.517585 -0.512311 -0.472607 -0.456126 -0.448019 -0.433121 -0.421291 -0.408658 -0.397102 -0.390005 -0.379875 -0.375002 -0.373754 -0.365196 -0.363657 -0.354179 -0.347758 -0.339221 -0.336070 -0.327091 -0.317790 -0.313689 -0.311598 -0.297094 -0.291032 -0.284075 -0.278463 -0.271336 -0.240780 -0.228847 -0.212080 -0.075945 -0.018917 0.055495 0.077939 0.083406 0.087456 0.092857 0.098554 0.104466 0.111787 0.115845 0.118304 0.124845 0.131360 0.134501 0.140734 0.150017 0.153380 0.160084 0.163100 0.167782 0.172355 0.174935 0.177493 0.180094 0.189883 0.197344 0.202198 0.210319 0.218106 0.219888 0.222546 0.228379 0.233064 0.237646 0.240005 0.250024 0.256905 0.262215 0.273464 0.280011 0.293044 0.299089 0.305309 0.312363 0.317402 0.327493 0.335830 0.340583 0.355651 0.365671 0.377956 0.384796 0.386867 0.406845 0.411347 0.421287 0.426074 0.444797 0.450534 0.456301 0.466505 0.479524 0.491773 0.495708 0.501817 0.526760 0.533975 0.541267 0.554835 0.567484 0.582713 0.602041 0.642484 0.691214 0.711591 0.767131 0.778590 0.798215 0.799711 0.814217 0.826270 0.861139 0.863207 0.887422 0.891429 0.922949 0.928589 0.953976 0.962688 0.974441 0.990928 1.002123 1.020397 1.034554 1.053180 1.070063 1.082249 1.085027 1.090905 1.108245 1.122414 1.133615 1.148611 1.157127 1.172195 1.178500 1.202732 1.208539 1.229409 1.244383 1.314855 1.356570 1.392601 1.399550 1.432726 1.533677 1.668399 1.693516 22.381416 22.461112 22.502957 22.547130 22.565096 22.602910 22.633494 22.647184 22.657736 22.671539 22.677456 22.694814 31.490844 41.541663 41.545279</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="192">29.117105 29.117089 22.044823 15.957253 15.957409 15.960062 15.957113 15.954593 15.954654 15.957159 15.956096 15.957690 15.958350 15.958679 15.957691 2.381069 2.618982 2.259807 1.356696 1.333904 1.399369 1.630459 1.408782 1.491651 1.391796 1.792470 1.417635 1.216226 1.448710 1.283702 1.332649 1.130214 0.971908 1.091094 1.077586 1.292006 1.897492 1.332761 1.313248 1.222746 1.291217 1.559758 1.294733 1.224627 1.365216 1.267635 1.250552 1.580026 1.383394 1.308509 1.309082 1.147711 1.231560 1.029056 1.455855 2.079979 2.305519 2.447357 2.167351 2.112303 1.248431 1.038508 1.193873 1.082341 1.165819 1.233486 1.308559 1.492277 1.338004 1.255354 1.151596 1.210374 1.199956 1.044423 1.208242 0.932081 1.192163 1.084532 1.587345 1.295332 1.526865 1.109150 1.017077 1.406095 1.410401 1.274940 1.504143 1.401304 1.551264 1.409806 1.327934 1.357645 1.676535 1.429954 1.543848 1.602760 1.497834 1.517206 1.440384 1.417151 1.596501 1.514682 1.403027 1.677774 1.920853 1.808626 1.632006 1.438158 2.024702 2.069723 2.164022 1.728389 2.608666 1.664668 2.229489 1.938534 1.970798 1.930695 2.827505 2.246103 2.568579 2.386079 2.374739 2.086421 2.465394 2.183293 1.967615 2.060652 1.756703 2.017814 2.054722 2.200897 2.241944 2.184948 2.420663 2.553479 2.611858 2.676496 2.604987 2.476833 3.011130 2.792491 2.893687 2.848442 2.965354 3.082535 2.989537 2.932925 2.919176 2.947722 2.823612 2.701718 2.927151 2.771053 2.756133 2.578505 2.700887 2.686626 2.665236 2.707863 2.736390 2.725780 2.701337 2.733201 2.565058 2.635472 2.754462 2.679232 2.822976 2.777119 2.945477 2.924391 2.890790 3.546771 3.174363 5.173027 5.194667 57.408325 57.404246 57.412881 57.397684 57.405546 57.407354 57.397517 57.394327 57.396142 57.383862 57.381249 57.376263 80.074294 105.844764 105.843085</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.707810280280D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1411.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-10T20:15:49.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.195153 -0.194818 -0.202525 0.362598 -0.446841 -0.549980 -0.556078 -0.782008 -0.397910 0.159902 0.168328 -0.358378 -0.363916 -0.614989 -0.709657 0.218364 0.207089 0.240512 0.249328 0.247999 0.242745 0.223859 0.227665 0.215828 0.203176 0.208171 0.191860 0.196296 0.201179 0.196308 0.259204 0.243202 0.259800 0.213356 0.219951 0.215531</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="53">-9.93781 -9.92616 -9.92013 -9.91952 -9.90205 -9.89888 -9.89598 -9.89171 -9.89137 -9.88131 -0.97829 -0.96041 -0.86405 -0.77852 -0.72419 -0.68530 -0.67764 -0.66609 -0.62652 -0.61337 -0.58713 -0.55388 -0.51758 -0.51231 -0.47261 -0.45613 -0.44802 -0.43312 -0.42129 -0.40866 -0.39710 -0.39001 -0.37988 -0.37500 -0.37375 -0.36520 -0.36366 -0.35418 -0.34776 -0.33922 -0.33607 -0.32709 -0.31779 -0.31369 -0.31160 -0.29709 -0.29103 -0.28407 -0.27846 -0.27134 -0.24078 -0.22885 -0.21208</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="134">-0.07595 -0.01892 0.05549 0.07794 0.08341 0.08746 0.09286 0.09855 0.10447 0.11179 0.11585 0.11830 0.12484 0.13136 0.13450 0.14073 0.15002 0.15338 0.16008 0.16310 0.16778 0.17235 0.17493 0.17749 0.18009 0.18988 0.19734 0.20220 0.21032 0.21811 0.21989 0.22255 0.22838 0.23306 0.23765 0.24000 0.25002 0.25691 0.26221 0.27346 0.28001 0.29304 0.29909 0.30531 0.31236 0.31740 0.32749 0.33583 0.34058 0.35565 0.36567 0.37796 0.38480 0.38687 0.40685 0.41135 0.42129 0.42607 0.44480 0.45053 0.45630 0.46651 0.47952 0.49177 0.49571 0.50182 0.52676 0.53398 0.54127 0.55483 0.56748 0.58271 0.60204 0.64248 0.69121 0.71159 0.76713 0.77859 0.79822 0.79971 0.81422 0.82627 0.86114 0.86321 0.88742 0.89143 0.92295 0.92859 0.95398 0.96269 0.97444 0.99093 1.00212 1.02040 1.03455 1.05318 1.07006 1.08225 1.08503 1.09091 1.10824 1.12241 1.13361 1.14861 1.15713 1.17219 1.17850 1.20273 1.20854 1.22941 1.24438 1.31486 1.35657 1.39260 1.39955 1.43273 1.53368 1.66840 1.69352 22.38142 22.46111 22.50296 22.54713 22.56510 22.60291 22.63349 22.64718 22.65774 22.67154 22.67746 22.69481 31.49084 41.54166 41.54528</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="192">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="192">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="192">-18.75668 -18.75663 -14.06007 -10.02088 -10.02076 -9.93781 -9.92616 -9.92013 -9.91952 -9.90205 -9.89888 -9.89598 -9.89171 -9.89137 -9.88131 -0.97829 -0.96041 -0.86405 -0.77852 -0.72419 -0.68530 -0.67764 -0.66609 -0.62652 -0.61337 -0.58713 -0.55388 -0.51758 -0.51231 -0.47261 -0.45613 -0.44802 -0.43312 -0.42129 -0.40866 -0.39710 -0.39001 -0.37988 -0.37500 -0.37375 -0.36520 -0.36366 -0.35418 -0.34776 -0.33922 -0.33607 -0.32709 -0.31779 -0.31369 -0.31160 -0.29709 -0.29103 -0.28407 -0.27846 -0.27134 -0.24078 -0.22885 -0.21208 -0.07595 -0.01892 0.05549 0.07794 0.08341 0.08746 0.09286 0.09855 0.10447 0.11179 0.11585 0.11830 0.12484 0.13136 0.13450 0.14073 0.15002 0.15338 0.16008 0.16310 0.16778 0.17235 0.17493 0.17749 0.18009 0.18988 0.19734 0.20220 0.21032 0.21811 0.21989 0.22255 0.22838 0.23306 0.23765 0.24000 0.25002 0.25691 0.26221 0.27346 0.28001 0.29304 0.29909 0.30531 0.31236 0.31740 0.32749 0.33583 0.34058 0.35565 0.36567 0.37796 0.38480 0.38687 0.40685 0.41135 0.42129 0.42607 0.44480 0.45053 0.45630 0.46651 0.47952 0.49177 0.49571 0.50182 0.52676 0.53398 0.54127 0.55483 0.56748 0.58271 0.60204 0.64248 0.69121 0.71159 0.76713 0.77859 0.79822 0.79971 0.81422 0.82627 0.86114 0.86321 0.88742 0.89143 0.92295 0.92859 0.95398 0.96269 0.97444 0.99093 1.00212 1.02040 1.03455 1.05318 1.07006 1.08225 1.08503 1.09091 1.10824 1.12241 1.13361 1.14861 1.15713 1.17219 1.17850 1.20273 1.20854 1.22941 1.24438 1.31486 1.35657 1.39260 1.39955 1.43273 1.53368 1.66840 1.69352 22.38142 22.46111 22.50296 22.54713 22.56510 22.60291 22.63349 22.64718 22.65774 22.67154 22.67746 22.69481 31.49084 41.54166 41.54528</array>
                        <matrix cols="192"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="192">0.00441 0.58054 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.07136 0.08316 0.05193 0.00446 -0.00420 0.01047 -0.02714 -0.00998 0.00159 -0.00449 -0.03069 0.00630 0.00301 -0.01409 -0.00234 0.01836 -0.00699 0.01283 0.00608 -0.00859 0.01495 0.03733 0.02017 -0.00444 0.01860 0.01246 -0.02690 0.01414 -0.00872 -0.00909 0.00179 0.00705 -0.00252 0.00302 0.00334 0.00232 0.00034 0.00081 -0.00003 -0.00040 0.00103 -0.00124 -0.00030 -0.00032 -0.00058 -0.00066 0.00180 -0.01495 0.00031 0.00637 -0.00509 0.02206 -0.00991 0.00118 0.00939 0.00627 0.00871 -0.00132 0.00321 0.00665 -0.00339 -0.00423 0.00062 0.01615 0.00730 0.00914 0.00950 0.00333 0.00831 -0.00182 -0.00414 0.02928 -0.00531 -0.01376 -0.01475 -0.00706 -0.00431 -0.00375 -0.01111 -0.00164 -0.00240 -0.00604 -0.01168 -0.00970 0.01641 -0.00412 0.00265 -0.00876 -0.00338 -0.00219 0.00783 -0.00701 0.00384 0.00645 0.00224 -0.01442 -0.00084 -0.00277 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                           <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">5   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="192">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="192">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  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|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="192">1.13254 0.85915 0.97600 0.85946 1.03115 1.30967 1.03154 0.32911 0.44256 0.25815 1.13254 0.85915 0.97601 0.85914 1.10727 1.09002 1.17503 0.39344 0.25352 0.38362 1.15930 0.83090 0.83154 0.71245 1.07421 0.97630 1.01169 0.33016 0.09863 0.15547 1.17438 0.81400 0.72147 0.50893 0.85379 0.85854 0.85146 -0.04558 -0.02880 -0.04697 1.17430 0.81413 0.71994 0.66401 0.86273 0.91500 0.87718 0.05483 0.19861 0.13988 1.17425 0.81406 0.72360 0.67485 0.88456 0.87805 0.92403 0.13659 0.14946 0.17878 1.17424 0.81408 0.72252 0.67971 0.91750 0.87381 0.89909 0.23875 0.06561 0.15690 1.17425 0.81425 0.72288 0.72689 0.92029 0.87819 0.90978 0.22561 0.16723 0.22062 1.17428 0.81420 0.72199 0.63024 0.86430 0.91161 0.88312 0.07124 0.17819 0.15115 1.17460 0.81400 0.79444 0.28058 0.77550 0.86540 0.81850 0.12659 0.10315 0.08433 1.17460 0.81401 0.79461 0.27973 0.76085 0.89507 0.80353 0.14689 0.06648 0.09358 1.17431 0.81423 0.72402 0.61911 0.86554 0.90811 0.87648 0.05439 0.17419 0.13698 1.17431 0.81428 0.72411 0.60944 0.86004 0.90894 0.88088 0.07426 0.17573 0.13856 1.17423 0.81437 0.73528 0.69805 0.92297 0.82399 0.94650 0.18355 0.11870 0.18809 1.17426 0.81436 0.72492 0.68495 0.89598 0.91061 0.89303 0.19096 0.22017 0.18650 0.51467 0.27531 0.51322 0.28763 0.50613 0.25406 0.50780 0.23651 0.50892 0.23458 0.50603 0.25622 0.50998 0.26962 0.51129 0.26172 0.51076 0.28005 0.51479 0.28241 0.51545 0.28064 0.51333 0.29941 0.51322 0.29434 0.51398 0.28730 0.51419 0.29178 0.50608 0.23448 0.50910 0.24558 0.50594 0.23420 0.51092 0.27929 0.51125 0.27173 0.51083 0.27713</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.229335 -0.229733 -0.180656 0.338792 -0.420624 -0.538232 -0.542209 -0.759991 -0.400319 0.162915 0.170647 -0.347366 -0.360548 -0.605736 -0.695732 0.210025 0.199150 0.239814 0.255687 0.256495 0.237755 0.220403 0.226982 0.209187 0.202795 0.203903 0.187258 0.192447 0.198724 0.194027 0.259444 0.245323 0.259862 0.209786 0.217022 0.212040</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-7.07020511e-01 9.11648662e-01 4.09299551e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.7971 2.3172 1.0403</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1114</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-96.0979 -93.6904 -100.6744</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.6810 5.8134 9.0250</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.7230 3.1305 -3.8535 -0.6810 5.8134 9.0250</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">33.1056 10.8234 10.7404 17.3859 -11.6549 27.6314 -7.0180 6.4822 -19.3050 20.6001</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4170.2383 -1139.0606 -784.1405 -87.2868 17.6469 -15.5344 -21.8384 -12.3559 -26.6313 -850.0635 -884.7892 -332.5055 17.1116 -39.6562 -10.8621</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">-674.2232285</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.292E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.03E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.5375134,2.327463,-2.8649763,-0.5062879,4.3221339,6.709882</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H21N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.7070205 0.9116487 0.4092996</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.96933547"
                        y3="0.43911987"
                        z3="-1.98270058">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000068968 0.000037961 0.000207558</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000002156 0.000204616 -0.000086703</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000097531 0.000115483 -0.000020612</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000073416 0.000128662 -0.000010841</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000084143 0.000042359 0.000074599</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000028023 -0.000117551 0.000079802</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000136616 -0.000060297 0.000018700</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000020865 -0.000044472 -0.000040923</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000040291 -0.000040774 -0.000038868</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000146665 -0.000145868 -0.000193079</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000028727 -0.000248181 0.000096683</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000005207 0.000005820 0.000032437</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000005973 0.000000368 -0.000026248</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000024897 -0.000009643 0.000026124</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000033062 0.000018169 0.000011819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000002035 -0.000029856 -0.000032852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000001079 0.000005627 -0.000003117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000019822 0.000050240 -0.000062811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000745 0.000033619 -0.000031386</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000940 0.000014246 0.000021951</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000064772 0.000029990 -0.000006484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000015432 0.000019235 -0.000014116</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000049433 -0.000000263 0.000007534</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000012094 0.000009355 0.000011329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000007757 0.000009054 -0.000010103</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000002991 0.000027815 -0.000002276</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002855 0.000003196 -0.000018864</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000002831 -0.000010276 0.000000316</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000678 0.000000812 0.000010981</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000003523 0.000006818 0.000000985</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000002975 -0.000003145 -0.000008811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000007850 -0.000014919 0.000013255</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000004263 -0.000014548 0.000018371</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000007943 0.000012112 -0.000017595</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000020919 -0.000009622 0.000000431</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000005518 -0.000026142 -0.000007185</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.40499096"
                        y3="-2.13938911"
                        z3="1.57049239"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.18283423"
                        y3="-0.8527467"
                        z3="-0.20982935"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.38239382"
                        y3="1.29614571"
                        z3="0.56316006"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.76028929"
                        y3="0.76733635"
                        z3="-0.36298121"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.63643795"
                        y3="1.60374645"
                        z3="-0.29777913"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.82081788"
                        y3="0.23392654"
                        z3="1.60622939"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.05889107"
                        y3="2.58749489"
                        z3="1.29410305"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.09251542"
                        y3="0.39528876"
                        z3="0.32750645"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.30644098"
                        y3="0.37938272"
                        z3="-0.91120145"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.46754632"
                        y3="-1.01084135"
                        z3="1.00990981"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.13460493"
                        y3="-0.15521222"
                        z3="-0.67434327"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.48506884"
                        y3="-0.51179509"
                        z3="-0.0124537"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.83728877"
                        y3="-2.05145118"
                        z3="-0.7912034"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.51987104"
                        y3="-1.06226068"
                        z3="-1.01770067"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.39689895"
                        y3="-0.12028894"
                        z3="-0.92091876"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.96175446"
                        y3="1.54615578"
                        z3="-1.12769281"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.39874547"
                        y3="2.1154552"
                        z3="0.32649069"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.40271641"
                        y3="2.28680621"
                        z3="-1.13319815"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.01912715"
                        y3="-0.11331982"
                        z3="2.23040164"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.55882954"
                        y3="0.68802147"
                        z3="2.30051503"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.388663"
                        y3="3.35611752"
                        z3="0.57030688"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.89683061"
                        y3="2.3940831"
                        z3="1.98679635"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.77325493"
                        y3="3.01362889"
                        z3="1.88619263"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.91837133"
                        y3="-0.36826223"
                        z3="1.1122928"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.52053949"
                        y3="1.28201818"
                        z3="0.83579228"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.30677362"
                        y3="0.59351271"
                        z3="-1.47592789"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.72298757"
                        y3="-1.05673094"
                        z3="-1.17427045"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.312135"
                        y3="-1.25912485"
                        z3="0.78855794"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.8957852"
                        y3="0.38984519"
                        z3="0.48652103"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.25799288"
                        y3="-2.94088278"
                        z3="-0.50436501"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.86495555"
                        y3="-2.15635059"
                        z3="-0.40204895"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.88254733"
                        y3="-1.93031287"
                        z3="-1.88306714"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.73178897"
                        y3="-0.32305197"
                        z3="-1.81319889"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.47633082"
                        y3="-1.30787281"
                        z3="-0.52094643"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.14659972"
                        y3="-1.98209242"
                        z3="-1.50593917"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.13389999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H21NO2/c1-4-5-6-7-12(2)8-10(14)13(3)11(15)9-12/h4-9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,8,14,13,12,9,5,6,7,10,11,4,3,1,2/E:(8,9)(10,11)(14,15)/CRV:10.3,11.3,14.1,15.1/rA:36O1O1NCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s1s3s6;s2s3s7;s9;s12;s3;s13;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000210425</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H21NO2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.96934"
                        y3="0.43912"
                        z3="-1.9827"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.40499"
                        y3="-2.13939"
                        z3="1.57049"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.18283"
                        y3="-0.85275"
                        z3="-0.20983"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.38239"
                        y3="1.29615"
                        z3="0.56316"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.76029"
                        y3="0.76734"
                        z3="-0.36298"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.63644"
                        y3="1.60375"
                        z3="-0.29778"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.82082"
                        y3="0.23393"
                        z3="1.60623"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.05889"
                        y3="2.5875"
                        z3="1.2941"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.09252"
                        y3="0.39529"
                        z3="0.32751"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.30644"
                        y3="0.37938"
                        z3="-0.9112"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.46755"
                        y3="-1.01084"
                        z3="1.00991"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.13461"
                        y3="-0.15521"
                        z3="-0.67434"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.48507"
                        y3="-0.5118"
                        z3="-0.01245"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.83729"
                        y3="-2.05145"
                        z3="-0.7912"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.51987"
                        y3="-1.06226"
                        z3="-1.0177"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.3969"
                        y3="-0.12029"
                        z3="-0.92092"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.96175"
                        y3="1.54616"
                        z3="-1.12769"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.39874"
                        y3="2.11545"
                        z3="0.32649"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.40272"
                        y3="2.28681"
                        z3="-1.1332"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.01913"
                        y3="-0.11332"
                        z3="2.2304"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.55883"
                        y3="0.68802"
                        z3="2.30051"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.38866"
                        y3="3.35612"
                        z3="0.57031"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.89683"
                        y3="2.39408"
                        z3="1.9868"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.77326"
                        y3="3.01363"
                        z3="1.88619"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.91837"
                        y3="-0.36826"
                        z3="1.11229"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.52054"
                        y3="1.28202"
                        z3="0.83579"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.30677"
                        y3="0.59351"
                        z3="-1.47593"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.72299"
                        y3="-1.05673"
                        z3="-1.17427"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.31214"
                        y3="-1.25913"
                        z3="0.78856"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.89579"
                        y3="0.38985"
                        z3="0.48652"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.25799"
                        y3="-2.94088"
                        z3="-0.50437"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.86496"
                        y3="-2.15635"
                        z3="-0.40205"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.88255"
                        y3="-1.93031"
                        z3="-1.88307"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.73179"
                        y3="-0.32305"
                        z3="-1.8132"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.47633"
                        y3="-1.30787"
                        z3="-0.52095"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.1466"
                        y3="-1.98209"
                        z3="-1.50594"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
               </bondArray>
               <formula concise="C 12 H 21 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.13389999999993</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/C12H21NO2/c1-4-5-6-7-12(2)8-10(14)13(3)11(15)9-12/h4-9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,8,14,13,12,9,5,6,7,10,11,4,3,1,2/E:(8,9)(10,11)(14,15)/CRV:10.3,11.3,14.1,15.1/rA:36O1O1NCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s1s3s6;s2s3s7;s9;s12;s3;s13;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/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-802.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=000210425-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">000210425</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000544 0.000109 0.082076 0.028773</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.435375e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1042.7728207017</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">192</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">444</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">192</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">58</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.969335"
                                 y3="0.43912"
                                 z3="-1.982701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.404991"
                                 y3="-2.139389"
                                 z3="1.570492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.182834"
                                 y3="-0.852747"
                                 z3="-0.209829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.382394"
                                 y3="1.296146"
                                 z3="0.56316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.760289"
                                 y3="0.767336"
                                 z3="-0.362981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.636438"
                                 y3="1.603746"
                                 z3="-0.297779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.820818"
                                 y3="0.233927"
                                 z3="1.606229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.058891"
                                 y3="2.587495"
                                 z3="1.294103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.092515"
                                 y3="0.395289"
                                 z3="0.327506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.306441"
                                 y3="0.379383"
                                 z3="-0.911201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.467546"
                                 y3="-1.010841"
                                 z3="1.00991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.134605"
                                 y3="-0.155212"
                                 z3="-0.674343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.485069"
                                 y3="-0.511795"
                                 z3="-0.012454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.837289"
                                 y3="-2.051451"
                                 z3="-0.791203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.519871"
                                 y3="-1.062261"
                                 z3="-1.017701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.396899"
                                 y3="-0.120289"
                                 z3="-0.920919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.961754"
                                 y3="1.546156"
                                 z3="-1.127693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.398745"
                                 y3="2.115455"
                                 z3="0.326491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.402716"
                                 y3="2.286806"
                                 z3="-1.133198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.019127"
                                 y3="-0.11332"
                                 z3="2.230402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.55883"
                                 y3="0.688021"
                                 z3="2.300515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.388663"
                                 y3="3.356118"
                                 z3="0.570307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.896831"
                                 y3="2.394083"
                                 z3="1.986796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.773255"
                                 y3="3.013629"
                                 z3="1.886193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.918371"
                                 y3="-0.368262"
                                 z3="1.112293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.520539"
                                 y3="1.282018"
                                 z3="0.835792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.306774"
                                 y3="0.593513"
                                 z3="-1.475928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.722988"
                                 y3="-1.056731"
                                 z3="-1.17427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.312135"
                                 y3="-1.259125"
                                 z3="0.788558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.895785"
                                 y3="0.389845"
                                 z3="0.486521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.257993"
                                 y3="-2.940883"
                                 z3="-0.504365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.864956"
                                 y3="-2.156351"
                                 z3="-0.402049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.882547"
                                 y3="-1.930313"
                                 z3="-1.883067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.731789"
                                 y3="-0.323052"
                                 z3="-1.813199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.476331"
                                 y3="-1.307873"
                                 z3="-0.520946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.1466"
                                 y3="-1.982092"
                                 z3="-1.505939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 21 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.13389999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H21NO2/c1-4-5-6-7-12(2)8-10(14)13(3)11(15)9-12/h4-9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,8,14,13,12,9,5,6,7,10,11,4,3,1,2/E:(8,9)(10,11)(14,15)/CRV:10.3,11.3,14.1,15.1/rA:36O1O1NCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s1s3s6;s2s3s7;s9;s12;s3;s13;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 4.660586 0.000000 2.330360 2.330243 0.000000 3.729365 3.723348 2.908064 0.000000 4.079377 4.108017 3.363049 1.563042 0.000000 2.443753 4.189876 2.518063 1.551921 2.539317 0.000000 4.187917 2.444415 2.516747 1.551940 2.581126 2.483322 0.000000 4.952082 4.956085 4.372917 1.548093 2.559466 2.525072 2.531915 0.000000 5.564288 4.494681 4.486082 2.644286 1.545968 3.969438 3.185699 3.142563 0.000000 1.261392 3.649058 1.423146 2.591554 3.139408 1.524551 2.926719 3.915855 4.570061 0.000000 3.648764 1.261660 1.422812 2.588306 3.163857 2.928249 1.524238 3.919030 3.888047 2.515380 0.000000 6.270815 5.439134 5.383074 4.000892 2.566207 5.098881 4.582337 4.566973 1.546837 5.472374 4.974797 0.000000 7.768800 6.312495 6.679531 5.224192 3.953863 6.483037 5.597202 5.559113 2.581218 6.908441 6.060355 1.545640 0.000000 2.764064 2.763479 1.484317 4.366602 4.590371 3.878914 3.877730 5.852878 5.616139 2.491014 2.490597 6.266809 7.522893 0.000000 8.674790 7.470787 7.747788 6.549652 5.140983 7.670635 6.983513 6.963294 3.959899 7.958696 7.275840 2.574903 1.544134 8.418546 0.000000 3.573773 3.678410 2.774377 2.194556 1.109606 2.737711 2.827504 3.514636 2.167833 2.749148 2.827957 2.749010 4.206153 3.769109 5.209752 0.000000 4.172533 5.144407 4.060252 2.174448 1.109925 2.728127 3.517647 2.786511 2.172722 3.476971 4.124206 2.796687 4.229973 5.242970 5.252844 1.771682 0.000000 2.909990 4.542993 3.023984 2.189281 3.503183 1.110257 2.769067 2.683108 4.809406 2.134092 3.332855 6.064286 7.375922 4.336435 8.637662 3.790806 3.705632 0.000000 2.567079 5.186632 3.364222 2.213616 2.753291 1.104139 3.472374 2.849298 4.234163 2.122325 3.933394 5.173131 6.614699 4.582077 7.691021 3.012936 2.477763 1.775423 0.000000 5.194837 2.562918 3.368993 2.219799 2.837342 3.475760 1.102579 2.858783 2.859831 3.939631 2.122579 4.259754 5.013364 4.587544 6.458239 3.173891 3.862539 3.799792 4.369902 0.000000 4.516350 2.924183 3.010843 2.184541 3.532537 2.756031 1.110359 2.690332 4.160622 3.311993 2.135445 5.620423 6.581649 4.324105 8.011370 3.854332 4.340778 2.576780 3.790893 1.771161 0.000000 5.128633 5.866699 4.993571 2.199560 2.776855 2.815211 3.504862 1.106079 3.424700 4.280117 4.765406 4.628044 5.664001 6.442226 6.955080 3.782754 2.547077 3.060773 2.693399 3.863868 3.728953 0.000000 5.875885 5.101378 4.985118 2.206495 2.861189 3.501624 2.785933 1.104253 2.859734 4.766377 4.258884 4.311403 5.031558 6.436125 6.507366 3.876442 3.228504 3.700685 3.877343 2.667729 3.006549 1.786109 0.000000 5.139962 5.201188 4.618342 2.202938 3.529359 2.739085 2.794170 1.106629 4.183043 4.137067 4.176873 5.645287 6.609345 6.089640 8.040455 4.366988 3.774552 2.425202 3.168788 3.244096 2.489426 1.788549 1.784137 0.000000 5.841278 3.793623 4.336198 2.892286 2.192526 4.302765 2.847764 3.496744 1.108705 4.743684 3.447872 2.171793 2.805993 5.391913 4.241381 2.551533 3.098007 5.042204 4.808455 2.218624 3.823419 4.062605 3.072271 4.391009 0.000000 6.228410 5.258859 5.269940 2.915741 2.190989 4.320758 3.585629 2.823833 1.108083 5.212146 4.603514 2.173296 2.792251 6.516552 4.234037 3.092304 2.520883 5.015313 4.503160 3.185744 4.374871 2.986180 2.279896 3.866639 1.778337 0.000000 6.298428 6.241006 5.816397 4.273352 2.784502 5.181115 5.163914 4.711452 2.183138 5.645613 5.616714 1.110302 2.179872 6.724150 2.801671 3.047117 2.554978 6.173975 5.016373 5.004510 6.159915 4.509372 4.586975 5.814418 3.090560 2.536977 0.000000 5.940848 5.074059 5.003883 4.265922 2.799571 5.181792 4.685673 5.144965 2.182015 5.237059 4.725815 1.109996 2.179840 5.661527 2.801267 2.520278 3.143109 6.208639 5.310589 4.448896 5.783793 5.288276 5.023475 6.177215 2.519875 3.090482 1.776263 0.000000 7.973940 5.837107 6.583809 5.349656 4.248317 6.690417 5.407864 5.756922 2.806487 7.027050 5.789245 2.178366 1.109067 7.364624 2.181732 4.421350 4.771443 7.525769 6.994733 4.671370 6.367544 6.061496 5.142568 6.732193 2.574597 3.109575 3.093690 2.533583 0.000000 8.243761 6.875449 7.220511 5.355971 4.238689 6.690188 5.827316 5.373769 2.807782 7.336607 6.536653 2.178634 1.109332 8.209320 2.181921 4.741424 4.406738 7.497567 6.774442 5.203469 6.711299 5.396290 4.717990 6.401667 3.135492 2.561202 2.533307 3.093842 1.775099 0.000000 3.757114 2.382234 2.110145 4.754986 4.783399 4.591586 4.074248 6.258227 5.545176 3.345449 2.577382 6.071982 7.184103 1.099522 8.017974 3.895859 5.557772 5.126079 5.334385 4.545255 4.639518 6.914617 6.679870 6.586002 5.164686 6.516386 6.663522 5.367399 6.904096 7.953122 0.000000 3.168133 3.153194 2.136789 4.997960 5.471962 4.372127 4.360434 6.385733 6.521854 3.019628 3.008886 7.285091 8.519347 1.103877 9.468423 4.751651 6.126357 4.574808 5.132139 5.117604 4.551101 7.030367 7.006258 6.443862 6.239981 7.357253 7.755558 6.723578 8.311882 9.166420 1.791170 0.000000 2.373114 3.762174 2.109614 4.758658 4.781028 4.068845 4.594545 6.257560 5.919992 2.571209 3.349175 6.388906 7.732603 1.099495 8.491349 3.867387 5.237850 4.635132 4.531699 5.351804 5.109820 6.683279 6.925311 6.564983 5.870349 6.848694 6.696503 5.717304 7.703994 8.455799 1.819928 1.791545 0.000000 8.736086 8.104448 8.092752 6.756635 5.292248 7.765296 7.412110 7.092840 4.282867 8.119123 7.763596 2.840867 2.198321 8.801190 1.106416 5.412793 5.168858 8.753866 7.627249 7.002086 8.431965 6.911323 6.723065 8.193567 4.806527 4.461561 2.614295 3.162183 3.108181 2.548693 8.508978 9.871669 8.763273 0.000000 9.716446 8.196388 8.676697 7.416085 6.083139 8.622317 7.755669 7.723460 4.778962 8.951883 8.095488 3.538261 2.203957 9.347163 1.105399 6.207240 6.238925 9.550094 8.681932 7.119856 8.746888 7.746183 7.150110 8.776457 4.932072 4.919000 3.817506 3.818048 2.530004 2.528905 8.885686 10.376718 9.477943 1.787214 0.000000 8.482804 7.239649 7.528341 6.752614 5.301456 7.767077 7.085648 7.389597 4.282627 7.840797 7.142811 2.842036 2.197702 8.016118 1.106253 5.134999 5.486760 8.779517 7.826619 6.613889 8.159742 7.446157 7.029270 8.456268 4.458817 4.799408 3.165375 2.615376 2.546317 3.107876 7.533288 9.080588 8.038166 1.785852 1.786888 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H21NO2</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="O"
                                 id="a1"
                                 x3="3.048442"
                                 y3="-0.064794"
                                 z3="-2.08882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.537829"
                                 y3="-1.741244"
                                 z3="1.989002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.288699"
                                 y3="-0.906348"
                                 z3="-0.052854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.527607"
                                 y3="1.388741"
                                 z3="0.243731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.640682"
                                 y3="0.679657"
                                 z3="-0.514822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.765184"
                                 y3="1.473161"
                                 z3="-0.688865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.978469"
                                 y3="0.586067"
                                 z3="1.493113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.115713"
                                 y3="2.819194"
                                 z3="0.668864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.960863"
                                 y3="0.494776"
                                 z3="0.268094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.40902"
                                 y3="0.131328"
                                 z3="-1.019341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.599213"
                                 y3="-0.771384"
                                 z3="1.184396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.030494"
                                 y3="-0.25419"
                                 z3="-0.561149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.36939"
                                 y3="-0.430269"
                                 z3="0.190753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.917963"
                                 y3="-2.21566"
                                 z3="-0.357693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.43181"
                                 y3="-1.180084"
                                 z3="-0.641947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.298749"
                                 y3="-0.31714"
                                 z3="-0.862245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.851301"
                                 y3="1.26641"
                                 z3="-1.433132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.546313"
                                 y3="2.102391"
                                 z3="-0.212863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.51978"
                                 y3="1.95104"
                                 z3="-1.653506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.149194"
                                 y3="0.402883"
                                 z3="2.196267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.736292"
                                 y3="1.17554"
                                 z3="2.050896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.222366"
                                 y3="3.407261"
                                 z3="-0.204801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.708487"
                                 y3="2.801373"
                                 z3="1.403543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.965083"
                                 y3="3.356736"
                                 z3="1.131731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.776956"
                                 y3="-0.072127"
                                 z3="1.202988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.368526"
                                 y3="1.480335"
                                 z3="0.568646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.21295"
                                 y3="0.294418"
                                 z3="-1.509046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.639195"
                                 y3="-1.251997"
                                 z3="-0.849868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.186168"
                                 y3="-0.977661"
                                 z3="1.137759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.759808"
                                 y3="0.567425"
                                 z3="0.4785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.336295"
                                 y3="-3.007497"
                                 z3="0.135871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.952939"
                                 y3="-2.24429"
                                 z3="0.025123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.940097"
                                 y3="-2.34747"
                                 z3="-1.449034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.653963"
                                 y3="-0.638761"
                                 z3="-1.580975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.379384"
                                 y3="-1.291657"
                                 z3="-0.08377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.078769"
                                 y3="-2.192482"
                                 z3="-0.914363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 21 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.13389999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H21NO2/c1-4-5-6-7-12(2)8-10(14)13(3)11(15)9-12/h4-9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,8,14,13,12,9,5,6,7,10,11,4,3,1,2/E:(8,9)(10,11)(14,15)/CRV:10.3,11.3,14.1,15.1/rA:36O1O1NCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s1s3s6;s2s3s7;s9;s12;s3;s13;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8113537 0.2952526 0.2738241</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= 8778 NPrTT= 43743 LenC2= 8045 LenP2D= 26364.</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= 192 RedAO= T EigKep= 1.62D-03 NBF= 192</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</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= 190 190 190 190 190 MxSgAt= 36 MxSgA2= 36.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-673.769145826015</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.577265239853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.191880586162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.064799897100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.487534657247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.198134358097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.133334460997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.209790533462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011656175365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.222767222576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012976689114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.223069415121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000302192545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.223079684009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010268888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.223114716155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035032146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.223110912005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003804150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.223115515118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004603113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.223115532389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.223115561568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.223115563502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.223115563786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.223115563798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-674.223115563805</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">-674.223115564</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.707814767183e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.655195031975e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.267417618991e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=175378930.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      131842 IEndB=      131842 NGot=   939524096 MDV=   767739599</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   767739599 LenY=   767702294</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=  18528 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523540 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=175257565.</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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 7.77D-15 1.00D-09 XBig12= 1.83D+02 7.46D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 7.77D-15 1.00D-09 XBig12= 2.98D+01 1.24D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 7.77D-15 1.00D-09 XBig12= 7.75D-02 2.26D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 7.77D-15 1.00D-09 XBig12= 2.89D-05 3.98D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">49 vectors produced by pass 4 Test12= 7.77D-15 1.00D-09 XBig12= 1.66D-09 3.15D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 7.77D-15 1.00D-09 XBig12= 1.04D-13 3.73D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 484 with 111 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 138.91 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">146.416 -2.372 137.016 -10.314 -4.581 133.307</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">203.590 -0.362 226.974 -35.349 -29.257 269.436</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">PT2145.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-10T20:24:54.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="58">-18.75668 -18.75663 -14.06007 -10.02089 -10.02076 -9.93780 -9.92616 -9.92012 -9.91951 -9.90204 -9.89888 -9.89598 -9.89171 -9.89137 -9.88131 -0.97829 -0.96041 -0.86405 -0.77851 -0.72419 -0.68530 -0.67764 -0.66609 -0.62652 -0.61337 -0.58713 -0.55387 -0.51758 -0.51231 -0.47260 -0.45612 -0.44802 -0.43312 -0.42129 -0.40865 -0.39710 -0.39000 -0.37988 -0.37500 -0.37375 -0.36520 -0.36366 -0.35418 -0.34776 -0.33922 -0.33607 -0.32709 -0.31779 -0.31369 -0.31160 -0.29709 -0.29103 -0.28407 -0.27846 -0.27134 -0.24078 -0.22885 -0.21208</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="134">-0.07595 -0.01892 0.05551 0.07794 0.08341 0.08746 0.09287 0.09856 0.10448 0.11179 0.11585 0.11831 0.12485 0.13137 0.13451 0.14073 0.15003 0.15339 0.16009 0.16309 0.16778 0.17236 0.17494 0.17749 0.18010 0.18989 0.19734 0.20220 0.21031 0.21811 0.21989 0.22255 0.22837 0.23307 0.23764 0.24001 0.25002 0.25689 0.26222 0.27346 0.28000 0.29305 0.29908 0.30531 0.31238 0.31740 0.32749 0.33583 0.34059 0.35566 0.36568 0.37792 0.38480 0.38687 0.40685 0.41135 0.42129 0.42608 0.44477 0.45052 0.45631 0.46651 0.47953 0.49178 0.49570 0.50185 0.52678 0.53398 0.54129 0.55485 0.56748 0.58272 0.60208 0.64248 0.69124 0.71161 0.76711 0.77863 0.79822 0.79973 0.81420 0.82627 0.86114 0.86322 0.88743 0.89142 0.92295 0.92860 0.95398 0.96268 0.97444 0.99093 1.00212 1.02040 1.03455 1.05317 1.07005 1.08225 1.08504 1.09091 1.10824 1.12241 1.13363 1.14861 1.15712 1.17219 1.17850 1.20273 1.20855 1.22941 1.24439 1.31486 1.35657 1.39260 1.39957 1.43273 1.53367 1.66839 1.69353 22.38142 22.46111 22.50296 22.54713 22.56510 22.60291 22.63350 22.64719 22.65775 22.67155 22.67746 22.69482 31.49085 41.54166 41.54528</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">-0.229315 -0.229699 -0.180590 0.339379 -0.420952 -0.538266 -0.542052 -0.760091 -0.400158 0.162831 0.170416 -0.347267 -0.360622 -0.605727 -0.695635 0.210024 0.199173 0.239809 0.255689 0.256428 0.237680 0.220390 0.226962 0.209181 0.202733 0.203854 0.187220 0.192423 0.198721 0.194036 0.259448 0.245331 0.259856 0.209766 0.217004 0.212022</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">
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-6.88507585e-01 9.91295292e-01 2.03916071e-01</array>
                  </module>
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               <property>
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                            dataType="xsd:double"
                            dictRef="cc:polarizability"
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                  </module>
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               <property dictRef="cc:frequencies">
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                               dictRef="g:1716.lowfreq"
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                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99993 0.00836 0.00825 -0.00905 0.99613 0.08741 -0.00748 -0.08748 0.99614</matrix>
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                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.03894 0.01417 0.01314</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.81135 0.29525 0.27382</array>
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                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="101">23.76 48.01 64.04 113.62 139.14 155.83 168.52 218.58 300.81 307.11 326.33 348.57 375.76 416.89 453.05 487.44 522.33 533.08 602.37 615.15 655.60 733.72 802.75 833.43 877.31 889.50 1031.68 1040.60 1074.55 1152.87 1194.58 1280.47 1284.36 1316.57 1328.86 1360.06 1387.51 1396.75 1455.07 1488.14 1523.94 1547.11 1556.19 1593.27 1608.94 1615.52 1633.14 1667.08 1681.71 1727.21 1760.78 1801.55 1820.08 1824.79 1849.36 1853.79 1863.42 1871.41 1886.67 1902.69 1923.40 1942.32 1951.84 1998.43 2000.21 2038.45 2064.94 2085.59 2098.41 2103.93 2106.08 2114.80 2123.24 2125.07 2127.55 2132.35 2140.51 2144.71 2280.42 2345.53 4249.61 4255.46 4266.44 4273.93 4277.36 4277.93 4278.62 4282.92 4305.69 4321.10 4336.04 4345.96 4378.39 4405.38 4411.32 4416.65 4421.09 4423.50 4430.86 4472.46 4531.16</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.311303</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.327857</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.328801</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.265553</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-673.911813</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-673.895259</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-673.894315</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-673.957563</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">205.733</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">61.747</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">133.117</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">41.946</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">32.860</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">203.956</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">55.785</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">58.311</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.986</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">7.014</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.983</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.618</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.980</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.048</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.600</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.963</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.916</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.603</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.952</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.520</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.606</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.943</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.299</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.608</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.935</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.147</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.619</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.901</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.648</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.642</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.827</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.052</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.644</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.820</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.014</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.650</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.800</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.904</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.658</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.776</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.786</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.669</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.744</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.654</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.686</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.693</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.475</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.702</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.645</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.337</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.719</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.598</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.218</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.737</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.548</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.109</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.743</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.533</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.078</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.782</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.430</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.896</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.789</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.410</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.867</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.814</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.348</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.779</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.865</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.228</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.634</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.913</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.122</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.528</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.936</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.076</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.487</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.969</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.011</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.433</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.978</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">0.993</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.419</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.110572e+22</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">21.043647</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">48.454787</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.270553e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">6.432252</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">14.810807</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.120605e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.081364</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.608029</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.338868e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.530031</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.035952</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.7500 2.5196 0.5183</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1112</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-96.2712 -90.0460 -104.5478</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.1718 5.8109 6.4313</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.6838 6.9090 -7.5928 1.1718 5.8109 6.4313</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0870 -3.6735 3.8450 14.3062 -4.4472 30.1761 -28.2661 15.6037 -15.6532 13.5643</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4162.0221 -1141.9476 -783.3913 -57.6696 77.0357 -21.0859 13.7597 27.3420 22.7775 -839.6270 -897.3487 -329.8155 10.9096 -26.2657 14.5765</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="134">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="58">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-674.2231156</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.918E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.089E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.3113028</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.3278567</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H21N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.7069952 0.911561 0.409274</array>
                  <array dataType="xsd:double"
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                  <atom elementType="C"
                        id="a9"
                        x3="-2.092515"
                        y3="0.395289"
                        z3="0.327506"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.306441"
                        y3="0.379383"
                        z3="-0.911201"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.467546"
                        y3="-1.010841"
                        z3="1.00991"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.134605"
                        y3="-0.155212"
                        z3="-0.674343"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.485069"
                        y3="-0.511795"
                        z3="-0.012454"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.837289"
                        y3="-2.051451"
                        z3="-0.791203"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.519871"
                        y3="-1.062261"
                        z3="-1.017701"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.396899"
                        y3="-0.120289"
                        z3="-0.920919"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.961754"
                        y3="1.546156"
                        z3="-1.127693"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.398745"
                        y3="2.115455"
                        z3="0.326491"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.402716"
                        y3="2.286806"
                        z3="-1.133198"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.019127"
                        y3="-0.11332"
                        z3="2.230402"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.55883"
                        y3="0.688021"
                        z3="2.300515"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.388663"
                        y3="3.356118"
                        z3="0.570307"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.896831"
                        y3="2.394083"
                        z3="1.986796"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.773255"
                        y3="3.013629"
                        z3="1.886193"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.918371"
                        y3="-0.368262"
                        z3="1.112293"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.520539"
                        y3="1.282018"
                        z3="0.835792"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.306774"
                        y3="0.593513"
                        z3="-1.475928"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.722988"
                        y3="-1.056731"
                        z3="-1.17427"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.312135"
                        y3="-1.259125"
                        z3="0.788558"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.895785"
                        y3="0.389845"
                        z3="0.486521"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.257993"
                        y3="-2.940883"
                        z3="-0.504365"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.864956"
                        y3="-2.156351"
                        z3="-0.402049"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.882547"
                        y3="-1.930313"
                        z3="-1.883067"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.731789"
                        y3="-0.323052"
                        z3="-1.813199"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.476331"
                        y3="-1.307873"
                        z3="-0.520946"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.1466"
                        y3="-1.982092"
                        z3="-1.505939"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.13389999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H21NO2/c1-4-5-6-7-12(2)8-10(14)13(3)11(15)9-12/h4-9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,8,14,13,12,9,5,6,7,10,11,4,3,1,2/E:(8,9)(10,11)(14,15)/CRV:10.3,11.3,14.1,15.1/rA:36O1O1NCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s1s3s6;s2s3s7;s9;s12;s3;s13;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
