<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000243558</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.41226"
                        y3="1.15149"
                        z3="2.22041"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.98315"
                        y3="-0.16203"
                        z3="-1.3856"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.34633"
                        y3="1.83316"
                        z3="-1.31981"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.15366"
                        y3="-3.63416"
                        z3="0.46681"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.46205"
                        y3="0.06951"
                        z3="0.19575"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.96031"
                        y3="0.43516"
                        z3="-0.10855"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.80965"
                        y3="0.25193"
                        z3="1.18363"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.58904"
                        y3="-0.44157"
                        z3="-1.23286"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.0220"
                        y3="1.91473"
                        z3="-0.51991"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.44712"
                        y3="0.39313"
                        z3="-0.87705"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.69601"
                        y3="-1.27174"
                        z3="0.79074"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.42122"
                        y3="1.43994"
                        z3="-0.29856"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.58137"
                        y3="-2.48144"
                        z3="-0.1571"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.75891"
                        y3="-0.78048"
                        z3="1.57494"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.87017"
                        y3="0.51572"
                        z3="0.99804"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.07536"
                        y3="-0.30095"
                        z3="-2.19829"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.58903"
                        y3="-1.52108"
                        z3="-0.97326"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.64226"
                        y3="2.55536"
                        z3="0.29161"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.05583"
                        y3="2.23142"
                        z3="-0.70087"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.43454"
                        y3="2.13701"
                        z3="-1.41696"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.96651"
                        y3="0.81255"
                        z3="-1.78835"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.01274"
                        y3="-0.49783"
                        z3="-1.22377"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.00865"
                        y3="-1.40502"
                        z3="1.65699"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.72431"
                        y3="-1.26302"
                        z3="1.22806"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.96378"
                        y3="1.06579"
                        z3="0.58474"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.90869"
                        y3="2.38666"
                        z3="-0.04327"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.20073"
                        y3="-2.36498"
                        z3="-1.06782"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.46588"
                        y3="-2.69017"
                        z3="-0.45167"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.4327"
                        y3="1.14355"
                        z3="2.31661"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.11424"
                        y3="0.76283"
                        z3="-1.68841"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.98644"
                        y3="1.11914"
                        z3="-1.50285"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.61515"
                        y3="-3.91654"
                        z3="1.23342"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
               </bondArray>
               <formula concise="C8H19NO4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">174.08989999999994</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/C8H19NO4/c1-8(6-12,7-13)9(2-4-10)3-5-11/h10-13H,2-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,13,7,8,6,5,3,4,1,2/E:(2,3)(4,5)(6,7)(10,11)(12,13)/rA:32OOOONCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s2s6;s6;s5;s5;s3s10;s4s11;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s2;s3;s4;/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-27808.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=000243558.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">000243558</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">7 29 8 30 12 31 13 32 6 10 11 7 8 9 14 15 16 17 18 19 20 12 21 22 13 23 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.429 0.9843 1.43 0.982 1.433 0.9763 1.4302 0.9785 1.4998 1.492 1.4858 1.5571 1.5582 1.5369 1.1052 1.1085 1.1026 1.1103 1.1014 1.0963 1.0951 1.5425 1.1124 1.1108 1.5411 1.1138 1.1175 1.1021 1.1064 1.1075 1.1077</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">7 8 12 13 6 6 10 5 5 5 7 7 8 1 1 1 6 6 14 2 2 2 6 6 16 6 6 6 18 18 19 5 5 5 12 12 21 5 5 5 13 13 23 3 3 3 10 10 25 4 4 4 11 11 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">29 30 31 32 10 11 11 7 8 9 8 9 9 6 14 15 14 15 15 6 16 17 16 17 17 18 19 20 19 20 20 12 21 22 21 22 22 13 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="55">110.034 110.3153 110.8683 110.7416 115.3015 116.7854 112.3199 108.6769 113.0715 109.0909 108.2081 108.2703 109.4103 112.1054 108.5645 103.7518 112.2524 110.7883 108.9956 111.127 109.6169 102.4177 111.8421 112.2312 109.191 110.4189 111.1079 113.1493 106.1839 107.4892 108.1822 107.1265 112.6813 112.746 108.9169 109.8657 105.4687 116.7809 108.801 107.1316 109.7854 108.3776 105.3342 109.0651 110.2756 103.2207 112.4004 112.0054 109.4883 109.5476 102.6916 110.0246 112.4343 112.4448 109.2593</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="75">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">29 29 29 30 30 30 31 31 31 32 32 32 10 10 10 11 11 11 6 6 6 11 11 11 6 6 6 10 10 10 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">7 7 7 8 8 8 12 12 12 13 13 13 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 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 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:atom4" size="75">6 14 15 6 16 17 10 25 26 11 27 28 7 8 9 7 8 9 12 21 22 12 21 22 13 23 24 13 23 24 1 14 15 1 14 15 1 14 15 2 16 17 2 16 17 2 16 17 18 19 20 18 19 20 18 19 20 3 25 26 3 25 26 3 25 26 4 27 28 4 27 28 4 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="75">-47.3538 77.2277 -166.9432 64.3471 -59.789 -175.626 -72.269 51.614 168.494 67.8063 -172.5196 -56.292 -170.8187 69.0159 -52.9671 54.011 -66.1545 171.8625 116.3646 -3.4012 -122.6538 -106.5046 133.7296 14.477 74.9441 -49.9715 -163.3788 -61.5055 173.5789 60.1716 64.4922 -58.0194 179.8733 -172.3696 65.1189 -56.9885 -53.8787 -176.3902 61.5024 173.4748 -63.6616 59.4594 53.0418 175.9054 -60.9736 -64.7214 58.1422 -178.7368 -59.5549 -177.1037 60.9707 58.5523 -58.9965 179.0779 176.2766 58.7277 -63.1979 -177.0358 60.3473 -63.4165 -54.8857 -177.5027 58.7335 60.1766 -62.4403 173.7958 165.4976 51.9931 -71.8313 -70.0851 176.4104 52.586 44.4754 -69.0291 167.1465</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">171</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</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">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 6786 NPrTT= 33741 LenC2= 6439 LenP2D= 21732.</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= 168 RedAO= T EigKep= 3.07D-03 NBF= 168</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 11 out of a maximum of 171</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="90">0.00215 0.00229 0.00251 0.00268 0.00355 0.00486 0.00619 0.00873 0.01111 0.01223 0.01267 0.01301 0.02108 0.03624 0.04126 0.04638 0.04794 0.04824 0.05177 0.05265 0.05342 0.05454 0.05589 0.05626 0.05714 0.05737 0.05794 0.06091 0.06418 0.06632 0.09185 0.10027 0.11595 0.11622 0.11732 0.11934 0.12747 0.13404 0.13790 0.13898 0.14076 0.14253 0.15550 0.15752 0.15947 0.15984 0.16011 0.16180 0.16624 0.16685 0.17481 0.21078 0.21853 0.22021 0.22152 0.22956 0.24669 0.25446 0.26860 0.27743 0.28260 0.28322 0.28561 0.30461 0.31594 0.31998 0.32268 0.32556 0.32608 0.32743 0.32775 0.32885 0.32987 0.33115 0.33353 0.33382 0.33454 0.33595 0.34088 0.34174 0.35767 0.37458 0.40240 0.40978 0.41389 0.42490 0.50066 0.50923 0.51561 0.52017</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.79940821D-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">0.00239682 0.00000488 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000300 0.00000052 0.00000052</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="161">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="161">2.76659 1.88708 2.77868 1.87046 2.77920 1.87179 2.78224 1.87174 2.84385 2.80316 2.80622 2.93870 2.95496 2.93231 2.10136 2.08200 2.10068 2.08389 2.08348 2.08698 2.08764 2.92409 2.08686 2.10012 2.93951 2.09093 2.09322 2.09967 2.08109 2.08482 2.09565 1.84342 1.90629 1.90773 1.90657 2.07183 2.11114 1.98136 1.87696 1.95328 1.91682 1.91416 1.88505 1.91599 1.93767 1.93034 1.87620 1.92576 1.91370 1.87852 1.98310 1.93886 1.81209 1.90681 1.92531 1.89436 1.92593 1.91307 1.97027 1.86556 1.89569 1.89003 1.95427 1.95061 1.92231 1.89215 1.89479 1.84568 2.05521 1.91876 1.87155 1.90727 1.84874 1.85007 1.94932 1.94743 1.82690 1.91814 1.92698 1.89256 1.93093 1.82143 1.93130 1.93216 1.94982 1.89380 -0.52388 1.61998 -2.61690 1.26629 -0.89212 -2.92502 -1.18169 0.97296 3.01625 1.18336 -3.02109 -0.98725 -2.85495 1.32488 -0.80777 0.82375 -1.27960 2.87093 1.93091 -0.19587 -2.24208 -1.70966 2.44674 0.40053 1.33032 -0.86874 -2.87245 -1.29982 2.78430 0.78059 0.93833 -1.20818 3.00887 3.06620 0.91970 -1.14644 -1.12943 3.00725 0.94112 -3.06022 -0.88447 1.19657 1.14140 -2.96603 -0.88499 -0.92710 1.24866 -2.95349 -0.97013 -3.02011 1.15469 1.07199 -0.97799 -3.08637 -3.12480 1.10840 -0.99998 3.12618 0.95504 -1.13192 -0.99705 3.11499 1.02804 1.00013 -1.17101 3.02522 2.80957 0.79910 -1.31362 -1.26895 3.00377 0.89105 0.71718 -1.29329 2.87717</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="161">-0.00012 0.00005 0.00005 -0.00001 0.00006 -0.00002 0.00002 -0.00001 0.00006 0.00013 0.00010 0.00012 -0.00009 0.00004 0.00000 -0.00001 -0.00001 -0.00006 -0.00005 0.00000 -0.00003 -0.00008 -0.00005 -0.00001 -0.00005 0.00000 0.00002 -0.00003 0.00000 -0.00001 0.00001 -0.00007 0.00010 0.00006 0.00006 0.00012 -0.00005 -0.00009 -0.00002 -0.00003 0.00002 0.00004 -0.00002 0.00002 -0.00007 0.00002 -0.00006 0.00002 0.00013 -0.00003 -0.00002 -0.00001 0.00001 0.00005 -0.00002 -0.00002 -0.00006 0.00009 0.00001 -0.00004 0.00004 -0.00004 -0.00002 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00015 -0.00007 -0.00003 -0.00005 -0.00003 0.00004 0.00009 -0.00002 -0.00001 -0.00003 -0.00005 0.00002 0.00001 0.00000 -0.00003 -0.00001 0.00003 -0.00001 0.00005 0.00004 -0.00002 0.00006 0.00002 0.00004 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00003 -0.00002 -0.00003 -0.00004 0.00006 0.00004 0.00003 0.00000 0.00003 0.00002 -0.00006 -0.00003 -0.00004 -0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00003 0.00004 -0.00001 0.00000 0.00001 -0.00004 0.00003 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00004 -0.00001 -0.00003 0.00000 0.00004 0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="161">0.00000 0.00005 -0.00012 -0.00001 -0.00009 0.00001 -0.00012 0.00000 0.00003 0.00007 0.00017 0.00001 -0.00004 -0.00004 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00004 0.00002 0.00000 -0.00006 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00007 -0.00013 -0.00011 -0.00006 -0.00003 -0.00014 0.00000 0.00005 0.00015 -0.00004 0.00006 -0.00006 -0.00016 -0.00015 0.00013 0.00003 0.00007 -0.00004 -0.00005 -0.00028 0.00001 0.00011 -0.00002 0.00012 0.00007 0.00012 -0.00007 -0.00010 0.00012 0.00000 -0.00006 -0.00023 0.00009 -0.00006 0.00012 0.00001 0.00009 0.00004 0.00003 -0.00022 0.00006 0.00002 0.00006 -0.00012 -0.00001 0.00002 0.00004 0.00009 -0.00001 -0.00020 0.00001 0.00003 0.00020 -0.00003 0.00000 0.00038 0.00046 0.00049 0.00048 0.00071 0.00056 0.00039 0.00035 0.00034 -0.00021 -0.00006 -0.00005 -0.00004 -0.00024 -0.00011 0.00032 0.00012 0.00025 0.00015 0.00010 -0.00003 -0.00022 -0.00027 -0.00040 0.00008 -0.00006 -0.00003 0.00043 0.00028 0.00031 -0.00043 -0.00055 -0.00051 -0.00019 -0.00030 -0.00026 -0.00039 -0.00050 -0.00046 -0.00105 -0.00125 -0.00110 -0.00125 -0.00145 -0.00130 -0.00111 -0.00131 -0.00116 0.00001 -0.00016 0.00003 0.00002 -0.00016 0.00003 -0.00004 -0.00021 -0.00002 0.00008 0.00015 0.00008 0.00012 0.00020 0.00012 0.00029 0.00036 0.00029 0.00002 0.00001 -0.00011 0.00015 0.00014 0.00003 0.00026 0.00025 0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="161">-0.00022 0.00023 0.00005 -0.00003 0.00011 0.00000 -0.00008 -0.00002 0.00028 0.00058 0.00073 0.00053 -0.00026 0.00015 -0.00005 -0.00002 0.00000 -0.00025 -0.00013 0.00001 -0.00002 -0.00023 -0.00017 -0.00004 -0.00016 -0.00010 0.00003 -0.00008 0.00000 -0.00005 -0.00001 -0.00082 0.00064 0.00026 0.00036 -0.00027 -0.00069 -0.00093 -0.00043 0.00034 -0.00047 0.00053 0.00008 -0.00005 -0.00064 -0.00029 -0.00018 0.00034 0.00080 -0.00002 -0.00036 0.00006 0.00011 0.00035 -0.00005 -0.00013 -0.00014 0.00036 0.00003 -0.00031 0.00016 -0.00012 -0.00039 -0.00025 0.00026 -0.00028 0.00039 0.00033 0.00110 -0.00094 -0.00019 -0.00040 0.00015 0.00028 0.00040 0.00004 0.00003 -0.00019 -0.00033 0.00004 -0.00017 -0.00013 -0.00016 0.00020 0.00032 -0.00008 0.00332 0.00311 0.00283 0.00485 0.00461 0.00467 0.00155 0.00163 0.00172 -0.00069 -0.00062 -0.00086 -0.00107 -0.00164 -0.00147 0.00314 0.00257 0.00273 -0.00164 -0.00081 -0.00123 -0.00550 -0.00467 -0.00508 -0.00337 -0.00286 -0.00261 0.00045 0.00096 0.00121 -0.00183 -0.00126 -0.00194 -0.00138 -0.00081 -0.00148 -0.00108 -0.00051 -0.00119 -0.00131 -0.00122 -0.00119 -0.00133 -0.00124 -0.00121 -0.00172 -0.00163 -0.00160 -0.00071 -0.00046 -0.00058 -0.00144 -0.00119 -0.00131 -0.00078 -0.00054 -0.00065 -0.00045 -0.00065 -0.00037 -0.00123 -0.00143 -0.00115 -0.00078 -0.00099 -0.00071 -0.00165 -0.00151 -0.00176 -0.00243 -0.00228 -0.00254 -0.00221 -0.00207 -0.00232</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="161">-0.00022 0.00029 -0.00008 -0.00004 0.00002 0.00001 -0.00021 -0.00002 0.00032 0.00065 0.00091 0.00054 -0.00031 0.00011 -0.00007 -0.00001 0.00000 -0.00025 -0.00013 0.00002 -0.00001 -0.00019 -0.00014 -0.00004 -0.00021 -0.00010 0.00001 -0.00008 0.00001 -0.00003 0.00000 -0.00090 0.00051 0.00015 0.00030 -0.00030 -0.00083 -0.00094 -0.00038 0.00048 -0.00051 0.00059 0.00002 -0.00021 -0.00078 -0.00016 -0.00014 0.00041 0.00076 -0.00007 -0.00064 0.00007 0.00023 0.00034 0.00007 -0.00006 -0.00002 0.00029 -0.00007 -0.00019 0.00017 -0.00018 -0.00062 -0.00016 0.00020 -0.00017 0.00040 0.00041 0.00114 -0.00091 -0.00041 -0.00034 0.00017 0.00035 0.00027 0.00003 0.00005 -0.00014 -0.00024 0.00003 -0.00037 -0.00012 -0.00013 0.00040 0.00029 -0.00008 0.00370 0.00357 0.00332 0.00534 0.00532 0.00523 0.00195 0.00198 0.00206 -0.00090 -0.00068 -0.00091 -0.00111 -0.00188 -0.00158 0.00346 0.00269 0.00299 -0.00149 -0.00071 -0.00126 -0.00572 -0.00494 -0.00548 -0.00328 -0.00292 -0.00264 0.00088 0.00125 0.00152 -0.00227 -0.00181 -0.00244 -0.00156 -0.00111 -0.00174 -0.00147 -0.00102 -0.00165 -0.00235 -0.00247 -0.00229 -0.00257 -0.00269 -0.00251 -0.00282 -0.00294 -0.00275 -0.00070 -0.00062 -0.00055 -0.00142 -0.00135 -0.00127 -0.00082 -0.00075 -0.00067 -0.00037 -0.00050 -0.00029 -0.00110 -0.00123 -0.00103 -0.00049 -0.00062 -0.00042 -0.00163 -0.00150 -0.00187 -0.00228 -0.00214 -0.00251 -0.00195 -0.00182 -0.00219</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="161">2.76637 1.88737 2.77860 1.87043 2.77922 1.87180 2.78203 1.87173 2.84416 2.80382 2.80713 2.93924 2.95465 2.93242 2.10129 2.08199 2.10068 2.08364 2.08334 2.08699 2.08762 2.92389 2.08672 2.10008 2.93930 2.09083 2.09323 2.09958 2.08110 2.08479 2.09565 1.84252 1.90680 1.90788 1.90686 2.07153 2.11031 1.98043 1.87658 1.95377 1.91631 1.91475 1.88506 1.91578 1.93688 1.93019 1.87605 1.92618 1.91446 1.87845 1.98246 1.93893 1.81232 1.90714 1.92538 1.89430 1.92591 1.91336 1.97020 1.86536 1.89586 1.88985 1.95365 1.95046 1.92251 1.89199 1.89520 1.84610 2.05635 1.91786 1.87114 1.90692 1.84891 1.85042 1.94959 1.94746 1.82694 1.91800 1.92673 1.89260 1.93056 1.82130 1.93117 1.93257 1.95011 1.89372 -0.52018 1.62355 -2.61359 1.27162 -0.88680 -2.91979 -1.17975 0.97494 3.01832 1.18246 -3.02177 -0.98816 -2.85605 1.32301 -0.80935 0.82721 -1.27691 2.87392 1.92942 -0.19659 -2.24334 -1.71538 2.44180 0.39505 1.32704 -0.87166 -2.87510 -1.29894 2.78554 0.78211 0.93606 -1.20999 3.00643 3.06464 0.91859 -1.14818 -1.13090 3.00624 0.93947 -3.06258 -0.88693 1.19428 1.13883 -2.96871 -0.88750 -0.92992 1.24572 -2.95625 -0.97083 -3.02074 1.15414 1.07057 -0.97934 -3.08765 -3.12562 1.10765 -1.00065 3.12581 0.95454 -1.13221 -0.99815 3.11376 1.02701 0.99964 -1.17163 3.02480 2.80794 0.79761 -1.31549 -1.27122 3.00163 0.88854 0.71523 -1.29510 2.87499</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">0.000147 0.000042 0.009960 0.002397</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.848916e-06</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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">7 29 8 30 12 31 13 32 6 10 11 7 8 9 14 15 16 17 18 19 20 12 21 22 13 23 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.464 0.9986 1.4704 0.9898 1.4707 0.9905 1.4723 0.9905 1.5049 1.4834 1.485 1.5551 1.5637 1.5517 1.112 1.1017 1.1116 1.1027 1.1025 1.1044 1.1047 1.5474 1.1043 1.1113 1.5555 1.1065 1.1077 1.1111 1.1013 1.1032 1.109</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">7 8 12 13 6 6 10 5 5 5 7 7 8 1 1 1 6 6 14 2 2 2 6 6 16 6 6 6 18 18 19 5 5 5 12 12 21 5 5 5 13 13 23 3 3 3 10 10 25 4 4 4 11 11 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">29 30 31 32 10 11 11 7 8 9 8 9 9 6 14 15 14 15 15 6 16 17 16 17 17 18 19 20 19 20 20 12 21 22 21 22 22 13 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="55">105.6203 109.2224 109.3049 109.2382 118.7071 120.9592 113.5238 107.5417 111.9149 109.8255 109.6731 108.0053 109.7784 111.0201 110.6005 107.4981 110.3382 109.6468 107.6314 113.6231 111.0882 103.825 109.2519 110.3121 108.5386 110.3477 109.6108 112.8881 106.8886 108.615 108.291 111.9716 111.7618 110.1402 108.4125 108.5637 105.7499 117.755 109.9369 107.2317 109.2783 105.9252 106.0013 111.6877 111.5794 104.6735 109.9016 110.4076 108.4359 110.6343 104.3601 110.6553 110.7047 111.7165 108.5067</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-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 =   -0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="74">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">29 29 29 30 30 30 31 31 31 32 32 32 10 10 10 11 11 11 6 6 6 11 11 11 6 6 6 10 10 10 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">7 7 7 8 8 8 12 12 12 13 13 13 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="74">6 14 15 6 16 17 10 25 26 11 27 28 7 8 9 7 8 9 12 21 22 12 21 22 13 23 24 13 23 24 1 14 15 1 14 15 1 14 15 2 16 17 2 16 17 2 16 17 18 19 20 18 19 20 18 19 20 3 25 26 3 25 26 3 25 26 4 27 28 4 27 28 4 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="74">-30.0162 92.8182 -149.9375 72.5528 -51.1149 -167.5914 -67.7059 55.7466 172.8187 67.8016 -173.0958 -56.5654 -163.5764 75.9103 -46.2818 47.1977 -73.3157 164.4923 110.6332 -11.2228 -128.462 -97.9562 140.1879 22.9487 76.2217 -49.7754 -164.5794 -74.4745 159.5284 44.7244 53.7622 -69.2235 172.3956 175.6804 52.6947 -65.6861 -64.7113 172.303 53.9222 -175.3378 -50.6762 68.5583 65.3974 -169.9409 -50.7065 -53.1189 71.5428 -169.2228 -55.5842 -173.0398 66.159 61.4206 -56.035 -176.8362 -179.0377 63.5068 -57.2944 179.1167 54.7195 -64.8543 -57.1269 178.476 58.9022 57.3032 -67.0939 173.3323 160.9764 45.7853 -75.2649 -72.7053 172.1035 51.0533 41.0912 -74.0999</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.41226"
                                 y3="1.15149"
                                 z3="2.220409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.983153"
                                 y3="-0.162028"
                                 z3="-1.385597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.346329"
                                 y3="1.83316"
                                 z3="-1.319811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.153655"
                                 y3="-3.634161"
                                 z3="0.466814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.462054"
                                 y3="0.069509"
                                 z3="0.195752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.960314"
                                 y3="0.43516"
                                 z3="-0.108545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.809652"
                                 y3="0.251926"
                                 z3="1.183625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.589041"
                                 y3="-0.441565"
                                 z3="-1.23286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.0220"
                                 y3="1.91473"
                                 z3="-0.519911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.447115"
                                 y3="0.393127"
                                 z3="-0.877049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.696011"
                                 y3="-1.271737"
                                 z3="0.790742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.421219"
                                 y3="1.439942"
                                 z3="-0.298562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.581371"
                                 y3="-2.481439"
                                 z3="-0.157102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.758909"
                                 y3="-0.780476"
                                 z3="1.574943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.870172"
                                 y3="0.515721"
                                 z3="0.998044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.075363"
                                 y3="-0.30095"
                                 z3="-2.198293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.589031"
                                 y3="-1.521078"
                                 z3="-0.973263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.642259"
                                 y3="2.555362"
                                 z3="0.291614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.055829"
                                 y3="2.231421"
                                 z3="-0.700869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.434539"
                                 y3="2.137015"
                                 z3="-1.416956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.966513"
                                 y3="0.812554"
                                 z3="-1.788354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.012735"
                                 y3="-0.497828"
                                 z3="-1.223766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.008645"
                                 y3="-1.405023"
                                 z3="1.656993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.724314"
                                 y3="-1.263021"
                                 z3="1.228064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.963777"
                                 y3="1.065791"
                                 z3="0.584737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.908691"
                                 y3="2.386664"
                                 z3="-0.043268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.200729"
                                 y3="-2.364982"
                                 z3="-1.067823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.465881"
                                 y3="-2.690168"
                                 z3="-0.451671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.432696"
                                 y3="1.143552"
                                 z3="2.316605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.114241"
                                 y3="0.762831"
                                 z3="-1.688407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.986438"
                                 y3="1.119136"
                                 z3="-1.502851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.615147"
                                 y3="-3.916537"
                                 z3="1.233415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                        </bondArray>
                        <formula concise="C8H19NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">174.08989999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H19NO4/c1-8(6-12,7-13)9(2-4-10)3-5-11/h10-13H,2-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,13,7,8,6,5,3,4,1,2/E:(2,3)(4,5)(6,7)(10,11)(12,13)/rA:32OOOONCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s2s6;s6;s5;s5;s3s10;s4s11;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 4.146844 0.000000 5.970092 6.636825 0.000000 5.706266 5.709669 6.155603 0.000000 2.963608 3.797858 3.704921 3.777427 0.000000 2.478187 2.465638 4.687083 4.621610 1.499809 0.000000 1.429006 2.854709 5.945724 4.939299 2.483912 1.557130 0.000000 3.807117 1.430041 5.435054 4.539157 2.551298 1.558213 2.523688 0.000000 2.871270 2.984704 4.441710 6.041299 2.473748 1.536930 2.507458 2.526254 0.000000 4.283151 4.493784 2.424200 4.255718 1.491970 2.527465 3.856533 3.168841 2.922217 0.000000 3.515791 4.416351 4.595542 2.428047 1.485830 2.542760 2.958759 3.163165 3.850058 2.473349 0.000000 4.596083 5.740661 1.432968 5.285739 2.441467 3.532769 4.637729 4.527159 3.482840 1.542513 3.393542 0.000000 4.777583 4.426590 5.254774 1.430227 2.577999 3.299348 3.871153 3.166864 4.693477 3.087226 1.541081 4.333853 0.000000 2.066225 3.262828 6.424496 4.225458 2.749058 2.224782 1.105241 2.833280 3.492218 4.203356 2.623536 5.090555 3.371968 0.000000 2.005963 2.480696 6.764095 5.804732 3.456372 2.208752 1.108481 2.744927 2.770768 4.708500 3.994451 5.525775 4.714921 1.802178 0.000000 4.663476 2.078325 4.987737 4.814729 2.869206 2.218590 3.504600 1.102587 2.780117 2.930925 3.607565 4.343474 3.415518 3.864517 3.755644 0.000000 4.168142 1.990129 5.977356 3.749836 2.846667 2.229325 2.800783 1.110288 3.511670 3.590490 2.897465 5.030404 2.509792 2.659079 3.110615 1.803681 0.000000 2.506792 3.959423 4.362006 6.447185 2.721794 2.180950 2.732088 3.493134 1.101447 3.225913 4.084946 3.313211 5.202690 3.744550 3.102060 3.813887 4.371917 0.000000 3.180298 2.656573 5.452065 6.787439 3.437663 2.185762 2.744143 2.765097 1.096285 3.959922 4.697834 4.564236 5.427850 3.786688 2.548154 3.101047 3.791220 1.757311 0.000000 3.893279 3.432494 3.794302 6.275143 2.771153 2.210133 3.493926 2.831226 1.095085 2.621692 4.215645 3.145166 4.893815 4.383739 3.793828 2.639094 3.861523 1.771263 1.774901 0.000000 4.673716 4.088017 2.631481 4.989397 2.177905 2.583960 4.105369 2.900387 2.603445 1.112373 3.327037 2.174687 3.695904 4.612747 4.751029 2.361609 3.555421 3.154646 3.511461 1.963436 0.000000 5.129638 5.009775 2.687230 3.665060 2.177502 3.309563 4.579116 3.602227 3.940237 1.110828 2.528031 2.185821 2.668574 4.705099 5.459533 3.244197 3.752667 4.320572 4.927011 3.601232 1.769305 0.000000 2.978618 4.444462 5.521533 2.774280 2.124865 2.728054 2.505147 3.439782 4.101451 3.424019 1.113835 4.211714 2.185778 1.876443 3.522933 4.154188 3.079656 4.239409 4.800551 4.710797 4.207799 3.624659 0.000000 4.080773 5.495785 4.325383 2.554889 2.105850 3.446385 3.845251 4.208237 4.549259 2.692799 1.117467 3.181552 2.170149 3.533556 4.932153 4.528101 3.986313 4.588862 5.497398 4.818404 3.739124 2.584604 1.774166 0.000000 4.672523 6.384022 2.088661 5.037856 2.720755 4.034455 4.879208 5.128736 4.222246 2.211235 3.263317 1.102078 4.336937 5.166524 5.874382 5.091944 5.463270 3.912574 5.311113 4.086912 3.112034 2.572949 3.998432 2.715420 0.000000 4.204593 5.676955 2.000683 6.089384 2.742097 3.470421 4.459647 4.652756 3.006470 2.209623 3.943357 1.106410 5.047095 5.108882 5.236630 4.557629 5.326293 2.578362 4.021686 2.727649 2.531965 3.118444 4.569240 3.869171 1.803414 0.000000 5.477751 4.739077 4.721387 1.992020 2.840600 3.664849 4.580351 3.392578 4.853521 2.775656 2.214540 4.069251 1.107510 4.272508 5.398008 3.273956 2.916141 5.427196 5.645064 4.802496 3.266612 2.042042 3.125253 2.599915 4.196367 4.912134 0.000000 4.774304 3.687868 5.978889 2.087495 2.982623 3.182746 3.624339 2.632102 4.638859 3.653383 2.214843 5.041488 1.107734 3.070181 4.261457 3.021675 1.703025 5.300865 5.178038 4.922850 4.013419 3.397944 2.514605 3.107284 5.190754 5.619574 1.806372 0.000000 0.984308 4.681417 5.289623 5.363281 2.540111 2.580998 1.993652 4.055667 2.997969 3.781039 3.071784 3.882239 4.504233 2.451691 2.841490 4.783713 4.388689 2.477441 3.594881 3.863476 4.349487 4.605267 2.669289 3.410162 3.813324 3.549144 5.141230 4.728833 0.000000 4.280962 0.981958 6.558996 6.495649 4.101297 2.691233 3.195551 1.996078 2.658896 4.647682 4.980328 5.747301 5.150508 3.855927 2.708810 2.355555 2.837946 3.639278 2.062092 3.023718 4.082281 5.300098 5.063962 6.001791 6.496251 5.529300 5.365380 4.523995 4.834848 0.000000 6.558174 7.087336 0.976255 5.873506 4.050710 5.184811 6.447004 5.796089 5.165616 2.714199 4.669449 2.000785 5.135140 6.788988 7.323366 5.303029 6.191692 5.167948 6.195913 4.537454 3.048844 2.566703 5.672639 4.271975 2.325232 2.837964 4.482020 5.953060 5.841026 7.112034 0.000000 5.547020 5.822656 6.858377 0.978470 4.121740 4.818734 4.822677 4.797540 6.305401 4.870260 2.682809 5.856681 1.998546 3.948121 5.643382 5.263736 3.932690 6.659845 6.976601 6.691173 5.623064 4.436053 2.618199 2.876009 5.546209 6.559994 2.836534 2.347790 5.279752 6.658969 6.649117 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6831905 0.5808804 0.4287975</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="48">-9.95142 -9.94951 -9.94709 -9.94331 -9.93913 -9.93541 -9.93170 -9.89274 -0.95098 -0.94888 -0.94193 -0.93401 -0.85345 -0.72357 -0.69337 -0.64506 -0.63289 -0.61774 -0.58481 -0.56472 -0.51005 -0.48301 -0.47472 -0.46745 -0.45615 -0.44753 -0.42908 -0.41053 -0.40391 -0.39520 -0.38991 -0.37498 -0.37026 -0.36327 -0.34889 -0.34069 -0.32756 -0.32357 -0.31446 -0.28697 -0.27934 -0.27541 -0.27174 -0.24022 -0.22876 -0.22462 -0.21453 -0.17546</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="115">0.01626 0.03315 0.03491 0.04546 0.06537 0.08035 0.08784 0.08894 0.09648 0.10591 0.10833 0.11668 0.13323 0.13989 0.14217 0.14948 0.15326 0.15529 0.16865 0.17668 0.17946 0.18551 0.18770 0.19918 0.20761 0.21327 0.22134 0.23143 0.25189 0.26474 0.27381 0.28413 0.29594 0.30301 0.31297 0.31958 0.33344 0.33522 0.35484 0.36493 0.37048 0.38042 0.38851 0.40081 0.40787 0.41846 0.42948 0.46656 0.47060 0.47520 0.48633 0.49941 0.53059 0.55476 0.60499 0.63648 0.64472 0.65467 0.66410 0.67505 0.70007 0.75850 0.79491 0.80048 0.81126 0.82776 0.84422 0.85128 0.86406 0.87544 0.88997 0.89754 0.92013 0.94735 0.95389 0.96966 0.97838 1.00154 1.03160 1.04395 1.05566 1.06006 1.09771 1.10982 1.11615 1.14981 1.16577 1.17194 1.17803 1.19934 1.20816 1.22564 1.28177 1.30838 1.33735 1.38153 1.42699 1.49864 1.65018 1.65974 1.72764 1.75340 22.42888 22.49913 22.50631 22.57956 22.61087 22.63486 22.65373 22.67029 31.53914 41.48131 41.48565 41.51633 41.52613</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="168">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="168">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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="168">-18.76789 -18.76470 -18.75855 -18.75069 -14.00929 -9.95142 -9.94951 -9.94709 -9.94331 -9.93913 -9.93541 -9.93170 -9.89274 -0.95098 -0.94888 -0.94193 -0.93401 -0.85345 -0.72357 -0.69337 -0.64506 -0.63289 -0.61774 -0.58481 -0.56472 -0.51005 -0.48301 -0.47472 -0.46745 -0.45615 -0.44753 -0.42908 -0.41053 -0.40391 -0.39520 -0.38991 -0.37498 -0.37026 -0.36327 -0.34889 -0.34069 -0.32756 -0.32357 -0.31446 -0.28697 -0.27934 -0.27541 -0.27174 -0.24022 -0.22876 -0.22462 -0.21453 -0.17546 0.01626 0.03315 0.03491 0.04546 0.06537 0.08035 0.08784 0.08894 0.09648 0.10591 0.10833 0.11668 0.13323 0.13989 0.14217 0.14948 0.15326 0.15529 0.16865 0.17668 0.17946 0.18551 0.18770 0.19918 0.20761 0.21327 0.22134 0.23143 0.25189 0.26474 0.27381 0.28413 0.29594 0.30301 0.31297 0.31958 0.33344 0.33522 0.35484 0.36493 0.37048 0.38042 0.38851 0.40081 0.40787 0.41846 0.42948 0.46656 0.47060 0.47520 0.48633 0.49941 0.53059 0.55476 0.60499 0.63648 0.64472 0.65467 0.66410 0.67505 0.70007 0.75850 0.79491 0.80048 0.81126 0.82776 0.84422 0.85128 0.86406 0.87544 0.88997 0.89754 0.92013 0.94735 0.95389 0.96966 0.97838 1.00154 1.03160 1.04395 1.05566 1.06006 1.09771 1.10982 1.11615 1.14981 1.16577 1.17194 1.17803 1.19934 1.20816 1.22564 1.28177 1.30838 1.33735 1.38153 1.42699 1.49864 1.65018 1.65974 1.72764 1.75340 22.42888 22.49913 22.50631 22.57956 22.61087 22.63486 22.65373 22.67029 31.53914 41.48131 41.48565 41.51633 41.52613</array>
                     <matrix cols="168"
                             dataType="xsd:double"
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                            size="168">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  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  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="168">1.13228 0.85953 0.94293 0.89233 1.05922 1.22192 1.18184 0.26624 0.44810 0.42183 1.13229 0.85951 0.94331 0.89684 1.04478 1.08926 1.32730 0.32112 0.30000 0.50936 1.13229 0.85956 0.94349 0.89001 1.11876 1.16369 1.18087 0.32222 0.40400 0.40996 1.13229 0.85953 0.94416 0.89236 1.20420 1.13394 1.12308 0.43419 0.37289 0.32494 1.15937 0.83093 0.81912 0.78033 0.91689 1.02700 1.07030 0.08315 0.22213 0.24520 1.17444 0.81395 0.73672 0.47307 0.78639 0.87683 0.87720 0.01374 -0.01133 0.02194 1.17438 0.81413 0.74232 0.61425 0.93562 0.86324 0.79661 0.20294 0.14733 0.08966 1.17439 0.81410 0.74286 0.62246 0.72827 0.93868 0.92939 0.05023 0.18011 0.18255 1.17419 0.81422 0.72256 0.70240 0.92357 0.87308 0.93282 0.20704 0.13706 0.23775 1.17435 0.81413 0.73563 0.63465 0.85636 0.91630 0.85759 0.11480 0.12184 0.14486 1.17435 0.81413 0.73395 0.64006 0.94682 0.79753 0.88472 0.22636 0.08661 0.15890 1.17444 0.81417 0.75144 0.58802 0.82886 0.92985 0.82313 0.13477 0.19920 0.10981 1.17439 0.81423 0.74771 0.58482 0.92958 0.77384 0.89339 0.21084 0.05609 0.12150 0.52144 0.29188 0.51106 0.24661 0.51959 0.28276 0.51878 0.27454 0.50686 0.24103 0.51500 0.28588 0.51600 0.26191 0.51249 0.26344 0.51600 0.28334 0.51481 0.26528 0.50887 0.25758 0.51866 0.28146 0.51629 0.24674 0.51690 0.26969 0.52067 0.28949 0.48592 0.17075 0.49269 0.17292 0.49686 0.16695 0.49468 0.16816</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.9182 -1.0152 -0.5598</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4789</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-88.3071 -90.3031 -83.0523</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.8876 4.7429 -6.0589</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.0863 -3.0822 4.1685 -2.8876 4.7429 -6.0589</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">30.5486 13.3671 12.4925 -50.6664 5.5129 1.7764 12.7453 -15.4469 29.6851 32.1353</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1586.0922 -1471.4478 -685.8752 -121.4214 27.6898 56.4534 5.7805 116.0269 30.2869 -624.6690 -405.7601 -322.1433 16.4478 73.0367 -18.3661</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.132316"
                                 y3="0.913385"
                                 z3="2.300836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.071646"
                                 y3="0.053938"
                                 z3="-1.604975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.434611"
                                 y3="1.888093"
                                 z3="-1.237287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.312525"
                                 y3="-3.677685"
                                 z3="0.567408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.393839"
                                 y3="0.013778"
                                 z3="0.089523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.032602"
                                 y3="0.435028"
                                 z3="-0.139688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.80296"
                                 y3="0.227149"
                                 z3="1.195097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.712043"
                                 y3="-0.398466"
                                 z3="-1.274941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.085053"
                                 y3="1.944927"
                                 z3="-0.493616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.428486"
                                 y3="0.442696"
                                 z3="-0.883061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.712166"
                                 y3="-1.269071"
                                 z3="0.766397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.399187"
                                 y3="1.482861"
                                 z3="-0.274685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.553443"
                                 y3="-2.580428"
                                 z3="-0.055068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.909489"
                                 y3="-0.857677"
                                 z3="1.414939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.816152"
                                 y3="0.651047"
                                 z3="1.107931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.059202"
                                 y3="-0.392832"
                                 z3="-2.174656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.853303"
                                 y3="-1.442983"
                                 z3="-0.95079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.592915"
                                 y3="2.540396"
                                 z3="0.293013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.136787"
                                 y3="2.27889"
                                 z3="-0.538105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.606617"
                                 y3="2.176076"
                                 z3="-1.46217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.979403"
                                 y3="0.875832"
                                 z3="-1.794233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.018903"
                                 y3="-0.434391"
                                 z3="-1.225387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.133253"
                                 y3="-1.353957"
                                 z3="1.705512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.777358"
                                 y3="-1.225896"
                                 z3="1.067175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.845216"
                                 y3="1.082151"
                                 z3="0.660743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.862627"
                                 y3="2.413888"
                                 z3="-0.03369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.00316"
                                 y3="-2.470253"
                                 z3="-1.056441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.512282"
                                 y3="-2.86189"
                                 z3="-0.176843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.161241"
                                 y3="0.913187"
                                 z3="2.067998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.01959"
                                 y3="0.913317"
                                 z3="-2.093313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.035423"
                                 y3="1.120771"
                                 z3="-1.414346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.893998"
                                 y3="-3.913784"
                                 z3="1.433521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                        </bondArray>
                        <formula concise="C8H19NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">174.08989999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H19NO4/c1-8(6-12,7-13)9(2-4-10)3-5-11/h10-13H,2-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,13,7,8,6,5,3,4,1,2/E:(2,3)(4,5)(6,7)(10,11)(12,13)/rA:32OOOONCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s2s6;s6;s5;s5;s3s10;s4s11;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 4.444661 0.000000 5.858771 6.769838 0.000000 5.482695 6.153472 6.223991 0.000000 2.833434 3.857787 3.810483 3.833961 0.000000 2.488962 2.539685 4.824118 4.786858 1.504900 0.000000 1.464016 3.078956 6.008942 5.034677 2.468552 1.555094 0.000000 3.852691 1.470412 5.631858 4.826546 2.542921 1.563698 2.549657 0.000000 2.979140 2.959309 4.580790 6.203863 2.501301 1.551712 2.513544 2.548544 0.000000 4.112962 4.574220 2.497837 4.369765 1.483370 2.570917 3.848045 3.274759 2.954022 0.000000 3.243414 4.657360 4.625381 2.490270 1.484989 2.601761 2.957756 3.286611 3.891968 2.482735 0.000000 4.407848 5.808744 1.470687 5.340523 2.512424 3.590731 4.625485 4.630563 3.521557 1.547360 3.391610 0.000000 4.538591 4.741663 5.446692 1.472296 2.603130 3.408178 3.872730 3.373645 4.832787 3.254312 1.555524 4.468257 0.000000 2.127316 3.361775 6.567569 4.364874 2.796691 2.203834 1.111992 2.735931 3.489537 4.256037 2.731836 5.186293 3.345867 0.000000 2.080180 2.789566 6.789874 6.006335 3.427435 2.187298 1.101747 2.828183 2.689942 4.693018 4.031443 5.459241 4.811359 1.786768 0.000000 4.662788 2.138709 5.125977 4.892266 2.720876 2.197079 3.506108 1.111630 2.879529 2.924879 3.543351 4.369047 3.446571 3.718099 3.866774 0.000000 4.079873 2.037914 6.256212 4.161885 2.872986 2.204169 2.719689 1.102745 3.503877 3.785567 3.092023 5.205896 2.808652 2.437706 3.090368 1.797572 0.000000 2.639976 3.991107 4.357555 6.509264 2.720090 2.193884 2.762078 3.513948 1.102528 3.141585 4.054549 3.223870 5.259100 3.813002 3.029276 3.861430 4.359235 0.000000 3.306532 2.638671 5.628681 6.971420 3.453798 2.185815 2.706487 2.809194 1.104380 4.025143 4.733528 4.612820 5.575270 3.701905 2.412644 3.313245 3.755398 1.772761 0.000000 4.003869 3.255800 4.057713 6.486047 2.843272 2.227481 3.505799 2.808076 1.104730 2.735255 4.309843 3.305378 5.094115 4.379371 3.716609 2.704027 3.861778 1.792647 1.790499 0.000000 4.607642 4.137914 2.713468 5.140315 2.152803 2.641967 4.135025 3.022810 2.663934 1.104318 3.350948 2.166401 3.892540 4.652906 4.783234 2.431079 3.756664 3.098314 3.641026 2.077585 0.000000 4.917412 5.127987 2.719983 3.772537 2.137915 3.353553 4.571982 3.731448 3.978843 1.111333 2.524175 2.173547 2.850034 4.752132 5.477255 3.221424 4.010816 4.239869 5.010391 3.709982 1.766587 0.000000 2.664004 4.817974 5.483605 2.843532 2.133079 2.822136 2.551341 3.633344 4.147658 3.406802 1.106474 4.135598 2.186421 2.122150 3.616094 4.171501 3.318173 4.205764 4.835750 4.800287 4.235109 3.604366 0.000000 3.816366 5.682536 4.213545 2.545016 2.099219 3.480096 3.866056 4.283232 4.547921 2.590237 1.107685 3.086198 2.142932 3.721474 4.962350 4.387430 4.159449 4.516910 5.493722 4.863573 3.638908 2.437348 1.768321 0.000000 4.305711 6.418719 2.144632 5.001389 2.734404 4.012098 4.756270 5.167950 4.186160 2.190743 3.176368 1.111096 4.379394 5.190276 5.695342 5.045745 5.572201 3.752659 5.262107 4.197449 3.090425 2.557378 3.792217 2.575381 0.000000 4.083039 5.690813 2.048472 6.145827 2.816567 3.508486 4.441653 4.714690 3.019979 2.189865 3.940544 1.101266 5.163101 5.199089 5.128537 4.582412 5.433660 2.480409 4.033357 2.862564 2.499042 3.091482 4.495800 3.803577 1.794782 0.000000 5.223082 4.824571 4.993981 2.047067 2.802662 3.664072 4.496634 3.422335 4.916424 2.948938 2.202329 4.264638 1.103237 4.146281 5.386481 3.133595 3.037405 5.429096 5.716844 4.934002 3.426542 2.281449 3.103424 2.580224 4.354476 5.063550 0.000000 4.558074 4.134243 6.266168 2.132921 3.026792 3.337931 3.618043 2.951899 4.851176 3.896873 2.219470 5.230974 1.108973 2.915961 4.393084 3.222829 2.100150 5.423279 5.403439 5.200199 4.337239 3.660478 2.496766 3.076770 5.246885 5.787445 1.795450 0.000000 0.998600 4.764399 4.980512 5.049739 2.243081 2.421112 1.981880 3.911607 2.912007 3.384869 2.686868 3.516885 4.150124 2.572707 2.835314 4.529033 4.186609 2.446369 3.543967 3.775624 4.027318 4.173174 2.314749 3.055403 3.323807 3.281042 4.750328 4.406104 0.000000 4.782296 0.989805 6.583288 6.850106 4.150354 2.827283 3.572766 2.024891 2.713980 4.633743 5.183316 5.744122 5.396967 4.083696 3.218406 2.357067 2.866659 3.772358 2.250068 2.795594 4.010337 5.287346 5.432497 6.129896 6.481456 5.507250 5.357814 4.920532 5.048433 0.000000 6.367976 7.189222 0.990509 5.862312 4.092456 5.270662 6.457126 5.946502 5.267471 2.745573 4.637998 2.026624 5.260295 6.874670 7.316189 5.368824 6.439319 5.133413 6.340758 4.760724 3.089267 2.553545 5.575368 4.094344 2.392505 2.880869 4.713616 6.170465 5.457270 7.090645 0.000000 5.306576 6.379782 6.873843 0.990484 4.181176 5.009884 4.947500 5.146327 6.477267 4.962977 2.733609 5.857246 2.027243 4.147249 5.891426 5.406573 4.397438 6.720722 7.170926 6.908203 5.776340 4.521214 2.684293 2.852942 5.418838 6.567372 2.880210 2.382724 4.981540 7.145322 6.582222 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6537459 0.5662868 0.4175676</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= 166 166 166 166 166 MxSgAt= 32 MxSgA2= 32.</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 6786 NPrTT= 33741 LenC2= 6417 LenP2D= 21619.</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= 168 RedAO= T EigKep= 3.39D-03 NBF= 168</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168</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= 165 166 166 166 166 MxSgAt= 32 MxSgA2= 32.</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">-670.675794674031</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.727956521283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052161847252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.956979100478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.229022579195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.968810589673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011831489195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.973159494161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004348904488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.973385287315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000225793154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.973391332149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006044833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.973380339386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010992762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.973380590428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000251041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.973380637241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.973380688465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.973380691158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.973380691325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.973380691340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.973380691328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</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">-670.973380691</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.683280807444e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.428765127524e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.160272067390e+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=103288928.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      105302 IEndB=      105302 NGot=   939524096 MDV=   838648489</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   838648489 LenY=   838619824</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=  14196 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">3.61245065e-01 -3.99411628e-01 -2.20226506e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001754902 0.016275863 0.018210312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026857216 -0.000095930 -0.004623056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015216822 0.018327684 -0.016894961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015965077 -0.021581250 0.004636366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005761414 -0.008155902 -0.006516474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002132787 -0.006118418 0.000798005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008745252 0.001039257 -0.004948939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003852759 -0.009239956 0.004806227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002416669 0.006343276 0.004488055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000988227 0.009624986 0.011700592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003377758 0.009344005 0.007021944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006277101 0.001986033 -0.004621783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000821901 0.001364845 -0.006219111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004065376 -0.005361259 -0.005573332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004854447 -0.005995750 -0.003952358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008306655 -0.000412259 -0.002544475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002633788 0.008776194 -0.001405246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000561555 -0.000298419 0.001397306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006005131 0.001856440 -0.000641955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001349634 0.000127925 -0.005100880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003236951 -0.001580351 0.005267446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000098770 0.000676053 0.003078574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004472108 -0.001262755 -0.004076255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004382500 -0.003114419 -0.004799069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003601426 -0.004021425 0.006795918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003339932 -0.006555474 0.002769879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005110687 0.004384936 0.000927749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002557654 0.000848464 -0.000562013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007827056 -0.001667764 -0.001645399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001755885 0.005590805 -0.002942263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007494116 -0.008128383 -0.002681771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004811239 -0.002977052 0.007850963</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.026857216</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007177732</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">-670.989897468676</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.989955694477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058225801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.989953010028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002684449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.989957414309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004404280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.989957446912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.989957455130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.989957455358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.989957455406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.989957455398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-670.989957455</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.678126378438e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.406050006208e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.149156134733e+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=103288928.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      105302 IEndB=      105302 NGot=   939524096 MDV=   838648489</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   838648489 LenY=   838619824</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=  14196 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="168">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="168">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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.678126378438D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1913.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-20T17:11:55.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O N C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.426242 -0.423785 -0.424845 -0.421595 -0.154421 0.237053 -0.380471 -0.363047 -0.724686 -0.370506 -0.463425 -0.353672 -0.306400 0.186680 0.242335 0.197656 0.206681 0.252117 0.199124 0.222090 0.224075 0.200659 0.219913 0.233547 0.199885 0.236965 0.213412 0.189831 0.343331 0.334395 0.336182 0.337164</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O N C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.441225 -0.436004 -0.432998 -0.432323 -0.190343 0.241517 -0.352075 -0.377288 -0.736713 -0.379228 -0.451995 -0.328923 -0.310928 0.182085 0.239557 0.200094 0.213239 0.245846 0.223611 0.212575 0.223047 0.206985 0.245666 0.231957 0.191979 0.236163 0.215719 0.192134 0.350229 0.344016 0.335648 0.337977</array>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.90434632e-01 -3.57249153e-01 -4.59399587e-01</array>
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                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.7439 4.5603 -7.0925</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.9246 -1.8455 3.7701 -3.7439 4.5603 -7.0925</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">27.9235 17.6425 -1.5366 -56.2719 2.0427 9.9633 11.2309 -16.2753 30.7597 27.8476</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1700.2824 -1523.8723 -735.3403 -114.8705 -34.7190 46.1608 23.7094 90.2368 34.1108 -638.6937 -404.5493 -315.1329 30.7230 67.2472 -31.6333</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">-670.9899575</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.954E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.996E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.4309026,-1.3721105,2.803013,-2.7834694,3.3904419,-5.2730717</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H19N1O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2904346 -0.3572492 -0.4593996</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="-1.13231627"
                        y3="0.91338543"
                        z3="2.30083646">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000131690 -0.000032623 -0.000025522</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000023642 0.000083781 0.000046024</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000071042 -0.000008334 0.000018187</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000050769 -0.000007479 0.000031114</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000102876 0.000271729 0.000258343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000087578 -0.000106591 -0.000146513</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000004904 0.000010573 0.000041592</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000147445 -0.000038508 0.000064074</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000069538 0.000018778 -0.000051254</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000205834 -0.000033680 -0.000089891</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000077641 -0.000182240 -0.000190948</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000076459 -0.000036710 -0.000019061</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000003134 0.000059624 0.000084389</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000000345 0.000009783 0.000032128</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000000874 0.000008515 0.000091848</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000019389 -0.000027896 -0.000000716</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000027883 0.000043198 -0.000034884</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000070945 -0.000044322 -0.000001245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000015798 0.000061520 -0.000003366</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000032601 -0.000008578 0.000008104</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001290 -0.000013508 0.000059069</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000013392 -0.000002877 0.000015565</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000047085 0.000023370 -0.000024753</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000022362 -0.000001519 0.000002749</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000027071 0.000010415 -0.000021807</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000028565 -0.000011440 -0.000019278</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000623 -0.000000072 0.000021337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000008096 -0.000038303 -0.000002015</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000030897 0.000023888 -0.000068517</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000049918 -0.000051473 -0.000064261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000001351 0.000027665 -0.000023043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000037602 -0.000006686 0.000012553</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.07164642"
                        y3="0.05393838"
                        z3="-1.60497512"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.43461136"
                        y3="1.88809348"
                        z3="-1.23728711"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.31252528"
                        y3="-3.67768469"
                        z3="0.56740825"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.39383877"
                        y3="0.01377775"
                        z3="0.08952289"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.03260184"
                        y3="0.43502814"
                        z3="-0.13968835"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.80296025"
                        y3="0.22714908"
                        z3="1.19509718"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.71204312"
                        y3="-0.39846572"
                        z3="-1.27494148"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.08505269"
                        y3="1.94492704"
                        z3="-0.49361615"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.42848641"
                        y3="0.44269572"
                        z3="-0.88306069"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.71216622"
                        y3="-1.26907146"
                        z3="0.76639718"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.39918693"
                        y3="1.48286067"
                        z3="-0.27468482"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.5534431"
                        y3="-2.58042813"
                        z3="-0.05506846"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.90948884"
                        y3="-0.85767705"
                        z3="1.41493889"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.81615248"
                        y3="0.65104685"
                        z3="1.10793149"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.05920182"
                        y3="-0.39283249"
                        z3="-2.17465649"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.8533032"
                        y3="-1.44298323"
                        z3="-0.95078953"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.59291522"
                        y3="2.54039561"
                        z3="0.29301269"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.13678667"
                        y3="2.27889036"
                        z3="-0.53810516"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.60661671"
                        y3="2.17607638"
                        z3="-1.46216987"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.97940329"
                        y3="0.87583215"
                        z3="-1.7942327"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.0189033"
                        y3="-0.43439139"
                        z3="-1.22538728"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.13325274"
                        y3="-1.35395661"
                        z3="1.70551244"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.77735849"
                        y3="-1.22589569"
                        z3="1.06717539"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.84521584"
                        y3="1.0821512"
                        z3="0.66074288"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.86262724"
                        y3="2.41388798"
                        z3="-0.03369031"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.00316044"
                        y3="-2.47025307"
                        z3="-1.05644092"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.51228208"
                        y3="-2.86189038"
                        z3="-0.17684251"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.16124054"
                        y3="0.91318741"
                        z3="2.06799794"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.01958992"
                        y3="0.91331652"
                        z3="-2.09331315"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.03542346"
                        y3="1.12077144"
                        z3="-1.41434584"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.89399822"
                        y3="-3.91378367"
                        z3="1.43352125"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">174.08989999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H19NO4/c1-8(6-12,7-13)9(2-4-10)3-5-11/h10-13H,2-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,13,7,8,6,5,3,4,1,2/E:(2,3)(4,5)(6,7)(10,11)(12,13)/rA:32OOOONCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s2s6;s6;s5;s5;s3s10;s4s11;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s2;s3;s4;/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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000243558</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H19NO4)]</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="-1.13232"
                        y3="0.91339"
                        z3="2.30084"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.07165"
                        y3="0.05394"
                        z3="-1.60498"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.43461"
                        y3="1.88809"
                        z3="-1.23729"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.31253"
                        y3="-3.67769"
                        z3="0.56741"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.39384"
                        y3="0.01378"
                        z3="0.08952"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.0326"
                        y3="0.43503"
                        z3="-0.13969"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.80296"
                        y3="0.22715"
                        z3="1.1951"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.71204"
                        y3="-0.39847"
                        z3="-1.27494"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.08505"
                        y3="1.94493"
                        z3="-0.49362"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.42849"
                        y3="0.4427"
                        z3="-0.88306"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.71217"
                        y3="-1.26907"
                        z3="0.7664"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.39919"
                        y3="1.48286"
                        z3="-0.27469"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.55344"
                        y3="-2.58043"
                        z3="-0.05507"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.90949"
                        y3="-0.85768"
                        z3="1.41494"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.81615"
                        y3="0.65105"
                        z3="1.10793"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.0592"
                        y3="-0.39283"
                        z3="-2.17466"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.8533"
                        y3="-1.44298"
                        z3="-0.95079"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.59292"
                        y3="2.5404"
                        z3="0.29301"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.13679"
                        y3="2.27889"
                        z3="-0.53811"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.60662"
                        y3="2.17608"
                        z3="-1.46217"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.9794"
                        y3="0.87583"
                        z3="-1.79423"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.0189"
                        y3="-0.43439"
                        z3="-1.22539"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.13325"
                        y3="-1.35396"
                        z3="1.70551"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.77736"
                        y3="-1.2259"
                        z3="1.06717"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.84522"
                        y3="1.08215"
                        z3="0.66074"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.86263"
                        y3="2.41389"
                        z3="-0.03369"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.00316"
                        y3="-2.47025"
                        z3="-1.05644"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.51228"
                        y3="-2.86189"
                        z3="-0.17684"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.16124"
                        y3="0.91319"
                        z3="2.0680"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.01959"
                        y3="0.91332"
                        z3="-2.09331"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.03542"
                        y3="1.12077"
                        z3="-1.41435"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.8940"
                        y3="-3.91378"
                        z3="1.43352"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
               </bondArray>
               <formula concise="C8H19NO4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">174.08989999999994</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/C8H19NO4/c1-8(6-12,7-13)9(2-4-10)3-5-11/h10-13H,2-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,13,7,8,6,5,3,4,1,2/E:(2,3)(4,5)(6,7)(10,11)(12,13)/rA:32OOOONCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s2s6;s6;s5;s5;s3s10;s4s11;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s2;s3;s4;/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-28467.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=000243558-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">000243558</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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">0.000551 0.000105 0.069832 0.021844</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">-1.636496e-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">918.0913540342</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">168</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">388</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">168</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">53</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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="-1.132316"
                                 y3="0.913385"
                                 z3="2.300836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.071646"
                                 y3="0.053938"
                                 z3="-1.604975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.434611"
                                 y3="1.888093"
                                 z3="-1.237287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.312525"
                                 y3="-3.677685"
                                 z3="0.567408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.393839"
                                 y3="0.013778"
                                 z3="0.089523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.032602"
                                 y3="0.435028"
                                 z3="-0.139688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.80296"
                                 y3="0.227149"
                                 z3="1.195097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.712043"
                                 y3="-0.398466"
                                 z3="-1.274941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.085053"
                                 y3="1.944927"
                                 z3="-0.493616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.428486"
                                 y3="0.442696"
                                 z3="-0.883061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.712166"
                                 y3="-1.269071"
                                 z3="0.766397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.399187"
                                 y3="1.482861"
                                 z3="-0.274685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.553443"
                                 y3="-2.580428"
                                 z3="-0.055068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.909489"
                                 y3="-0.857677"
                                 z3="1.414939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.816152"
                                 y3="0.651047"
                                 z3="1.107931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.059202"
                                 y3="-0.392832"
                                 z3="-2.174656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.853303"
                                 y3="-1.442983"
                                 z3="-0.95079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.592915"
                                 y3="2.540396"
                                 z3="0.293013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.136787"
                                 y3="2.27889"
                                 z3="-0.538105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.606617"
                                 y3="2.176076"
                                 z3="-1.46217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.979403"
                                 y3="0.875832"
                                 z3="-1.794233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.018903"
                                 y3="-0.434391"
                                 z3="-1.225387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.133253"
                                 y3="-1.353957"
                                 z3="1.705512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.777358"
                                 y3="-1.225896"
                                 z3="1.067175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.845216"
                                 y3="1.082151"
                                 z3="0.660743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.862627"
                                 y3="2.413888"
                                 z3="-0.03369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.00316"
                                 y3="-2.470253"
                                 z3="-1.056441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.512282"
                                 y3="-2.86189"
                                 z3="-0.176843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.161241"
                                 y3="0.913187"
                                 z3="2.067998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.01959"
                                 y3="0.913317"
                                 z3="-2.093313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.035423"
                                 y3="1.120771"
                                 z3="-1.414346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.893998"
                                 y3="-3.913784"
                                 z3="1.433521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                        </bondArray>
                        <formula concise="C8H19NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">174.08989999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H19NO4/c1-8(6-12,7-13)9(2-4-10)3-5-11/h10-13H,2-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,13,7,8,6,5,3,4,1,2/E:(2,3)(4,5)(6,7)(10,11)(12,13)/rA:32OOOONCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s2s6;s6;s5;s5;s3s10;s4s11;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 4.444661 0.000000 5.858771 6.769837 0.000000 5.482695 6.153472 6.223991 0.000000 2.833434 3.857787 3.810482 3.833961 0.000000 2.488961 2.539684 4.824118 4.786858 1.504900 0.000000 1.464016 3.078956 6.008941 5.034677 2.468552 1.555094 0.000000 3.852690 1.470412 5.631857 4.826545 2.542921 1.563698 2.549656 0.000000 2.979140 2.959309 4.580790 6.203863 2.501301 1.551712 2.513544 2.548544 0.000000 4.112962 4.574219 2.497836 4.369765 1.483369 2.570917 3.848044 3.274759 2.954022 0.000000 3.243413 4.657359 4.625380 2.490271 1.484989 2.601761 2.957755 3.286610 3.891968 2.482735 0.000000 4.407848 5.808744 1.470686 5.340523 2.512424 3.590732 4.625485 4.630563 3.521557 1.547361 3.391610 0.000000 4.538590 4.741663 5.446692 1.472296 2.603130 3.408178 3.872730 3.373644 4.832787 3.254313 1.555524 4.468257 0.000000 2.127316 3.361775 6.567569 4.364874 2.796691 2.203834 1.111992 2.735930 3.489537 4.256037 2.731836 5.186293 3.345867 0.000000 2.080180 2.789565 6.789872 6.006335 3.427435 2.187297 1.101747 2.828182 2.689941 4.693017 4.031442 5.459240 4.811358 1.786768 0.000000 4.662786 2.138708 5.125976 4.892266 2.720876 2.197079 3.506107 1.111630 2.879528 2.924879 3.543350 4.369047 3.446571 3.718099 3.866773 0.000000 4.079873 2.037913 6.256211 4.161885 2.872986 2.204169 2.719689 1.102744 3.503876 3.785566 3.092023 5.205896 2.808652 2.437707 3.090368 1.797571 0.000000 2.639976 3.991108 4.357555 6.509265 2.720090 2.193885 2.762078 3.513949 1.102528 3.141585 4.054549 3.223870 5.259100 3.813002 3.029276 3.861430 4.359235 0.000000 3.306532 2.638671 5.628681 6.971420 3.453798 2.185815 2.706487 2.809194 1.104380 4.025143 4.733528 4.612820 5.575270 3.701905 2.412643 3.313244 3.755398 1.772761 0.000000 4.003868 3.255800 4.057712 6.486047 2.843272 2.227481 3.505798 2.808075 1.104730 2.735255 4.309842 3.305378 5.094115 4.379371 3.716608 2.704026 3.861777 1.792647 1.790499 0.000000 4.607641 4.137913 2.713468 5.140315 2.152803 2.641967 4.135024 3.022810 2.663935 1.104317 3.350948 2.166402 3.892540 4.652906 4.783233 2.431078 3.756664 3.098315 3.641026 2.077585 0.000000 4.917411 5.127986 2.719982 3.772538 2.137914 3.353553 4.571981 3.731448 3.978842 1.111333 2.524174 2.173547 2.850034 4.752132 5.477253 3.221423 4.010815 4.239869 5.010390 3.709981 1.766587 0.000000 2.664004 4.817974 5.483605 2.843532 2.133079 2.822135 2.551341 3.633343 4.147658 3.406802 1.106473 4.135598 2.186420 2.122150 3.616094 4.171500 3.318173 4.205765 4.835750 4.800286 4.235108 3.604365 0.000000 3.816365 5.682535 4.213545 2.545016 2.099219 3.480095 3.866055 4.283231 4.547921 2.590238 1.107685 3.086199 2.142931 3.721474 4.962349 4.387429 4.159448 4.516910 5.493722 4.863572 3.638908 2.437348 1.768320 0.000000 4.305711 6.418719 2.144632 5.001389 2.734403 4.012098 4.756270 5.167950 4.186161 2.190744 3.176367 1.111097 4.379394 5.190276 5.695342 5.045745 5.572201 3.752659 5.262107 4.197450 3.090426 2.557377 3.792217 2.575381 0.000000 4.083039 5.690813 2.048473 6.145827 2.816567 3.508486 4.441652 4.714690 3.019979 2.189865 3.940544 1.101266 5.163101 5.199089 5.128536 4.582412 5.433660 2.480408 4.033357 2.862565 2.499042 3.091481 4.495800 3.803578 1.794782 0.000000 5.223081 4.824570 4.993980 2.047067 2.802662 3.664072 4.496633 3.422334 4.916423 2.948938 2.202329 4.264639 1.103237 4.146281 5.386480 3.133595 3.037405 5.429096 5.716843 4.934002 3.426541 2.281449 3.103424 2.580223 4.354476 5.063550 0.000000 4.558074 4.134242 6.266167 2.132921 3.026792 3.337931 3.618042 2.951898 4.851175 3.896872 2.219470 5.230974 1.108972 2.915961 4.393084 3.222829 2.100150 5.423279 5.403438 5.200199 4.337239 3.660477 2.496765 3.076769 5.246885 5.787445 1.795449 0.000000 0.998599 4.764399 4.980512 5.049739 2.243081 2.421112 1.981879 3.911606 2.912007 3.384870 2.686867 3.516886 4.150124 2.572706 2.835313 4.529032 4.186609 2.446369 3.543967 3.775624 4.027318 4.173174 2.314749 3.055403 3.323808 3.281042 4.750328 4.406103 0.000000 4.782295 0.989806 6.583288 6.850106 4.150354 2.827284 3.572766 2.024892 2.713979 4.633743 5.183316 5.744122 5.396968 4.083696 3.218406 2.357067 2.866659 3.772359 2.250067 2.795593 4.010337 5.287346 5.432497 6.129896 6.481457 5.507250 5.357814 4.920532 5.048432 0.000000 6.367976 7.189221 0.990509 5.862312 4.092455 5.270662 6.457125 5.946502 5.267471 2.745573 4.637998 2.026624 5.260294 6.874670 7.316188 5.368824 6.439318 5.133412 6.340758 4.760724 3.089266 2.553544 5.575368 4.094344 2.392505 2.880869 4.713615 6.170464 5.457270 7.090645 0.000000 5.306576 6.379781 6.873842 0.990484 4.181176 5.009884 4.947500 5.146327 6.477268 4.962978 2.733610 5.857247 2.027243 4.147249 5.891426 5.406573 4.397438 6.720722 7.170926 6.908203 5.776341 4.521214 2.684293 2.852942 5.418838 6.567373 2.880210 2.382725 4.981540 7.145322 6.582222 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H19NO4</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="1.29784"
                                 y3="-0.400224"
                                 z3="2.482796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.020024"
                                 y3="-0.552926"
                                 z3="-1.611807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.484889"
                                 y3="-2.044291"
                                 z3="-0.474861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.16292"
                                 y3="3.722041"
                                 z3="-0.165135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.339057"
                                 y3="-0.004096"
                                 z3="0.204201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.063863"
                                 y3="-0.511834"
                                 z3="0.007372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.914596"
                                 y3="-0.017181"
                                 z3="1.211485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.690269"
                                 y3="0.006909"
                                 z3="-1.32817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.068856"
                                 y3="-2.063471"
                                 z3="0.021811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.436279"
                                 y3="-0.619195"
                                 z3="-0.58202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.594526"
                                 y3="1.411992"
                                 z3="0.571108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.387894"
                                 y3="-1.454584"
                                 z3="0.307293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.461061"
                                 y3="2.48536"
                                 z3="-0.546802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.052936"
                                 y3="1.084975"
                                 z3="1.160115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.91331"
                                 y3="-0.480936"
                                 z3="1.174787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.985873"
                                 y3="-0.191782"
                                 z3="-2.164871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.868671"
                                 y3="1.093603"
                                 z3="-1.270602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.61319"
                                 y3="-2.439661"
                                 z3="0.952626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.110125"
                                 y3="-2.430975"
                                 z3="0.002999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.53053"
                                 y3="-2.50288"
                                 z3="-0.836998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.049025"
                                 y3="-1.269932"
                                 z3="-1.38582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.03016"
                                 y3="0.169514"
                                 z3="-1.09222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.039785"
                                 y3="1.69928"
                                 z3="1.43099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.640877"
                                 y3="1.474558"
                                 z3="0.929161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.771251"
                                 y3="-0.829669"
                                 z3="1.142191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.854653"
                                 y3="-2.318038"
                                 z3="0.734947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.970509"
                                 y3="2.154728"
                                 z3="-1.467822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.600505"
                                 y3="2.696619"
                                 z3="-0.788186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.314954"
                                 y3="-0.425104"
                                 z3="2.308111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.924312"
                                 y3="-1.501598"
                                 z3="-1.877469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.081406"
                                 y3="-1.322614"
                                 z3="-0.798061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.690301"
                                 y3="4.143808"
                                 z3="0.596314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                        </bondArray>
                        <formula concise="C8H19NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">174.08989999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H19NO4/c1-8(6-12,7-13)9(2-4-10)3-5-11/h10-13H,2-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,13,7,8,6,5,3,4,1,2/E:(2,3)(4,5)(6,7)(10,11)(12,13)/rA:32OOOONCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s2s6;s6;s5;s5;s3s10;s4s11;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6537460 0.5662870 0.4175677</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= 6786 NPrTT= 33741 LenC2= 6417 LenP2D= 21619.</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= 168 RedAO= T EigKep= 3.39D-03 NBF= 168</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168</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= 165 165 165 166 166 MxSgAt= 32 MxSgA2= 32.</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">-670.706456212222</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.749896557170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043440344948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.969400969054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.219504411884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.984812114602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015411145548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.989690062243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004877947641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.989991831913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000301769670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.989998454221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006622308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.989917793224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000080660997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.989918100905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000307681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.989918149026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.989918213509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000064482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.989918217629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.989918217757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.989918217779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.989918217774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-670.989918218</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.678128239147e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.406050175047e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.149156078880e+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=103289212.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      105586 IEndB=      105586 NGot=   939524096 MDV=   838648205</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   838648205 LenY=   838619540</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=  14196 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=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 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=11111111111111111111111111111111</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= 939523604 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=103192919.</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= 14196 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 6.16D-15 1.01D-09 XBig12= 1.01D+02 1.53D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 6.16D-15 1.01D-09 XBig12= 1.04D+01 5.26D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 6.16D-15 1.01D-09 XBig12= 1.77D-02 1.17D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 6.16D-15 1.01D-09 XBig12= 4.21D-06 2.27D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 4 Test12= 6.16D-15 1.01D-09 XBig12= 2.01D-10 1.20D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 6.16D-15 1.01D-09 XBig12= 1.08D-14 1.37D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 432 with 99 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 108.95 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">117.055 -3.169 113.503 1.455 2.415 96.289</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">180.447 -5.294 172.426 4.306 5.123 158.860</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">PT1637.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-20T17:19:00.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="53">-18.77188 -18.77065 -18.76735 -18.75155 -14.01614 -9.95827 -9.95424 -9.95355 -9.94911 -9.94197 -9.93931 -9.93800 -9.89879 -0.93789 -0.93713 -0.93298 -0.92374 -0.85298 -0.72855 -0.69664 -0.64664 -0.63457 -0.61514 -0.58491 -0.56694 -0.50742 -0.47830 -0.46986 -0.46100 -0.45443 -0.44460 -0.42484 -0.40894 -0.40754 -0.39540 -0.38974 -0.37404 -0.36578 -0.36500 -0.35066 -0.34330 -0.32967 -0.32522 -0.31691 -0.29120 -0.28814 -0.28420 -0.27554 -0.24277 -0.23182 -0.22968 -0.21458 -0.18008</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="115">0.01201 0.02685 0.02809 0.04703 0.05551 0.07715 0.08219 0.08602 0.09651 0.10059 0.10243 0.11532 0.12832 0.13293 0.13332 0.14207 0.14571 0.14804 0.15999 0.16531 0.17223 0.17527 0.18381 0.18907 0.19754 0.20169 0.20826 0.22272 0.23955 0.26118 0.26938 0.27538 0.28723 0.29905 0.30058 0.31428 0.31818 0.32147 0.34590 0.35489 0.36226 0.37064 0.37582 0.39234 0.39988 0.41310 0.43059 0.44639 0.45895 0.46136 0.48493 0.48675 0.52686 0.54612 0.58337 0.63615 0.64090 0.64535 0.65526 0.69104 0.70526 0.75869 0.77675 0.78186 0.79788 0.81528 0.83584 0.84846 0.85416 0.86408 0.89040 0.90082 0.91443 0.93701 0.94664 0.96352 0.96865 0.99286 1.01685 1.02489 1.03449 1.05601 1.08327 1.10330 1.10613 1.12679 1.12966 1.15263 1.16742 1.18743 1.19350 1.22469 1.26384 1.26832 1.31392 1.37335 1.42817 1.47819 1.62444 1.63686 1.68390 1.72111 22.42867 22.48981 22.49655 22.57309 22.60291 22.62584 22.64494 22.65597 31.51889 41.45997 41.46779 41.49790 41.51271</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="32">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O N C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">-0.441200 -0.436032 -0.433023 -0.432324 -0.190416 0.242231 -0.352249 -0.377488 -0.736973 -0.379044 -0.452320 -0.328882 -0.310943 0.182057 0.239589 0.200111 0.213263 0.245870 0.223626 0.212571 0.222995 0.206939 0.245725 0.232028 0.191946 0.236131 0.215762 0.192162 0.350233 0.344024 0.335650 0.337980</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">O O O O N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.090967 -0.092008 -0.097373 -0.094344 -0.190416 0.242231 0.069397 0.035886 -0.054905 0.050890 0.025433 0.099195 0.096982</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">-3.10534399e-01 2.47037337e-01 -5.15325363e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.17055407e+02 -3.16919544e+00 1.13502843e+02 1.45523337e+00 2.41541276e+00 9.62889222e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-16.4624 -6.0141 -0.0012 -0.0011 -0.0011 6.9648 29.2565 38.6287 69.7833</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="90">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="90">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>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="90">26.7761 38.5195 69.6862 84.7592 95.3636 102.1063 114.1662 119.4234 179.8787 214.3552 229.5347 247.7836 285.3673 293.0632 305.7096 311.9059 324.4736 332.5683 345.7003 390.1683 407.1962 417.0637 484.0454 511.2960 560.0569 596.9827 704.0395 785.2224 785.8396 838.4459 876.4975 939.0257 953.5897 957.9564 959.8267 976.4194 990.6131 994.9454 1005.8042 1027.1496 1051.0275 1085.7387 1098.5979 1118.7129 1132.5120 1166.9601 1192.4574 1206.9243 1238.7525 1263.7576 1289.8034 1294.3376 1298.3697 1304.2009 1326.4381 1339.0418 1351.3059 1357.4121 1371.7357 1372.5608 1381.0896 1385.3364 1390.2487 1452.0916 1454.4021 1466.9492 1473.6171 1475.3119 1476.4914 1495.1826 1506.2500 2939.4534 2951.6520 2955.7552 2964.4731 2979.2830 2988.1308 2991.1645 3038.1123 3048.1286 3074.8535 3079.1306 3081.6238 3085.7453 3094.7730 3102.1163 3425.2093 3563.0917 3565.3222 3573.5392</array>
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                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">174.08989999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H19NO4/c1-8(6-12,7-13)9(2-4-10)3-5-11/h10-13H,2-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,13,7,8,6,5,3,4,1,2/E:(2,3)(4,5)(6,7)(10,11)(12,13)/rA:32OOOONCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s2s6;s6;s5;s5;s3s10;s4s11;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
