<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000221861</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.06812"
                        y3="-0.02717"
                        z3="0.0538"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.40814"
                        y3="0.82034"
                        z3="-2.01298"/>
                  <atom elementType="O"
                        id="a3"
                        x3="7.10584"
                        y3="0.29441"
                        z3="0.0129"/>
                  <atom elementType="O"
                        id="a4"
                        x3="6.46873"
                        y3="-0.81665"
                        z3="1.75761"/>
                  <atom elementType="N"
                        id="a5"
                        x3="6.25254"
                        y3="-0.20511"
                        z3="0.72556"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-5.78178"
                        y3="-0.07123"
                        z3="0.08428"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.25233"
                        y3="-0.05861"
                        z3="0.00973"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-6.24194"
                        y3="1.33777"
                        z3="0.50792"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-6.24854"
                        y3="-1.11262"
                        z3="1.12163"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-6.4220"
                        y3="-0.42809"
                        z3="-1.27062"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.50293"
                        y3="-0.07857"
                        z3="1.20297"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.57011"
                        y3="0.01333"
                        z3="-1.21201"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.11103"
                        y3="-0.0446"
                        z3="1.18378"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.17147"
                        y3="0.04457"
                        z3="-1.26592"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.4710"
                        y3="0.01056"
                        z3="-0.0632"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.19149"
                        y3="0.22059"
                        z3="-0.48409"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.78415"
                        y3="0.39179"
                        z3="-0.95265"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.21139"
                        y3="0.77575"
                        z3="-1.27346"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.49208"
                        y3="-0.47349"
                        z3="0.69623"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.83342"
                        y3="-0.05648"
                        z3="0.30223"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.5432"
                        y3="0.63871"
                        z3="-0.88013"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.82259"
                        y3="-0.61537"
                        z3="1.09573"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-7.33289"
                        y3="1.39691"
                        z3="0.57551"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.83666"
                        y3="1.62032"
                        z3="1.48482"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.91411"
                        y3="2.09638"
                        z3="-0.21134"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.92809"
                        y3="-0.85644"
                        z3="2.13653"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-7.34079"
                        y3="-1.19005"
                        z3="1.14117"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.85217"
                        y3="-2.10728"
                        z3="0.89016"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-7.51406"
                        y3="-0.46872"
                        z3="-1.19062"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.18791"
                        y3="0.31214"
                        z3="-2.04298"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.08669"
                        y3="-1.40795"
                        z3="-1.62736"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.01722"
                        y3="-0.11909"
                        z3="2.16471"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.12152"
                        y3="0.05027"
                        z3="-2.15289"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.5263"
                        y3="-0.06076"
                        z3="2.10006"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.65358"
                        y3="0.10738"
                        z3="-2.22462"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.95673"
                        y3="1.3112"
                        z3="-2.19501"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.68283"
                        y3="-0.8994"
                        z3="1.29971"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.35574"
                        y3="1.06425"
                        z3="-1.4808"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.08087"
                        y3="-1.15407"
                        z3="2.01494"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
               </bondArray>
               <formula concise="C17H17NO4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">282.1861999999998</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/C17H17NO4/c1-17(2,3)13-6-10-15(11-7-13)22-16(19)12-4-8-14(9-5-12)18(20)21/h4-11H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,18,19,11,12,21,22,13,14,16,7,20,15,17,6,5,2,3,4,1/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:39OO1O1O1NCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s6;s6;s7;s7;s11;s12;s1s13s14;;s1s2s16;s16;s16;s5;s18s20;s19s20;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s18;s19;s21;s22;/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-8136.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=000221861.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">000221861</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 3 4 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 16 16 16 18 18 19 19 20 20 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">15 17 17 5 5 20 7 8 9 10 11 12 23 24 25 26 27 28 29 30 31 13 32 14 33 15 34 15 35 17 18 19 21 36 22 37 21 22 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4083 1.3838 1.2039 1.2188 1.2189 1.4884 1.5313 1.5416 1.5422 1.5404 1.4092 1.4012 1.0946 1.0947 1.0956 1.0947 1.0952 1.0955 1.0957 1.0951 1.0954 1.3924 1.0914 1.4 1.0912 1.4027 1.0871 1.3922 1.0914 1.4931 1.4041 1.4019 1.3954 1.0958 1.3964 1.0957 1.402 1.4013 1.0964 1.0963</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="67">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">15 3 3 4 7 7 7 8 8 9 6 6 11 6 6 6 23 23 24 6 6 6 26 26 27 6 6 6 29 29 30 7 7 13 7 7 14 11 11 15 12 12 15 1 1 13 17 17 18 1 1 2 16 16 21 16 16 22 5 5 21 18 18 20 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">17 4 20 20 8 9 10 9 10 10 11 12 12 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 13 32 32 14 33 33 15 34 34 15 35 35 13 14 14 18 19 19 2 16 16 21 36 36 22 37 37 21 22 22 20 38 38 20 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">123.0261 125.2047 117.4063 117.389 107.6968 109.9133 111.9737 109.9985 109.2316 108.0228 119.3275 121.9501 118.6936 111.3361 111.7542 111.2931 107.4526 107.5385 107.2392 112.1472 111.198 111.1916 106.9751 107.6052 107.4843 111.0134 112.018 111.4978 106.8337 107.1991 108.0308 121.3032 119.7423 118.9544 121.4087 120.5005 118.0905 117.9897 121.7152 120.2951 117.9572 120.6064 121.4312 112.3106 125.0035 122.6394 117.5726 121.5393 120.8873 123.7793 108.5155 127.7048 119.733 119.8139 120.453 119.7014 119.857 120.4416 119.129 119.1358 121.7351 118.9464 120.9815 120.072 118.9968 120.9491 120.0541</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="93">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">17 17 15 15 3 3 4 4 8 8 9 9 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 12 12 6 6 11 11 7 7 32 32 7 7 33 33 11 11 34 34 12 12 35 35 18 18 19 19 17 17 19 19 17 17 18 18 16 16 36 36 16 16 37 37 5 5 22 22 5 5 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">1 1 1 1 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">15 15 17 17 20 20 20 20 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="93">13 14 2 16 21 22 21 22 11 12 11 12 11 12 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 13 32 13 32 14 33 14 33 15 34 15 34 15 35 15 35 1 14 1 14 1 13 1 13 1 2 1 2 21 36 21 36 22 37 22 37 20 38 20 38 20 39 20 39 18 38 18 38 19 39 19 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="93">-160.8167 21.6168 -0.1873 179.6007 0.0949 -179.9216 -179.9142 0.0693 75.3619 -102.6601 -44.4663 137.5117 -164.5336 17.4443 179.7331 -60.0983 59.7688 -60.4927 59.6759 179.5429 57.9104 178.0789 -62.054 64.3059 -175.9621 -56.2273 -54.1119 65.6202 -174.645 -173.2568 -53.5248 66.21 177.9146 -62.7467 58.4596 -62.8811 56.4576 177.6639 56.7492 176.0879 -62.7058 -178.8676 0.9894 -0.7808 179.0761 179.0187 -0.7613 0.9846 -178.7954 0.0088 -179.9353 -179.8492 0.2067 -0.4034 -179.5909 179.3817 0.1943 -177.0278 0.6051 2.9171 -179.45 176.9146 -0.4117 -3.905 178.7687 -170.4889 9.2883 9.8225 -170.4003 -179.7914 0.0532 -0.1007 179.7439 179.739 -0.3583 0.0607 179.9634 0.0621 -179.9827 -179.7815 0.1737 0.0165 179.9998 -179.8856 0.0977 179.9982 0.0426 0.0151 -179.9405 179.9622 -0.0213 -0.0547 179.9618</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">210</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">234</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">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 13861 NPrTT= 71389 LenC2= 10783 LenP2D= 34249.</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= 254 RedAO= T EigKep= 5.52D-04 NBF= 254</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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 16 out of a maximum of 210</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="111">0.00185 0.00211 0.00235 0.00237 0.00523 0.00559 0.00769 0.01601 0.01670 0.01713 0.01944 0.01978 0.02026 0.02050 0.02075 0.02083 0.02093 0.02099 0.02104 0.02106 0.02108 0.02115 0.02126 0.02137 0.02175 0.02199 0.04720 0.05164 0.05280 0.05320 0.05381 0.05484 0.05519 0.05547 0.05601 0.06123 0.09548 0.13730 0.14670 0.15522 0.15768 0.15882 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16009 0.16026 0.16031 0.16049 0.16077 0.16102 0.16300 0.20774 0.21982 0.22031 0.22878 0.23060 0.23640 0.24335 0.24980 0.25000 0.25019 0.25066 0.25240 0.25397 0.27272 0.27672 0.28246 0.28945 0.29584 0.30536 0.33524 0.34083 0.34104 0.34151 0.34169 0.34183 0.34193 0.34207 0.34244 0.34263 0.34270 0.34311 0.34353 0.34549 0.34648 0.34685 0.35125 0.36532 0.39317 0.41487 0.41639 0.42006 0.42280 0.44808 0.45222 0.45266 0.45498 0.45656 0.46274 0.46752 0.47518 0.48681 0.57943 0.69524 0.95876 1.00834</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.63803618D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00132383 0.00000081</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000047 0.00000013</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="200">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="200">2.70666 2.64528 2.36778 2.43867 2.43910 2.81145 2.92240 2.94641 2.94633 2.92923 2.69100 2.67694 2.09019 2.08787 2.08883 2.08755 2.09031 2.08875 2.08844 2.08949 2.08952 2.65613 2.07033 2.67380 2.06642 2.66958 2.06782 2.66703 2.05987 2.82861 2.68349 2.68292 2.65673 2.06781 2.65904 2.06397 2.66908 2.66859 2.06499 2.06507 2.18533 2.16781 2.05778 2.05759 1.90632 1.90859 1.96154 1.90718 1.89042 1.88911 2.09198 2.14617 2.04503 1.92199 1.95085 1.93510 1.88195 1.88949 1.88242 1.95169 1.92164 1.93529 1.88112 1.88254 1.88945 1.91097 1.95136 1.95101 1.87744 1.87738 1.89278 2.12234 2.09407 2.06678 2.13817 2.09320 2.05181 2.08576 2.11717 2.08025 2.06622 2.10801 2.10896 1.97526 2.19906 2.10886 2.04822 2.13897 2.09599 2.18446 1.92978 2.16895 2.10087 2.06979 2.11252 2.09650 2.08248 2.10420 2.07453 2.07300 2.13565 2.06689 2.12924 2.08705 2.07047 2.12764 2.08508 3.12678 -0.01918 -0.00501 3.13564 0.00145 -3.14019 -3.14039 0.00116 1.04834 -2.08971 -1.03798 2.10715 -3.13637 0.00877 -3.12474 -1.03327 1.06769 -1.03754 1.05393 -3.12829 1.01686 3.10833 -1.07390 1.03755 3.12831 -1.06427 -1.04824 1.04251 3.13312 -3.10346 -1.01271 1.07790 3.14147 -1.06286 1.06292 -1.03406 1.04479 -3.11261 1.03186 3.11071 -1.04669 -3.13744 0.00338 0.00081 -3.14155 3.13763 -0.00389 -0.00051 3.14115 -0.00025 3.14068 -3.14108 -0.00015 -0.00036 3.14107 3.14117 -0.00059 3.13681 -0.00067 -0.00413 3.14158 -3.13596 0.00096 0.00580 -3.14047 3.13768 -0.00485 -0.00597 3.13469 3.13924 -0.00158 -0.00035 -3.14117 -3.13889 0.00219 0.00060 -3.14151 -0.00023 -3.14132 3.14057 -0.00052 -0.00026 3.14136 -3.14133 0.00028 -3.14105 0.00006 0.00058 -3.14150 3.14129 -0.00032 -0.00034 3.14123</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="200">0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00004 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00003 0.00001 0.00000 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00004 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="200">0.00000 -0.00004 -0.00003 -0.00001 -0.00001 -0.00014 -0.00002 0.00003 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00002 0.00005 0.00000 -0.00003 0.00005 -0.00004 -0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00004 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 -0.00003 0.00003 -0.00002 0.00000 -0.00002 0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00004 0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00004 -0.00004 0.00003 0.00000 -0.00003 0.00002 0.00000 -0.00002 0.00084 0.00103 -0.00021 -0.00017 -0.00010 -0.00011 -0.00010 -0.00011 -0.00041 -0.00059 -0.00051 -0.00068 -0.00045 -0.00062 -0.00037 -0.00034 -0.00035 -0.00030 -0.00028 -0.00029 -0.00034 -0.00031 -0.00032 -0.00023 -0.00018 -0.00017 -0.00032 -0.00027 -0.00026 -0.00028 -0.00023 -0.00023 0.00002 0.00001 0.00003 0.00004 0.00003 0.00005 0.00006 0.00005 0.00007 -0.00006 -0.00011 0.00010 0.00005 0.00008 0.00013 -0.00009 -0.00004 -0.00005 -0.00005 0.00000 0.00000 0.00002 0.00022 -0.00003 0.00017 0.00016 -0.00002 0.00016 -0.00002 -0.00017 0.00004 -0.00038 -0.00017 -0.00005 -0.00001 -0.00012 -0.00008 -0.00005 -0.00002 0.00002 0.00004 0.00008 0.00007 0.00001 0.00000 -0.00003 0.00000 -0.00006 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00002 0.00001 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="200">0.00002 -0.00005 -0.00002 0.00000 0.00000 -0.00009 0.00002 0.00005 -0.00003 -0.00003 0.00004 0.00000 0.00002 0.00003 0.00001 0.00003 0.00002 0.00005 0.00001 0.00001 0.00004 -0.00001 0.00000 0.00003 0.00001 0.00004 0.00001 0.00002 0.00001 0.00008 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00005 0.00005 0.00002 0.00000 0.00009 -0.00001 -0.00001 0.00001 0.00001 -0.00005 -0.00008 0.00007 0.00001 0.00005 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00002 0.00004 0.00005 0.00002 0.00003 -0.00001 -0.00005 -0.00005 -0.00001 0.00000 -0.00001 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00003 -0.00001 0.00004 -0.00003 -0.00004 0.00003 0.00000 -0.00001 0.00005 -0.00003 0.00013 -0.00008 -0.00005 0.00001 0.00004 -0.00005 0.00000 0.00002 -0.00003 0.00007 0.00007 -0.00014 0.00008 -0.00004 -0.00004 0.00008 -0.00006 -0.00002 -0.00156 -0.00170 -0.00056 -0.00054 -0.00001 0.00000 -0.00005 -0.00003 0.00043 0.00027 0.00037 0.00021 0.00039 0.00023 0.00036 0.00030 0.00035 0.00034 0.00028 0.00033 0.00044 0.00038 0.00043 0.00013 0.00017 0.00014 0.00011 0.00014 0.00012 0.00003 0.00007 0.00004 0.00002 0.00006 0.00004 -0.00001 0.00003 0.00001 0.00010 0.00015 0.00012 -0.00002 -0.00014 0.00014 0.00001 0.00006 0.00011 -0.00010 -0.00004 -0.00011 -0.00003 0.00000 0.00009 0.00004 -0.00023 -0.00001 -0.00029 -0.00008 0.00005 -0.00017 -0.00004 0.00014 -0.00001 0.00041 0.00026 -0.00056 -0.00054 -0.00062 -0.00060 -0.00006 -0.00003 0.00000 0.00003 0.00011 0.00013 0.00005 0.00007 -0.00005 -0.00008 -0.00007 -0.00011 -0.00004 -0.00007 -0.00007 -0.00009 0.00006 0.00009 0.00005 0.00008 -0.00002 0.00000 -0.00001 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="200">0.00002 -0.00009 -0.00005 -0.00002 -0.00001 -0.00023 0.00000 0.00007 -0.00005 -0.00006 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00004 0.00000 0.00001 0.00004 -0.00001 0.00000 0.00003 0.00001 0.00004 0.00000 0.00000 0.00000 0.00009 0.00000 0.00001 -0.00003 -0.00001 -0.00003 0.00000 0.00006 0.00007 0.00002 0.00001 0.00011 -0.00003 0.00000 0.00003 0.00006 -0.00005 -0.00010 0.00012 -0.00003 0.00002 0.00001 -0.00003 0.00003 0.00001 0.00004 -0.00001 -0.00005 0.00000 0.00002 0.00004 0.00006 0.00000 0.00002 -0.00007 -0.00005 -0.00003 0.00001 0.00002 0.00004 -0.00002 -0.00002 -0.00002 -0.00001 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00002 -0.00001 -0.00002 0.00005 -0.00003 -0.00007 0.00005 0.00002 0.00000 0.00004 -0.00004 0.00009 -0.00003 -0.00006 0.00000 0.00004 -0.00004 0.00001 0.00001 -0.00002 0.00007 0.00011 -0.00018 0.00011 -0.00004 -0.00007 0.00010 -0.00006 -0.00004 -0.00072 -0.00067 -0.00077 -0.00071 -0.00012 -0.00012 -0.00014 -0.00014 0.00001 -0.00032 -0.00014 -0.00047 -0.00006 -0.00039 -0.00001 -0.00004 0.00000 0.00004 0.00000 0.00004 0.00011 0.00007 0.00011 -0.00010 -0.00001 -0.00003 -0.00022 -0.00012 -0.00015 -0.00025 -0.00016 -0.00018 0.00004 0.00008 0.00007 0.00003 0.00006 0.00006 0.00016 0.00020 0.00019 -0.00008 -0.00025 0.00024 0.00007 0.00014 0.00024 -0.00019 -0.00008 -0.00016 -0.00008 0.00001 0.00009 0.00006 -0.00001 -0.00004 -0.00011 0.00008 0.00003 -0.00001 -0.00006 -0.00004 0.00002 0.00003 0.00009 -0.00061 -0.00055 -0.00074 -0.00068 -0.00011 -0.00005 0.00001 0.00007 0.00019 0.00020 0.00006 0.00007 -0.00007 -0.00008 -0.00013 -0.00013 -0.00007 -0.00008 -0.00008 -0.00010 0.00007 0.00007 0.00006 0.00007 0.00000 0.00002 0.00001 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="200">2.70668 2.64519 2.36773 2.43865 2.43909 2.81122 2.92240 2.94649 2.94628 2.92917 2.69103 2.67691 2.09019 2.08788 2.08883 2.08756 2.09032 2.08879 2.08844 2.08949 2.08955 2.65612 2.07033 2.67383 2.06642 2.66962 2.06782 2.66703 2.05987 2.82870 2.68349 2.68293 2.65670 2.06780 2.65901 2.06397 2.66914 2.66866 2.06501 2.06508 2.18544 2.16778 2.05778 2.05762 1.90638 1.90854 1.96143 1.90730 1.89039 1.88913 2.09199 2.14614 2.04505 1.92200 1.95089 1.93508 1.88189 1.88949 1.88243 1.95173 1.92170 1.93529 1.88114 1.88247 1.88940 1.91094 1.95137 1.95103 1.87748 1.87736 1.89275 2.12231 2.09406 2.06681 2.13817 2.09318 2.05184 2.08576 2.11719 2.08024 2.06619 2.10806 2.10893 1.97519 2.19911 2.10888 2.04822 2.13901 2.09595 2.18455 1.92974 2.16889 2.10087 2.06982 2.11249 2.09651 2.08249 2.10418 2.07460 2.07311 2.13547 2.06700 2.12921 2.08698 2.07057 2.12758 2.08504 3.12606 -0.01985 -0.00578 3.13493 0.00133 -3.14030 -3.14054 0.00102 1.04835 -2.09003 -1.03812 2.10667 -3.13642 0.00837 -3.12475 -1.03331 1.06769 -1.03750 1.05393 -3.12825 1.01696 3.10840 -1.07379 1.03745 3.12830 -1.06431 -1.04846 1.04239 3.13297 -3.10371 -1.01287 1.07771 3.14152 -1.06278 1.06299 -1.03403 1.04486 -3.11256 1.03202 3.11091 -1.04650 -3.13752 0.00313 0.00105 -3.14149 3.13777 -0.00364 -0.00069 3.14107 -0.00041 3.14060 -3.14107 -0.00006 -0.00030 3.14106 3.14112 -0.00070 3.13689 -0.00064 -0.00414 3.14152 -3.13599 0.00098 0.00583 -3.14038 3.13706 -0.00540 -0.00671 3.13402 3.13913 -0.00163 -0.00034 -3.14110 -3.13870 0.00239 0.00066 -3.14143 -0.00030 -3.14140 3.14044 -0.00065 -0.00032 3.14127 -3.14141 0.00018 -3.14098 0.00013 0.00065 -3.14143 3.14129 -0.00030 -0.00034 3.14125</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">0.000039 0.000009 0.006182 0.001324</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">-6.028318e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 3 4 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 16 16 16 18 18 19 19 20 20 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">15 17 17 5 5 20 7 8 9 10 11 12 23 24 25 26 27 28 29 30 31 13 32 14 33 15 34 15 35 17 18 19 21 36 22 37 21 22 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4323 1.3998 1.253 1.2905 1.2907 1.4878 1.5465 1.5592 1.5591 1.5501 1.424 1.4166 1.1061 1.1049 1.1054 1.1047 1.1061 1.1053 1.1052 1.1057 1.1057 1.4056 1.0956 1.4149 1.0935 1.4127 1.0942 1.4113 1.09 1.4968 1.42 1.4197 1.4059 1.0942 1.4071 1.0922 1.4124 1.4122 1.0927 1.0928</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="67">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">15 3 3 4 7 7 7 8 8 9 6 6 11 6 6 6 23 23 24 6 6 6 26 26 27 6 6 6 29 29 30 7 7 13 7 7 14 11 11 15 12 12 15 1 1 13 17 17 18 1 1 2 16 16 21 16 16 22 5 5 21 18 18 20 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">17 4 20 20 8 9 10 9 10 10 11 12 12 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 13 32 32 14 33 33 15 34 34 15 35 35 13 14 14 18 19 19 2 16 16 21 36 36 22 37 37 21 22 22 20 38 38 20 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">125.21 124.2063 117.9024 117.8913 109.2242 109.3544 112.3878 109.2733 108.3131 108.2383 119.8619 122.9665 117.1713 110.1218 111.7752 110.8729 107.8277 108.26 107.8545 111.8235 110.1021 110.8842 107.7803 107.8618 108.2577 109.4903 111.8045 111.7845 107.5694 107.5659 108.4482 121.6009 119.9812 118.4179 122.5083 119.9318 117.5599 119.5054 121.3049 119.1897 118.3854 120.7803 120.8343 113.1739 125.997 120.8287 117.3546 122.554 120.0913 125.1603 110.568 124.2717 120.3711 118.5901 121.0388 120.1206 119.3175 120.562 118.862 118.7741 122.3639 118.424 121.9967 119.5793 118.6291 121.9047 119.4662</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="92">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">17 17 15 15 3 3 4 4 8 8 9 9 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 12 12 6 6 11 11 7 7 32 32 7 7 33 33 11 11 34 34 12 12 35 35 18 18 19 19 17 17 19 19 17 17 18 18 16 16 36 36 16 16 37 37 5 5 22 22 5 5 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 1 1 1 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">15 15 17 17 20 20 20 20 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="92">13 14 2 16 21 22 21 22 11 12 11 12 11 12 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 13 32 13 32 14 33 14 33 15 34 15 34 15 35 15 35 1 14 1 14 1 13 1 13 1 2 1 2 21 36 21 36 22 37 22 37 20 38 20 38 20 39 20 39 18 38 18 38 19 39 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="92">179.1513 -1.0991 -0.2871 179.6589 0.0828 -179.9194 -179.9312 0.0666 60.0655 -119.7317 -59.4721 120.7307 -179.7006 0.5023 -179.0344 -59.2018 61.1742 -59.4467 60.3859 -179.2381 58.2617 178.0942 -61.5297 59.4475 179.2387 -60.9784 -60.0598 59.7314 179.5143 -177.8152 -58.0239 61.759 179.9932 -60.8975 60.9009 -59.2472 59.8621 -178.3395 59.1212 178.2305 -59.9712 -179.7621 0.1936 0.0466 -179.9977 179.7732 -0.2228 -0.0291 179.9749 -0.0141 179.9478 -179.9705 -0.0086 -0.0206 179.9701 179.9755 -0.0338 179.7259 -0.0383 -0.2368 179.9991 -179.6772 0.0548 0.3321 -179.9359 179.7756 -0.2778 -0.342 179.6046 179.8653 -0.0904 -0.0202 -179.9759 -179.8449 0.1255 0.0344 -179.9952 -0.0131 -179.9845 179.9415 -0.0298 -0.0147 179.9864 -179.9848 0.0163 -179.9688 0.0033 0.0335 -179.9944 179.9827 -0.0184 -0.0196</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.068124"
                                 y3="-0.027171"
                                 z3="0.053796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.408139"
                                 y3="0.820338"
                                 z3="-2.012976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="7.10584"
                                 y3="0.294407"
                                 z3="0.012902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="6.468731"
                                 y3="-0.816651"
                                 z3="1.757607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="6.252538"
                                 y3="-0.205111"
                                 z3="0.725562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-5.781782"
                                 y3="-0.071228"
                                 z3="0.084284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.25233"
                                 y3="-0.05861"
                                 z3="0.009726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-6.241939"
                                 y3="1.337773"
                                 z3="0.507922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-6.24854"
                                 y3="-1.112618"
                                 z3="1.121625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-6.421998"
                                 y3="-0.428091"
                                 z3="-1.270616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.502926"
                                 y3="-0.078572"
                                 z3="1.202972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.570114"
                                 y3="0.01333"
                                 z3="-1.212006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.11103"
                                 y3="-0.044604"
                                 z3="1.183776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.171473"
                                 y3="0.044569"
                                 z3="-1.265921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.4710"
                                 y3="0.010555"
                                 z3="-0.0632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.191487"
                                 y3="0.220589"
                                 z3="-0.484085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.784154"
                                 y3="0.39179"
                                 z3="-0.952646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.211386"
                                 y3="0.775749"
                                 z3="-1.273464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.492078"
                                 y3="-0.473494"
                                 z3="0.696227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.833418"
                                 y3="-0.056479"
                                 z3="0.302225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.543201"
                                 y3="0.638708"
                                 z3="-0.880129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.822592"
                                 y3="-0.615368"
                                 z3="1.095732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-7.332891"
                                 y3="1.396914"
                                 z3="0.575512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.83666"
                                 y3="1.620323"
                                 z3="1.484824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.914109"
                                 y3="2.096381"
                                 z3="-0.211343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.928085"
                                 y3="-0.856441"
                                 z3="2.136532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-7.340787"
                                 y3="-1.190046"
                                 z3="1.141168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.852169"
                                 y3="-2.107276"
                                 z3="0.890162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-7.514059"
                                 y3="-0.468721"
                                 z3="-1.190621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.187906"
                                 y3="0.312141"
                                 z3="-2.04298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.08669"
                                 y3="-1.407953"
                                 z3="-1.627358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.017225"
                                 y3="-0.119094"
                                 z3="2.164706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.121515"
                                 y3="0.050266"
                                 z3="-2.152889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.526298"
                                 y3="-0.060756"
                                 z3="2.10006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.653583"
                                 y3="0.10738"
                                 z3="-2.224621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.95673"
                                 y3="1.311198"
                                 z3="-2.195013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.682833"
                                 y3="-0.899404"
                                 z3="1.299711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.355737"
                                 y3="1.064251"
                                 z3="-1.480802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.08087"
                                 y3="-1.154073"
                                 z3="2.014938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                        </bondArray>
                        <formula concise="C17H17NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">282.1861999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H17NO4/c1-17(2,3)13-6-10-15(11-7-13)22-16(19)12-4-8-14(9-5-12)18(20)21/h4-11H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,18,19,11,12,21,22,13,14,16,7,20,15,17,6,5,2,3,4,1/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:39OO1O1O1NCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s6;s6;s7;s7;s11;s12;s1s13s14;;s1s2s16;s16;s16;s5;s18s20;s19s20;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1353545 0.0838116 0.0797718</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                              </property>
                           </atom>
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                                 y3="0.173292"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="6.600128"
                                 y3="-0.030612"
                                 z3="2.033472">
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                           </atom>
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                                 x3="6.361087"
                                 y3="0.051093"
                                 z3="0.76772">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-5.863759"
                                 y3="-0.043268"
                                 z3="0.081403">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.319328"
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                           </atom>
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                           </atom>
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                                 x3="-3.54805"
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                              </property>
                           </atom>
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                                 y3="0.086995"
                                 z3="-1.217617">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-2.196771"
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                                 z3="-1.277563">
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                           </atom>
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                                 x3="3.309268"
                                 y3="0.153118"
                                 z3="-1.460031">
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                                 x3="2.581765"
                                 y3="-0.013832"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.94017"
                                 y3="0.058718"
                                 z3="0.326865">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a21"
                                 x3="4.655139"
                                 y3="0.145969"
                                 z3="-1.053735">
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                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.924599"
                                 y3="-0.021657"
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                                 x3="-7.44653"
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                                 z3="1.033839">
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                           </atom>
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                                 id="a24"
                                 x3="-5.929556"
                                 y3="1.110996"
                                 z3="1.976968">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.032964"
                                 y3="2.118371"
                                 z3="0.505265">
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                           </atom>
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                                 id="a26"
                                 x3="-5.92823"
                                 y3="-1.502015"
                                 z3="1.754626">
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                              </property>
                           </atom>
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                                 id="a27"
                                 x3="-7.440601"
                                 y3="-1.392944"
                                 z3="0.810699">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.018008"
                                 y3="-2.246629"
                                 z3="0.133338">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-7.626094"
                                 y3="0.05991"
                                 z3="-1.203419">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a30"
                                 x3="-6.254363"
                                 y3="1.018413"
                                 z3="-1.820926">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a31"
                                 x3="-6.247385"
                                 y3="-0.769215"
                                 z3="-1.973681">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a32"
                                 x3="-4.049227"
                                 y3="-0.229452"
                                 z3="2.165243">
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                                 x3="-4.157639"
                                 y3="0.170519"
                                 z3="-2.160603">
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                                 x3="-1.679907"
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                                 z3="-2.23291">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a36"
                                 x3="3.039776"
                                 y3="0.220218"
                                 z3="-2.51844">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.771144"
                                 y3="-0.074335"
                                 z3="1.613955">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.476955"
                                 y3="0.206031"
                                 z3="-1.771446">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.198951"
                                 y3="-0.08786"
                                 z3="2.360506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                        </bondArray>
                        <formula concise="C17H17NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">282.1861999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H17NO4/c1-17(2,3)13-6-10-15(11-7-13)22-16(19)12-4-8-14(9-5-12)18(20)21/h4-11H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,18,19,11,12,21,22,13,14,16,7,20,15,17,6,5,2,3,4,1/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:39OO1O1O1NCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s6;s6;s7;s7;s11;s12;s1s13s14;;s1s2s16;s16;s16;s5;s18s20;s19s20;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 2.355743 0.000000 7.325576 7.041453 0.000000 6.933820 7.398141 2.281245 0.000000 6.446824 6.535801 1.290488 1.290715 0.000000 5.817560 6.812770 13.142112 12.615832 12.244461 0.000000 4.273392 5.351561 11.596668 11.106616 10.708063 1.546466 0.000000 6.464561 7.647192 13.701360 13.042648 12.753852 1.559175 2.531884 0.000000 6.475204 7.648358 13.723262 13.071619 12.778252 1.559131 2.533891 2.542973 0.000000 6.624600 7.131116 13.852082 13.547510 13.054956 1.550081 2.572999 2.520430 2.519206 0.000000 3.684140 5.337886 10.908675 10.183265 9.920137 2.571451 1.424015 3.089454 3.086843 3.901057 0.000000 3.786500 4.275868 10.939018 10.716199 10.167206 2.604295 1.416573 3.650782 3.659884 2.917982 2.424219 0.000000 2.374794 4.331278 9.511785 8.786256 8.515089 3.876966 2.470028 4.396632 4.398614 5.041624 1.405563 2.808120 0.000000 2.533679 2.900049 9.540273 9.400320 8.799019 3.913405 2.482539 4.825425 4.835725 4.330147 2.828218 1.414914 2.455811 0.000000 1.432302 2.950813 8.749505 8.342746 7.878881 4.393704 2.847546 5.110653 5.118203 5.205282 2.434567 2.427447 1.412679 1.411331 0.000000 2.381652 2.433664 5.020145 5.018107 4.283954 8.153454 6.607422 8.799949 8.813526 8.832847 6.061342 5.922574 4.718906 4.532774 3.766208 0.000000 1.399823 1.252975 6.473483 6.495570 5.779613 6.812187 5.277807 7.540634 7.548430 7.393213 4.931724 4.475425 3.711995 3.068983 2.514563 1.496837 0.000000 3.686446 2.863835 4.180154 4.802924 3.779800 9.303710 7.769815 10.000328 10.010784 9.837323 7.359238 6.924162 6.058429 5.509298 4.982344 1.420040 2.492071 0.000000 2.754940 3.712351 4.806155 4.179441 3.781683 8.483670 6.957167 9.001860 9.023622 9.370608 6.138922 6.539955 4.734322 5.246165 4.165627 1.419740 2.557970 2.460452 0.000000 4.994135 5.076924 2.382374 2.382425 1.487756 10.807199 9.265588 11.354169 11.375626 11.583775 8.534777 8.688920 7.135010 7.315190 6.425651 2.796200 4.291977 2.421105 2.424513 0.000000 4.833514 4.269382 2.775116 3.653082 2.497391 10.581662 9.038207 11.225800 11.240614 11.185085 8.510641 8.267307 7.156663 6.855705 6.208164 2.451890 3.795863 1.405879 2.842721 1.412414 0.000000 4.162041 4.882125 3.651962 2.772996 2.496040 9.864538 8.346066 10.341356 10.366399 10.775003 7.474327 7.946670 6.069844 6.644927 5.569998 2.449611 3.838846 2.837857 1.407102 1.412157 2.474761 0.000000 7.552447 8.683534 14.804167 14.131754 13.853994 2.200227 3.498655 1.106078 2.777467 2.743223 4.109026 4.573809 5.456624 5.831361 6.183946 9.893679 8.618667 11.086225 10.096940 12.454937 12.321546 11.434749 0.000000 6.286930 7.771252 13.409697 12.581711 12.395386 2.220321 2.791489 1.104853 2.809800 3.502666 2.799658 4.078327 4.064441 5.054051 5.029748 8.625717 7.485306 9.903856 8.654557 11.044504 11.052249 9.941785 1.786725 0.000000 6.365891 7.380681 13.471990 12.905370 12.568017 2.209292 2.794128 1.105363 3.515944 2.781563 3.425618 3.600549 4.538575 4.686150 5.062701 8.607922 7.342153 9.746893 8.882772 11.166184 10.979818 10.216263 1.792039 1.786451 0.000000 6.303147 7.777403 13.437924 12.617549 12.426321 2.220759 2.796643 2.807789 1.104683 3.501868 2.800537 4.090455 4.071095 5.068659 5.042417 8.645103 7.498452 9.919923 8.682849 11.072331 11.072960 9.973568 3.141439 2.622454 3.831326 0.000000 7.561817 8.683559 14.824766 14.159561 13.877092 2.199983 3.500044 2.779538 1.106143 2.739454 4.108420 4.579873 5.459330 5.838998 6.190295 9.905803 8.625174 11.095324 10.117075 12.474971 12.334962 11.458286 2.554729 3.148517 3.795268 1.786101 0.000000 6.380784 7.380080 13.506387 12.951393 12.606505 2.209363 2.795154 3.516022 1.105319 2.782138 3.417931 3.614938 4.537888 4.702048 5.072386 8.628142 7.352611 9.761951 8.916595 11.199721 11.002260 10.255644 3.795043 3.831506 4.380842 1.786361 1.792028 0.000000 7.684248 8.235956 14.939539 14.590101 14.125392 2.183400 3.521165 2.738843 2.736273 1.105152 4.735369 4.015877 5.976620 5.429993 6.256948 9.919535 8.488490 10.938769 10.419457 12.659098 12.282446 11.820164 2.496049 3.754715 3.113667 3.751317 2.490354 3.113355 0.000000 6.565630 6.864722 13.662908 13.460861 12.914580 2.213276 2.858679 2.779373 3.504568 1.105708 4.213824 2.867475 5.209461 4.195096 5.193408 8.676363 7.221022 9.609475 9.298486 11.439038 10.971188 10.698744 3.096578 3.812882 2.582651 4.386740 3.761283 3.812546 1.783728 0.000000 6.570702 6.863429 13.675939 13.478182 12.929105 2.213038 2.858410 3.505395 2.778472 1.105725 4.210774 2.873808 5.208584 4.201349 5.196430 8.683689 7.224438 9.614789 9.310936 11.451610 10.979476 10.713379 3.764871 4.386781 3.811733 3.813021 3.092826 2.583582 1.783702 1.794157 0.000000 4.529202 6.361572 11.562323 10.652026 10.507446 2.769401 2.187992 2.941625 2.931427 4.282628 1.095569 3.425859 2.154424 3.923578 3.418752 6.862417 5.852310 8.211969 6.756990 9.179975 9.288097 8.022809 3.837993 2.316870 3.493281 2.306225 3.832743 3.474728 4.921949 4.723275 4.717408 0.000000 4.675004 4.704697 11.610318 11.548171 10.919384 2.825445 2.179048 3.930446 3.941428 2.517317 3.424779 1.093500 3.901360 2.151613 3.406790 6.638361 5.149758 7.499720 7.397704 9.432397 8.882050 8.795934 4.688774 4.598226 3.797081 4.611006 4.695838 3.816509 3.599808 2.287041 2.298930 4.345650 0.000000 2.535884 4.802234 9.112698 8.157077 8.029196 4.755300 3.465993 5.105507 5.105639 6.030400 2.184326 3.902247 1.094245 3.438546 2.168140 4.622948 3.933593 6.030494 4.312036 6.734403 6.967741 5.538033 6.136717 4.569440 5.286672 4.573811 6.138542 5.282514 6.910373 6.232888 6.230900 2.495668 4.995349 0.000000 2.820684 2.226818 9.196884 9.317254 8.583801 4.787142 3.466491 5.729720 5.741952 4.934386 3.918248 2.183738 3.446153 1.090037 2.181072 4.314430 2.823303 5.048845 5.284212 7.099016 6.444030 6.631147 6.696592 6.051809 5.491070 6.068234 6.705665 5.511122 6.036128 4.666462 4.675027 5.013613 2.478893 4.339608 0.000000 4.026608 2.511896 4.858688 5.784369 4.675314 9.279092 7.783158 10.048669 10.053255 9.642964 7.570987 6.777451 6.368825 5.382856 5.138645 2.168189 2.657166 1.094238 3.441563 3.425397 2.181805 3.931733 11.110785 10.072293 9.749892 10.082178 11.114124 9.755035 10.747825 9.354392 9.355592 8.508410 7.206476 6.519053 4.728387 0.000000 2.393421 4.027347 5.780398 4.847370 4.668986 7.787260 6.300047 8.233920 8.258973 8.800774 5.335988 6.083101 3.939691 4.912877 3.656031 2.174194 2.777258 3.444844 1.092205 3.423015 3.934785 2.176172 9.316972 7.799844 8.181763 7.831885 9.340245 8.220825 9.811406 8.797798 8.811969 5.848478 7.032616 3.362001 5.174925 4.332767 0.000000 5.822251 4.950208 2.429559 3.974283 2.693151 11.493781 9.958525 12.167583 12.180506 12.013026 9.506346 9.104927 8.173476 7.690304 7.157979 3.454874 4.681661 2.190581 3.935018 2.170887 1.092748 3.453244 13.258242 12.040683 11.887754 12.059388 13.269794 11.907053 13.116169 11.759516 11.766569 10.316749 9.642515 8.031212 7.171734 2.549126 5.027184 0.000000 4.830115 5.860023 3.970180 2.424022 2.689072 10.317676 8.838648 10.708386 10.738177 11.339021 7.834260 8.591767 6.453163 7.360496 6.171485 3.452760 4.743736 3.930154 2.190765 2.169467 3.452511 1.092787 11.786202 10.206420 10.630214 10.243375 11.814580 10.677397 12.351319 11.312824 11.330285 8.251704 9.504724 5.761569 7.465896 5.024213 2.540034 4.335055 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1112388 0.0808955 0.0767090</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= 234 234 234 234 234 MxSgAt= 39 MxSgA2= 39.</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 13861 NPrTT= 71389 LenC2= 10671 LenP2D= 33805.</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= 254 RedAO= T EigKep= 5.61D-04 NBF= 254</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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= 234 234 234 234 234 MxSgAt= 39 MxSgA2= 39.</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">-1011.71852097648</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.81924349722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.100722520738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.48278124921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">11.336462248009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.85447589961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-11.371694650404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.16302411503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.308548215417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.04821145890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.114812656125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.21782911303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.169617654127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.27235873378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054529620752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.27490432046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002545586674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.27628095980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001376639346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.27659063208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000309672274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.27663601851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045386433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.27666333050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027311989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.27667387526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010544761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.27667708356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003208303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.27666823629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008847276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.27666850140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000265108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.27666839646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000104933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.27666858469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000188224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.27666864845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000063767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.27666865499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.27666865526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.27666865532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.27666865530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000014</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">-1012.27666866</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.008764611471e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.618717169488e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.969044648897e+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=532916089.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      215224 IEndB=      215224 NGot=   939524096 MDV=   414898568</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   414898568 LenY=   414833611</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=  32385 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.09335426e+00 -8.09268140e-02 1.10331288e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002123049 -0.004800590 0.010564175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012018539 0.028201855 -0.066076404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.066658415 0.040240202 -0.057720432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015516721 -0.048834036 0.082208424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.068877957 0.007170849 -0.020536752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002377808 -0.001837878 -0.001601599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010721148 -0.001643013 0.000337186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002371942 0.003783161 0.000913769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001236288 -0.001488530 0.001959273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000288335 0.000439862 -0.001021417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002813042 0.000725956 0.008248438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002358519 0.000362174 -0.006706586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002693121 -0.000091703 -0.000413335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000840559 0.000134745 -0.013890565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006663726 -0.000564787 0.009786662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010371617 0.004096289 -0.008985514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023950556 -0.022220476 0.053723006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000899948 0.004226046 -0.008274956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004867076 -0.005783178 0.009827912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005829062 0.000891572 -0.002061509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011509377 0.005318420 -0.007216738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004062327 -0.006781996 0.011339527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008038076 -0.000967108 0.000242483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003311850 0.000821012 0.006305367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002415495 0.003865694 -0.004883291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001250076 0.001267457 0.005926108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007109835 0.001185468 -0.000784442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002744672 -0.005808387 -0.001897865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006040802 0.000607891 0.002545567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000887779 0.004656334 -0.004585889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002800669 -0.006061136 -0.002140936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000322186 -0.000148761 0.001921252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000501644 -0.000880777 -0.000835247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003455044 -0.000222160 0.002746641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001241960 -0.000269693 0.001822146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001172571 -0.000848802 0.001062741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001867639 0.001327215 -0.001987979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000597208 -0.001271587 0.002188465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000890835 0.001202393 -0.002047684</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.082208424</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017394278</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">-1012.29908434595</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.29910257358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018227635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.29910182734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000746248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.29910272568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000898346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.29910272924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.29910278582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.29910278919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.29910278947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.29910278952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.29910278952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1012.29910279</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.007446879269e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.566288357742e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.943685163662e+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=532916089.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      215224 IEndB=      215224 NGot=   939524096 MDV=   414898568</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   414898568 LenY=   414833611</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=  32385 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="254">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254</array>
                     <array dataType="xsd:string" dictRef="x:label" size="254">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="254">-18.838594 -18.810014 -18.809954 -18.783654 -14.220380 -10.057521 -9.991050 -9.984218 -9.962574 -9.951031 -9.950779 -9.948749 -9.947111 -9.929474 -9.923676 -9.921935 -9.917886 -9.917395 -9.915337 -9.890364 -9.890346 -9.890319 -1.119291 -1.035951 -0.964179 -0.963203 -0.832284 -0.797442 -0.764045 -0.748565 -0.720666 -0.697712 -0.691399 -0.665126 -0.624855 -0.622216 -0.611710 -0.590475 -0.566662 -0.557891 -0.534818 -0.513090 -0.503702 -0.489726 -0.477996 -0.464094 -0.448163 -0.438336 -0.432503 -0.431154 -0.425523 -0.421922 -0.415516 -0.408433 -0.397380 -0.391193 -0.387389 -0.380008 -0.370350 -0.369089 -0.355915 -0.346208 -0.341926 -0.339731 -0.332353 -0.325714 -0.319849 -0.307194 -0.294680 -0.291757 -0.286642 -0.279187 -0.272735 -0.267535 -0.265655 -0.250173 -0.247069 -0.239975 -0.219443 -0.152871 -0.100230 -0.076749 -0.050804 -0.043447 -0.013422 0.039323 0.050566 0.074757 0.076645 0.086190 0.086355 0.095773 0.106779 0.110523 0.114427 0.120184 0.123673 0.127765 0.132572 0.137332 0.141101 0.150423 0.153036 0.158144 0.159698 0.162483 0.169095 0.169349 0.174945 0.183908 0.195917 0.202418 0.203939 0.210373 0.213255 0.226259 0.229587 0.231282 0.243518 0.249906 0.254878 0.259477 0.265045 0.272343 0.278983 0.285534 0.287056 0.297119 0.301252 0.304517 0.306489 0.315292 0.318412 0.324849 0.325389 0.330441 0.338196 0.338932 0.351990 0.354922 0.360547 0.364480 0.365534 0.372633 0.379010 0.384184 0.387894 0.388240 0.394847 0.399469 0.402125 0.420774 0.425939 0.428467 0.437382 0.441777 0.443388 0.462220 0.465111 0.479780 0.485155 0.488512 0.495911 0.508843 0.512091 0.524863 0.533412 0.535993 0.555918 0.557333 0.587316 0.595395 0.605965 0.615279 0.631333 0.637816 0.650310 0.658001 0.661536 0.673811 0.698390 0.710321 0.714536 0.724772 0.727952 0.767533 0.800650 0.811496 0.812721 0.846091 0.864666 0.869354 0.877422 0.881802 0.900332 0.917436 0.932073 0.939308 0.945149 0.950985 0.964036 1.001488 1.014753 1.038547 1.039595 1.046897 1.051481 1.079410 1.082345 1.084599 1.118106 1.133067 1.144035 1.160192 1.164566 1.177299 1.184991 1.243416 1.247578 1.250666 1.266148 1.299002 1.326052 1.362701 1.382703 1.438422 1.443167 1.492580 1.533477 1.671114 1.734008 1.746617 22.235456 22.314979 22.452340 22.523614 22.537594 22.547957 22.565044 22.578372 22.619996 22.623821 22.625766 22.652642 22.686588 22.706864 22.719290 22.740264 22.779888 31.332156 41.438808 41.498808 41.533062 41.544350</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="254">29.114803 29.116639 29.116907 29.116653 22.046805 15.956467 15.954767 15.957000 15.953542 15.953969 15.954134 15.954214 15.954209 15.960483 15.955200 15.953836 15.954322 15.953859 15.954000 15.956320 15.956461 15.956650 2.499239 2.514249 2.820056 2.799801 1.580424 1.518537 1.763358 1.496797 1.642499 1.756245 1.620231 1.895800 1.331373 1.336466 1.870356 1.599808 1.636743 1.715445 1.431442 1.758957 1.278127 2.130653 1.708464 1.945178 1.676559 1.734879 1.476814 1.512828 1.424105 1.858968 1.215662 1.448829 0.966746 1.180384 1.349546 1.544103 1.351261 1.145919 1.026255 1.567289 1.340324 1.301497 1.553825 1.058297 1.660069 1.466918 1.437185 1.459891 1.372325 2.242020 1.478559 1.391044 2.386874 2.462443 2.572472 1.145111 1.512948 2.352124 2.164066 1.422425 1.393017 1.638815 2.100081 2.367586 2.539825 1.450176 1.846555 1.706054 1.707350 1.492569 1.254478 1.192075 1.098686 1.464926 1.437039 1.623441 1.611122 1.702664 1.447717 1.549030 1.642227 1.121584 1.145011 1.756858 0.990543 1.433532 1.234891 2.087365 1.547533 1.607407 1.235248 1.660872 1.705593 1.227393 1.508396 1.444136 1.765168 2.104416 1.296818 1.593185 1.599569 1.418300 1.086904 1.120657 1.550596 1.667638 1.318155 1.660278 1.276266 1.853023 1.625479 1.544521 1.622567 1.693733 1.589992 1.789032 1.585326 1.936186 1.544973 1.793924 1.693768 1.909447 2.171736 0.987295 2.313920 2.039758 1.657643 2.254011 2.317540 2.058226 2.217267 1.740014 1.970292 2.392420 1.576389 2.462556 1.616412 2.340064 1.514423 2.298793 2.333810 2.393969 1.639221 1.978176 2.370034 2.403315 2.195902 1.826131 3.340748 2.592881 3.111683 2.668770 2.005781 2.339756 2.271771 2.521532 2.651423 2.520555 2.224840 2.397392 2.587613 1.929516 2.398785 2.373946 2.329252 2.219468 2.690099 2.663217 2.586070 2.717559 2.850425 2.796098 2.803159 2.645394 2.856400 2.859336 3.173955 2.862411 3.036062 2.989956 2.963569 3.008746 2.952281 2.981564 2.805240 2.899217 2.634024 2.826490 2.868720 2.571311 2.600833 2.688991 2.802550 2.789028 2.731504 2.772242 2.691217 2.570316 2.967108 2.958503 2.846054 3.601124 3.175163 3.053186 3.074929 3.120329 4.838253 5.065987 5.357811 5.318657 57.410284 57.406604 57.409127 57.410225 57.407268 57.403053 57.408820 57.397463 57.393296 57.398099 57.394076 57.399074 57.398646 57.387612 57.398606 57.382784 57.383606 80.066826 105.851825 105.848489 105.840124 105.838636</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.007446879269D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5837.500S</scalar>
               </property>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
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                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="254">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="254">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="254">1.13230 0.85937 0.94326 0.89572 1.01318 1.23692 1.19555 0.21023 0.46971 0.35042 1.13253 0.85914 0.97615 0.86025 1.30384 1.01368 1.05869 0.42362 0.37732 0.22471 1.13277 0.85881 0.99229 0.93113 1.13060 1.03493 1.11833 0.31941 0.36745 0.31448 1.13277 0.85881 0.99222 0.93066 1.36118 1.03520 0.88776 0.44441 0.36783 0.19061 1.15967 0.83046 0.89536 0.64607 1.00003 0.96000 0.94719 0.16634 0.31108 0.05612 1.17439 0.81397 0.72518 0.51680 0.84395 0.85465 0.86382 0.06021 0.00942 0.00790 1.17444 0.81389 0.75538 0.43406 0.90600 0.74970 0.91048 -0.14536 0.20094 -0.30416 1.17428 0.81427 0.72578 0.70036 0.91296 0.88329 0.89973 0.21109 0.17220 0.20263 1.17428 0.81427 0.72573 0.70043 0.91310 0.87372 0.90932 0.21158 0.15577 0.21874 1.17426 0.81424 0.72352 0.71610 0.90881 0.91864 0.87661 0.23807 0.22602 0.14818 1.17437 0.81402 0.75143 0.54348 0.91857 0.76436 0.93508 0.07786 0.24474 0.14902 1.17437 0.81395 0.74806 0.59871 0.91829 0.75972 0.93788 0.04022 0.25629 0.15933 1.17435 0.81403 0.74781 0.57534 0.93159 0.77547 0.92066 0.11048 0.24650 0.15412 1.17434 0.81401 0.74974 0.55921 0.92531 0.76548 0.93773 0.03186 0.24437 0.13644 1.17445 0.81400 0.77229 0.33027 0.71357 0.84363 0.97196 -0.08219 0.20720 -0.12599 1.17438 0.81385 0.75746 0.48973 0.89366 0.77620 0.92909 -0.06401 0.22856 -0.23394 1.17459 0.81386 0.80282 0.23847 0.88195 0.74477 0.82643 0.08692 0.16523 0.10430 1.17439 0.81400 0.75467 0.57518 0.91293 0.73270 0.96173 0.01337 0.21444 0.15834 1.17440 0.81398 0.75435 0.58021 0.94379 0.73477 0.92812 0.07905 0.21737 0.07814 1.17443 0.81398 0.77239 0.36045 0.78743 0.82976 0.94488 -0.07948 0.22095 -0.21261 1.17438 0.81403 0.75481 0.57140 0.95547 0.74073 0.91993 0.12697 0.21359 0.08317 1.17438 0.81403 0.75535 0.55906 0.91434 0.74167 0.95970 0.05538 0.21527 0.15414 0.51078 0.27824 0.51314 0.27240 0.51047 0.26510 0.51324 0.27276 0.51074 0.27826 0.51047 0.26492 0.51112 0.26923 0.51143 0.27103 0.51135 0.27070 0.51709 0.24845 0.51762 0.22980 0.51254 0.23766 0.50671 0.19300 0.50805 0.21041 0.51022 0.21228 0.50576 0.20255 0.50588 0.20435</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.306662 -0.229931 -0.200187 -0.201454 0.027687 0.129712 0.504619 -0.696573 -0.696931 -0.744452 -0.372947 -0.406833 -0.450348 -0.338503 0.380811 0.235012 0.160662 -0.311757 -0.304185 0.387828 -0.354483 -0.343320 0.210985 0.214460 0.224431 0.213996 0.210997 0.224614 0.219650 0.217542 0.217954 0.234461 0.252583 0.249791 0.300284 0.281536 0.277495 0.291692 0.289763</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.38413324e+00 -3.99460931e-02 1.74433415e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-6.0599 -0.1015 0.4434</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.0769</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-153.3590 -131.4912 -126.2937</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.1063 -9.8302 -0.6826</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-16.3110 5.5567 10.7543 0.1063 -9.8302 -0.6826</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-420.1110 -7.2306 16.8334 35.0489 -4.4816 -73.3553 5.7182 -3.6586 1.8571 1.4238</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-18550.4083 -320.8793 -1147.8637 -90.2721 -685.4650 -80.5498 32.2587 -246.2952 23.6304 -2736.9182 -2918.3659 -257.0569 2.2169 -38.0538 -18.4047</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">-1012.2991028</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.127E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.802E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-12.1268433,4.1312948,7.9955484,0.0790174,-7.3085017,-0.5074776</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H17N1O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.3841332 -0.0399461 0.1744334</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="-0.04640774"
                        y3="0.00032501"
                        z3="0.05851394">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000032822 -0.000025914 -0.000013796</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000026806 -0.000003061 0.000015153</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000003534 -0.000001714 -0.000003449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000004859 -0.000001726 -0.000003742</array>
                     </property>
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                  <bond atomRefs2="a16 a18" order="S"/>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H17NO4/c1-17(2,3)13-6-10-15(11-7-13)22-16(19)12-4-8-14(9-5-12)18(20)21/h4-11H,1-3H3">
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      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000221861</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H17NO4)]</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>
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                  <atom elementType="H"
                        id="a37"
                        x3="1.77114"
                        y3="-0.07434"
                        z3="1.61396"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.47696"
                        y3="0.20603"
                        z3="-1.77145"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.19895"
                        y3="-0.08786"
                        z3="2.36051"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
               </bondArray>
               <formula concise="C17H17NO4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">282.1861999999998</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/C17H17NO4/c1-17(2,3)13-6-10-15(11-7-13)22-16(19)12-4-8-14(9-5-12)18(20)21/h4-11H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,18,19,11,12,21,22,13,14,16,7,20,15,17,6,5,2,3,4,1/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:39OO1O1O1NCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s6;s6;s7;s7;s11;s12;s1s13s14;;s1s2s16;s16;s16;s5;s18s20;s19s20;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s18;s19;s21;s22;/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-15973.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=000221861-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">000221861</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000309 0.000050 0.069788 0.017425</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.949437e-06</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">1602.8572470116</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">254</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">596</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">254</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">79</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">79</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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="-0.046408"
                                 y3="0.000325"
                                 z3="0.058514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.546746"
                                 y3="0.173292"
                                 z3="-2.21476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="7.275388"
                                 y3="0.126864"
                                 z3="-0.139844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="6.600128"
                                 y3="-0.030612"
                                 z3="2.033472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="6.361087"
                                 y3="0.051093"
                                 z3="0.76772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-5.863759"
                                 y3="-0.043268"
                                 z3="0.081403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.319328"
                                 y3="-0.030684"
                                 z3="0.003103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-6.343379"
                                 y3="1.156864"
                                 z3="0.953569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-6.337097"
                                 y3="-1.376782"
                                 z3="0.736064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-6.526664"
                                 y3="0.073764"
                                 z3="-1.314882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.54805"
                                 y3="-0.136323"
                                 z3="1.195491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.610333"
                                 y3="0.086995"
                                 z3="-1.217617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.142826"
                                 y3="-0.12379"
                                 z3="1.167238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.196771"
                                 y3="0.10215"
                                 z3="-1.277563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.472863"
                                 y3="-0.004056"
                                 z3="-0.070694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.268278"
                                 y3="0.073805"
                                 z3="-0.497451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.860011"
                                 y3="0.089859"
                                 z3="-1.00445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.309268"
                                 y3="0.153118"
                                 z3="-1.460031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.581765"
                                 y3="-0.013832"
                                 z3="0.884471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.94017"
                                 y3="0.058718"
                                 z3="0.326865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.655139"
                                 y3="0.145969"
                                 z3="-1.053735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.924599"
                                 y3="-0.021657"
                                 z3="1.304793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-7.44653"
                                 y3="1.152014"
                                 z3="1.033839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.929556"
                                 y3="1.110996"
                                 z3="1.976968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.032964"
                                 y3="2.118371"
                                 z3="0.505265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.92823"
                                 y3="-1.502015"
                                 z3="1.754626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-7.440601"
                                 y3="-1.392944"
                                 z3="0.810699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.018008"
                                 y3="-2.246629"
                                 z3="0.133338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-7.626094"
                                 y3="0.05991"
                                 z3="-1.203419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.254363"
                                 y3="1.018413"
                                 z3="-1.820926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.247385"
                                 y3="-0.769215"
                                 z3="-1.973681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.049227"
                                 y3="-0.229452"
                                 z3="2.165243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.157639"
                                 y3="0.170519"
                                 z3="-2.160603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.554924"
                                 y3="-0.204432"
                                 z3="2.086607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.679907"
                                 y3="0.193498"
                                 z3="-2.23291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.039776"
                                 y3="0.220218"
                                 z3="-2.51844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.771144"
                                 y3="-0.074335"
                                 z3="1.613955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.476955"
                                 y3="0.206031"
                                 z3="-1.771446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.198951"
                                 y3="-0.08786"
                                 z3="2.360506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                        </bondArray>
                        <formula concise="C17H17NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">282.1861999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H17NO4/c1-17(2,3)13-6-10-15(11-7-13)22-16(19)12-4-8-14(9-5-12)18(20)21/h4-11H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,18,19,11,12,21,22,13,14,16,7,20,15,17,6,5,2,3,4,1/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:39OO1O1O1NCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s6;s6;s7;s7;s11;s12;s1s13s14;;s1s2s16;s16;s16;s5;s18s20;s19s20;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 2.355743 0.000000 7.325575 7.041453 0.000000 6.933820 7.398141 2.281245 0.000000 6.446824 6.535800 1.290488 1.290715 0.000000 5.817559 6.812770 13.142111 12.615832 12.244460 0.000000 4.273392 5.351560 11.596667 11.106616 10.708062 1.546466 0.000000 6.464561 7.647192 13.701360 13.042648 12.753851 1.559175 2.531884 0.000000 6.475204 7.648358 13.723262 13.071619 12.778251 1.559131 2.533891 2.542973 0.000000 6.624600 7.131116 13.852082 13.547510 13.054956 1.550081 2.572999 2.520430 2.519206 0.000000 3.684140 5.337886 10.908675 10.183266 9.920137 2.571451 1.424015 3.089454 3.086842 3.901058 0.000000 3.786500 4.275868 10.939018 10.716199 10.167206 2.604295 1.416573 3.650782 3.659884 2.917983 2.424220 0.000000 2.374793 4.331278 9.511785 8.786256 8.515089 3.876966 2.470028 4.396632 4.398614 5.041625 1.405564 2.808120 0.000000 2.533679 2.900049 9.540273 9.400320 8.799018 3.913405 2.482539 4.825425 4.835725 4.330147 2.828219 1.414914 2.455812 0.000000 1.432302 2.950812 8.749504 8.342746 7.878880 4.393704 2.847546 5.110653 5.118204 5.205282 2.434568 2.427447 1.412679 1.411331 0.000000 2.381652 2.433664 5.020144 5.018107 4.283954 8.153453 6.607422 8.799950 8.813526 8.832848 6.061343 5.922574 4.718906 4.532774 3.766208 0.000000 1.399823 1.252975 6.473482 6.495570 5.779613 6.812186 5.277807 7.540634 7.548430 7.393213 4.931724 4.475424 3.711995 3.068983 2.514562 1.496837 0.000000 3.686446 2.863835 4.180154 4.802924 3.779799 9.303710 7.769815 10.000328 10.010783 9.837323 7.359238 6.924162 6.058428 5.509297 4.982343 1.420039 2.492071 0.000000 2.754941 3.712351 4.806154 4.179441 3.781682 8.483670 6.957167 9.001861 9.023622 9.370609 6.138922 6.539955 4.734322 5.246165 4.165626 1.419740 2.557970 2.460452 0.000000 4.994135 5.076924 2.382374 2.382425 1.487755 10.807198 9.265588 11.354169 11.375625 11.583775 8.534778 8.688920 7.135010 7.315190 6.425651 2.796199 4.291977 2.421105 2.424513 0.000000 4.833514 4.269382 2.775116 3.653082 2.497390 10.581662 9.038206 11.225800 11.240614 11.185085 8.510641 8.267307 7.156663 6.855705 6.208163 2.451890 3.795863 1.405879 2.842720 1.412413 0.000000 4.162042 4.882125 3.651961 2.772996 2.496040 9.864538 8.346066 10.341356 10.366399 10.775004 7.474328 7.946670 6.069843 6.644927 5.569997 2.449611 3.838846 2.837857 1.407102 1.412157 2.474761 0.000000 7.552447 8.683533 14.804166 14.131754 13.853993 2.200227 3.498655 1.106078 2.777467 2.743222 4.109025 4.573809 5.456624 5.831360 6.183946 9.893679 8.618667 11.086224 10.096941 12.454937 12.321546 11.434749 0.000000 6.286930 7.771252 13.409696 12.581711 12.395385 2.220320 2.791489 1.104852 2.809799 3.502665 2.799657 4.078326 4.064441 5.054050 5.029749 8.625717 7.485305 9.903856 8.654558 11.044504 11.052249 9.941785 1.786725 0.000000 6.365890 7.380681 13.471989 12.905369 12.568016 2.209292 2.794128 1.105364 3.515944 2.781563 3.425617 3.600549 4.538576 4.686150 5.062701 8.607921 7.342153 9.746892 8.882772 11.166184 10.979818 10.216263 1.792039 1.786451 0.000000 6.303146 7.777403 13.437924 12.617549 12.426320 2.220760 2.796643 2.807789 1.104683 3.501868 2.800536 4.090456 4.071095 5.068659 5.042417 8.645103 7.498452 9.919922 8.682849 11.072331 11.072960 9.973568 3.141439 2.622454 3.831327 0.000000 7.561817 8.683560 14.824766 14.159562 13.877092 2.199984 3.500044 2.779538 1.106143 2.739454 4.108420 4.579873 5.459331 5.838998 6.190296 9.905803 8.625174 11.095324 10.117075 12.474971 12.334962 11.458286 2.554729 3.148516 3.795269 1.786102 0.000000 6.380784 7.380080 13.506386 12.951394 12.606505 2.209364 2.795154 3.516022 1.105319 2.782139 3.417931 3.614938 4.537888 4.702048 5.072387 8.628143 7.352611 9.761951 8.916596 11.199721 11.002260 10.255644 3.795043 3.831506 4.380842 1.786361 1.792029 0.000000 7.684248 8.235957 14.939539 14.590101 14.125392 2.183401 3.521165 2.738843 2.736273 1.105153 4.735369 4.015877 5.976620 5.429994 6.256949 9.919535 8.488490 10.938770 10.419458 12.659098 12.282447 11.820165 2.496048 3.754715 3.113668 3.751317 2.490354 3.113355 0.000000 6.565630 6.864723 13.662908 13.460861 12.914580 2.213277 2.858679 2.779373 3.504569 1.105708 4.213824 2.867476 5.209461 4.195096 5.193409 8.676363 7.221022 9.609475 9.298487 11.439038 10.971188 10.698744 3.096578 3.812882 2.582652 4.386740 3.761283 3.812546 1.783729 0.000000 6.570702 6.863429 13.675939 13.478182 12.929105 2.213038 2.858410 3.505394 2.778471 1.105724 4.210773 2.873808 5.208584 4.201349 5.196430 8.683689 7.224437 9.614788 9.310936 11.451610 10.979476 10.713379 3.764870 4.386780 3.811732 3.813021 3.092826 2.583582 1.783701 1.794156 0.000000 4.529201 6.361572 11.562322 10.652026 10.507446 2.769401 2.187993 2.941625 2.931428 4.282628 1.095568 3.425859 2.154424 3.923578 3.418753 6.862417 5.852310 8.211968 6.756991 9.179975 9.288097 8.022808 3.837993 2.316870 3.493281 2.306225 3.832743 3.474729 4.921950 4.723276 4.717408 0.000000 4.675004 4.704698 11.610318 11.548172 10.919383 2.825445 2.179048 3.930446 3.941428 2.517317 3.424780 1.093500 3.901361 2.151613 3.406790 6.638361 5.149758 7.499720 7.397704 9.432398 8.882050 8.795935 4.688773 4.598226 3.797081 4.611006 4.695838 3.816509 3.599808 2.287041 2.298930 4.345650 0.000000 2.535884 4.802234 9.112697 8.157077 8.029196 4.755300 3.465993 5.105507 5.105639 6.030400 2.184325 3.902247 1.094245 3.438546 2.168140 4.622948 3.933593 6.030493 4.312036 6.734403 6.967741 5.538033 6.136716 4.569439 5.286672 4.573810 6.138542 5.282513 6.910373 6.232888 6.230900 2.495668 4.995348 0.000000 2.820684 2.226819 9.196884 9.317254 8.583801 4.787141 3.466490 5.729720 5.741951 4.934386 3.918249 2.183737 3.446153 1.090037 2.181071 4.314430 2.823303 5.048845 5.284212 7.099016 6.444030 6.631148 6.696592 6.051809 5.491069 6.068233 6.705665 5.511122 6.036128 4.666462 4.675026 5.013613 2.478893 4.339608 0.000000 4.026609 2.511896 4.858687 5.784369 4.675314 9.279092 7.783158 10.048669 10.053256 9.642965 7.570988 6.777451 6.368825 5.382856 5.138645 2.168189 2.657167 1.094239 3.441563 3.425396 2.181805 3.931733 11.110785 10.072293 9.749892 10.082178 11.114124 9.755035 10.747826 9.354393 9.355592 8.508411 7.206476 6.519053 4.728388 0.000000 2.393421 4.027348 5.780397 4.847370 4.668985 7.787260 6.300048 8.233920 8.258973 8.800775 5.335989 6.083101 3.939691 4.912878 3.656031 2.174195 2.777259 3.444844 1.092206 3.423015 3.934785 2.176172 9.316973 7.799844 8.181764 7.831885 9.340246 8.220826 9.811407 8.797799 8.811969 5.848478 7.032618 3.362001 5.174926 4.332768 0.000000 5.822251 4.950208 2.429558 3.974282 2.693150 11.493781 9.958525 12.167583 12.180506 12.013027 9.506347 9.104927 8.173476 7.690304 7.157979 3.454874 4.681661 2.190581 3.935017 2.170887 1.092748 3.453244 13.258242 12.040684 11.887754 12.059388 13.269795 11.907053 13.116169 11.759517 11.766569 10.316749 9.642516 8.031213 7.171735 2.549126 5.027184 0.000000 4.830116 5.860022 3.970179 2.424021 2.689072 10.317676 8.838648 10.708386 10.738177 11.339022 7.834260 8.591767 6.453163 7.360497 6.171485 3.452760 4.743736 3.930154 2.190765 2.169467 3.452510 1.092786 11.786202 10.206420 10.630214 10.243374 11.814581 10.677397 12.351319 11.312824 11.330285 8.251704 9.504724 5.761570 7.465896 5.024213 2.540033 4.335054 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H17NO4</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="0.052211"
                                 y3="-0.080192"
                                 z3="-0.015947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.585423"
                                 y3="2.214411"
                                 z3="-0.014707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="7.366863"
                                 y3="0.318771"
                                 z3="0.011289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="6.749029"
                                 y3="-1.877201"
                                 z3="0.019217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="6.476706"
                                 y3="-0.615563"
                                 z3="0.011924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-5.762553"
                                 y3="-0.258735"
                                 z3="0.009463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.220749"
                                 y3="-0.139253"
                                 z3="-0.001499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-6.206881"
                                 y3="-1.053742"
                                 z3="1.274991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-6.230861"
                                 y3="-1.020674"
                                 z3="-1.267653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-6.461749"
                                 y3="1.124496"
                                 z3="0.03286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.418618"
                                 y3="-1.315527"
                                 z3="-0.029532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.543863"
                                 y3="1.104961"
                                 z3="0.019386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.014613"
                                 y3="-1.249597"
                                 z3="-0.035316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.132354"
                                 y3="1.202898"
                                 z3="0.013828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.377188"
                                 y3="0.010904"
                                 z3="-0.013176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.351646"
                                 y3="0.54015"
                                 z3="-0.009624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.930426"
                                 y3="1.009871"
                                 z3="-0.014005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.366989"
                                 y3="1.532915"
                                 z3="-0.01217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.701463"
                                 y3="-0.83579"
                                 z3="-0.000705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.044546"
                                 y3="-0.212733"
                                 z3="0.004067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.723205"
                                 y3="1.162608"
                                 z3="-0.00547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.055016"
                                 y3="-1.220211"
                                 z3="0.00637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-7.307459"
                                 y3="-1.163054"
                                 z3="1.288709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.766045"
                                 y3="-2.066565"
                                 z3="1.298478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.899439"
                                 y3="-0.528826"
                                 z3="2.197906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.795873"
                                 y3="-2.034567"
                                 z3="-1.323611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-7.332053"
                                 y3="-1.125199"
                                 z3="-1.265621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.936546"
                                 y3="-0.474533"
                                 z3="-2.182442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-7.557852"
                                 y3="0.983528"
                                 z3="0.03981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.194127"
                                 y3="1.704756"
                                 z3="0.935227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.208482"
                                 y3="1.727449"
                                 z3="-0.858728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.894309"
                                 y3="-2.30229"
                                 z3="-0.046485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.115594"
                                 y3="2.036845"
                                 z3="0.040812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.402912"
                                 y3="-2.15666"
                                 z3="-0.056045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.640611"
                                 y3="2.175581"
                                 z3="0.029865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.069684"
                                 y3="2.585971"
                                 z3="-0.018682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.910284"
                                 y3="-1.588748"
                                 z3="0.00108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.525889"
                                 y3="1.904089"
                                 z3="-0.006973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.357115"
                                 y3="-2.270386"
                                 z3="0.013525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                        </bondArray>
                        <formula concise="C17H17NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">282.1861999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H17NO4/c1-17(2,3)13-6-10-15(11-7-13)22-16(19)12-4-8-14(9-5-12)18(20)21/h4-11H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,18,19,11,12,21,22,13,14,16,7,20,15,17,6,5,2,3,4,1/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:39OO1O1O1NCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s6;s6;s7;s7;s11;s12;s1s13s14;;s1s2s16;s16;s16;s5;s18s20;s19s20;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1112389 0.0808955 0.0767090</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= 13861 NPrTT= 71389 LenC2= 10671 LenP2D= 33805.</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= 254 RedAO= T EigKep= 5.61D-04 NBF= 254</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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= 234 234 234 234 234 MxSgAt= 39 MxSgA2= 39.</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">-1011.72778894369</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.82898076492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.101191821229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1005.78599700483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">6.042983760090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.91006226633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-6.124065261501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.20077482594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.290712559609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.99603653499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.204738290949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.23413818334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.238101648343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.21612659474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.018011588595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.29096631688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074839722141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.29488313432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003916817440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.29904449047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004161356145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.29920665450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000162164035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.29922313047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016475965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.29912067722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000102453252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.29911101973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009657483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.29912365364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012633906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.29912416852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000514885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.29912425920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000090680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.29912438191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000122709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.29912440983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.29912441116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.29912441127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.29912441131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</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">-1012.29912441</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.007446808752e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.566288216747e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.943685036572e+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=532916509.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      215644 IEndB=      215644 NGot=   939524096 MDV=   414898148</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   414898148 LenY=   414833191</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=  32385 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=    39.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     40 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=111111111111111111111111111111111111111</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= 939523448 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=532712535.</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= 32385 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 1.02D+03 1.88D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 117 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 5.96D+02 5.72D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 1.89D+00 1.67D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 1.18D-03 3.81D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 2.09D-07 4.52D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">20 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 3.19D-11 9.35D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 4.14D-15 7.17D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 577 with 120 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 235.90 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">400.402 1.654 204.748 0.082 0.290 102.545</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">630.990 15.363 521.067 0.201 0.884 156.429</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">PT3114.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Dec  1 11:28:25 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="79">-18.83860 -18.81001 -18.80996 -18.78366 -14.22038 -10.05753 -9.99105 -9.98422 -9.96258 -9.95104 -9.95079 -9.94876 -9.94712 -9.92947 -9.92367 -9.92194 -9.91789 -9.91739 -9.91534 -9.89036 -9.89034 -9.89032 -1.11929 -1.03596 -0.96418 -0.96321 -0.83229 -0.79745 -0.76405 -0.74856 -0.72067 -0.69771 -0.69140 -0.66513 -0.62486 -0.62221 -0.61171 -0.59048 -0.56666 -0.55789 -0.53482 -0.51309 -0.50370 -0.48973 -0.47800 -0.46410 -0.44817 -0.43834 -0.43250 -0.43116 -0.42552 -0.42192 -0.41552 -0.40843 -0.39738 -0.39119 -0.38739 -0.38001 -0.37035 -0.36909 -0.35591 -0.34621 -0.34193 -0.33973 -0.33236 -0.32571 -0.31985 -0.30719 -0.29468 -0.29175 -0.28664 -0.27919 -0.27273 -0.26754 -0.26566 -0.25018 -0.24707 -0.23997 -0.21944</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="175">-0.15287 -0.10023 -0.07675 -0.05080 -0.04345 -0.01343 0.03931 0.05056 0.07476 0.07664 0.08619 0.08635 0.09577 0.10678 0.11053 0.11443 0.12018 0.12367 0.12776 0.13257 0.13733 0.14110 0.15042 0.15303 0.15814 0.15969 0.16248 0.16910 0.16934 0.17494 0.18388 0.19591 0.20242 0.20394 0.21038 0.21325 0.22623 0.22959 0.23129 0.24352 0.24990 0.25483 0.25947 0.26505 0.27234 0.27899 0.28555 0.28706 0.29711 0.30126 0.30450 0.30649 0.31529 0.31840 0.32486 0.32539 0.33044 0.33818 0.33893 0.35200 0.35492 0.36053 0.36444 0.36554 0.37262 0.37900 0.38418 0.38789 0.38822 0.39485 0.39945 0.40212 0.42077 0.42594 0.42848 0.43737 0.44177 0.44337 0.46220 0.46511 0.47978 0.48515 0.48850 0.49591 0.50884 0.51207 0.52486 0.53341 0.53600 0.55591 0.55737 0.58731 0.59539 0.60596 0.61529 0.63138 0.63782 0.65031 0.65800 0.66154 0.67381 0.69840 0.71031 0.71453 0.72477 0.72794 0.76753 0.80066 0.81150 0.81272 0.84610 0.86466 0.86935 0.87743 0.88181 0.90032 0.91743 0.93205 0.93931 0.94516 0.95098 0.96403 1.00149 1.01475 1.03855 1.03960 1.04689 1.05148 1.07940 1.08235 1.08462 1.11811 1.13307 1.14403 1.16020 1.16457 1.17728 1.18498 1.24343 1.24758 1.25067 1.26615 1.29900 1.32604 1.36271 1.38271 1.43842 1.44318 1.49257 1.53347 1.67110 1.73401 1.74661 22.23545 22.31498 22.45234 22.52362 22.53759 22.54795 22.56504 22.57837 22.61999 22.62383 22.62576 22.65265 22.68658 22.70687 22.71929 22.74026 22.77989 31.33215 41.43881 41.49880 41.53306 41.54435</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="39">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="39">-0.306622 -0.229892 -0.200187 -0.201450 0.027688 0.129999 0.504636 -0.696626 -0.696925 -0.744645 -0.373122 -0.406817 -0.450416 -0.338312 0.380746 0.235004 0.160555 -0.311812 -0.304189 0.387866 -0.354518 -0.343357 0.210988 0.214464 0.224427 0.213990 0.210973 0.224590 0.219711 0.217572 0.217974 0.234488 0.252578 0.249804 0.300259 0.281565 0.277514 0.291716 0.289784</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O O O N C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.306622 -0.229892 -0.200187 -0.201450 0.027688 0.129999 0.504636 -0.046747 -0.047372 -0.089388 -0.138633 -0.154239 -0.200612 -0.038053 0.380746 0.235004 0.160555 -0.030247 -0.026675 0.387866 -0.062802 -0.053572</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.37864368e+00 -2.39160237e-01 4.45767657e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.00402361e+02 1.65420177e+00 2.04747968e+02 8.24029026e-02 2.89994850e-01 1.02545070e+02</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">-12.8247 -0.0008 -0.0005 0.0004 2.0842 5.1598 15.3843 22.2155 45.1985</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="111">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="111">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="111">10.3495 22.1566 45.1725 48.4424 56.2633 67.7917 81.5746 119.9101 135.8822 171.2086 201.3347 212.7912 236.2660 257.0353 271.8904 283.6373 305.4984 309.7819 312.0009 354.5657 360.5852 401.6914 410.0991 410.5284 431.2686 455.8617 460.8379 491.3780 519.2234 526.9443 551.6916 624.0666 627.7815 647.6816 652.4514 680.9999 693.6229 737.2756 762.4755 770.1925 783.0867 825.9495 835.3781 838.8757 854.3112 862.7955 888.2394 920.3840 932.9426 941.0533 962.8958 981.7131 1003.4599 1004.5069 1005.2011 1012.1201 1020.0731 1025.1613 1044.4317 1089.7757 1108.6056 1110.9815 1121.4170 1151.6198 1175.6202 1204.7096 1205.8048 1213.9049 1217.3170 1236.9841 1271.7420 1292.2358 1306.6602 1366.4118 1367.7784 1375.7427 1378.2812 1405.9267 1406.9786 1409.2882 1414.3649 1459.0629 1465.0556 1466.9707 1474.4486 1478.8865 1486.8629 1490.1949 1499.0480 1578.8373 1589.7918 1608.1251 1613.8676 1622.9896 2973.3345 2973.5313 2978.9370 3069.3946 3070.2870 3070.5091 3077.8149 3078.7922 3080.0866 3134.5277 3161.4325 3165.4425 3165.5126 3177.7774 3188.2254 3195.7530 3208.6573</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="111">3.9440 5.8890 4.6090 6.6778 5.1001 5.5969 8.3811 5.1878 5.7349 5.7897 1.2058 4.7669 3.2067 1.0893 4.6566 5.2561 4.4357 1.0746 3.0733 2.5642 3.8604 5.0923 2.8859 2.9699 3.7746 3.0608 4.1612 8.3515 5.2757 3.9770 2.4987 7.1164 7.1933 6.3740 5.6119 3.9571 8.1507 3.6334 4.9913 9.3634 7.7132 5.1282 1.3516 3.2371 1.4708 1.2482 1.6593 1.7367 1.6538 1.2092 1.3463 1.3402 3.6696 1.3494 2.9416 1.3662 1.4440 1.3821 4.5202 3.2530 1.3781 2.0482 1.3868 2.6593 1.2441 2.9885 1.6255 4.6283 2.4407 5.1000 3.1723 1.2629 1.2804 6.2871 7.2310 1.1845 1.2485 1.2265 9.0604 3.2636 4.2371 1.0507 1.0487 1.0934 2.3609 1.1138 1.0518 1.6669 1.2086 7.1434 8.8674 6.3207 6.6284 10.3944 1.0346 1.0349 1.0360 1.1002 1.1008 1.1000 1.0996 1.0984 1.0996 1.0880 1.0904 1.0901 1.0950 1.0891 1.0959 1.0971 1.0945</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="111">0.0002 0.0017 0.0055 0.0092 0.0095 0.0152 0.0329 0.0439 0.0624 0.1000 0.0288 0.1272 0.1055 0.0424 0.2028 0.2491 0.2439 0.0608 0.1763 0.1899 0.2957 0.4841 0.2860 0.2949 0.4136 0.3748 0.5207 1.1881 0.8380 0.6506 0.4481 1.6329 1.6703 1.5754 1.4075 1.0812 2.3104 1.1636 1.7097 3.2725 2.7868 2.0612 0.5557 1.3421 0.6324 0.5475 0.7713 0.8668 0.8481 0.6309 0.7355 0.7610 2.1771 0.8023 1.7512 0.8246 0.8853 0.8558 2.9051 2.2762 0.9979 1.4895 1.0275 2.0779 1.0130 2.5555 1.3925 4.0183 2.1310 4.5978 3.0229 1.2425 1.2880 6.9162 7.9704 1.3209 1.3973 1.4284 10.5675 3.8190 4.9939 1.3179 1.3262 1.3864 3.0241 1.4352 1.3700 2.1809 1.6001 10.4913 13.2047 9.6306 10.1717 16.1318 5.3890 5.3915 5.4165 6.1071 6.1140 6.1105 6.1373 6.1344 6.1463 6.2984 6.4212 6.4353 6.4650 6.4797 6.5635 6.6016 6.6393</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="111">0.0070 0.0692 0.0010 0.0915 0.1086 0.5748 5.0996 0.5898 1.6490 1.2847 0.4889 4.1964 0.3919 0.0898 0.0541 1.0193 0.0346 0.1513 4.0614 0.8029 6.8029 2.9733 0.0012 0.1397 0.0197 0.0725 1.3939 5.3149 1.6770 1.3723 23.3798 1.1653 0.1419 0.3695 0.8044 55.4092 2.1608 1.9071 2.5244 33.6608 15.2405 17.2350 14.8763 0.2718 46.7875 1.9631 60.7138 4.5679 2.2055 0.4010 1.6186 1.0798 38.6620 0.4315 38.9900 0.0005 7.2191 0.1775 254.1184 13.8757 9.4145 17.8745 15.6561 212.2170 4.2407 8.3924 286.0708 416.3524 17.6421 105.8973 44.9744 2.3405 3.0492 9.4541 84.1735 18.7784 22.2873 6.9660 6.2159 15.3291 60.4090 0.0289 0.7130 7.0312 6.9117 19.2481 12.5191 35.0274 74.5367 2.8287 43.0804 16.2410 7.6626 129.0246 32.4673 32.8749 32.0117 4.9164 6.1541 8.3714 42.5462 139.7408 42.8057 19.7064 15.2829 1.0320 1.9807 1.4416 0.4672 0.4601 3.2898</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="39">8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
                     <list cmlx:templateRef="mass">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="39">8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="39">15.99491 15.99491 15.99491 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">299.11576</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99999 0.00406 -1.2E-4 -0.00406 0.99999 6.9E-4 1.2E-4 -6.9E-4 1.0</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.05333 0.00388 0.00368</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.11124 0.08090 0.07671</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">794913.1</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="111">14.89 31.88 64.99 69.70 80.95 97.54 117.37 172.52 195.50 246.33 289.68 306.16 339.93 369.82 391.19 408.09 439.54 445.71 448.90 510.14 518.80 577.94 590.04 590.66 620.50 655.88 663.04 706.98 747.05 758.15 793.76 897.89 903.24 931.87 938.73 979.81 997.97 1060.77 1097.03 1108.13 1126.69 1188.36 1201.92 1206.95 1229.16 1241.37 1277.98 1324.23 1342.29 1353.96 1385.39 1412.46 1443.75 1445.26 1446.26 1456.21 1467.66 1474.98 1502.70 1567.94 1595.03 1598.45 1613.47 1656.92 1691.45 1733.31 1734.88 1746.54 1751.45 1779.74 1829.75 1859.24 1879.99 1965.96 1967.93 1979.38 1983.04 2022.81 2024.33 2027.65 2034.95 2099.26 2107.89 2110.64 2121.40 2127.79 2139.26 2144.06 2156.79 2271.59 2287.35 2313.73 2321.99 2335.12 4277.96 4278.24 4286.02 4416.17 4417.45 4417.77 4428.28 4429.69 4431.55 4509.88 4548.59 4554.36 4554.46 4572.11 4587.14 4597.97 4616.54</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.302766</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.323294</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.324238</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.250867</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-1011.996358</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-1011.975830</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-1011.974886</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-1012.048257</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">202.870</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">78.777</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">154.422</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.984</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">35.099</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">201.093</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">72.815</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">76.339</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.987</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">7.943</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.985</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.431</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.979</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.018</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.978</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.880</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.975</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.584</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.598</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.970</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.216</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.600</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.962</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.853</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.609</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.933</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.102</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.614</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.918</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.861</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.626</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.878</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.422</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.638</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.838</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.121</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.644</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.821</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.020</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.655</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.785</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.831</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.667</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.751</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.682</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.675</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.725</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.584</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.682</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.704</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.512</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.696</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.663</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.387</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.699</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.655</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.363</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.700</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.651</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.352</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.730</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.566</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.146</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.735</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.553</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.120</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.767</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.466</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.956</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.774</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.448</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.926</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.775</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.447</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.925</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.792</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.402</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.855</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.814</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.348</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.778</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.819</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.337</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.764</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.847</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.269</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.680</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">29</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.874</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.207</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.612</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">30</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.882</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.190</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.594</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">31</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.907</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.136</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.541</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.744512e+24</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">23.871872</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">54.967016</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.350331e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">8.544478</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">19.674388</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.203336e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.308214</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">19.130370</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.104515e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">7.019180</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">16.162259</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-6.0459 -0.6079 0.0011</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.0764</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-155.0413 -125.7008 -131.5521</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.1532 -0.2314 0.1906</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-17.6099 11.7306 5.8793 9.1532 -0.2314 0.1906</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-470.5495 -9.1251 0.2614 -2.9613 66.3227 -0.9047 22.4629 1.7217 -0.1213 -0.3599</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-18785.6159 -1134.8313 -313.9863 446.4200 -11.7008 40.6926 1.2670 0.5603 -0.4287 -2898.7518 -2731.1529 -257.3590 2.0028 -0.0364 -30.2815</array>
                  </list>
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                        y3="0.073764"
                        z3="-1.314882"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.54805"
                        y3="-0.136323"
                        z3="1.195491"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.610333"
                        y3="0.086995"
                        z3="-1.217617"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.142826"
                        y3="-0.12379"
                        z3="1.167238"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.196771"
                        y3="0.10215"
                        z3="-1.277563"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.472863"
                        y3="-0.004056"
                        z3="-0.070694"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.268278"
                        y3="0.073805"
                        z3="-0.497451"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.860011"
                        y3="0.089859"
                        z3="-1.00445"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.309268"
                        y3="0.153118"
                        z3="-1.460031"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.581765"
                        y3="-0.013832"
                        z3="0.884471"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.94017"
                        y3="0.058718"
                        z3="0.326865"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.655139"
                        y3="0.145969"
                        z3="-1.053735"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.924599"
                        y3="-0.021657"
                        z3="1.304793"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-7.44653"
                        y3="1.152014"
                        z3="1.033839"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.929556"
                        y3="1.110996"
                        z3="1.976968"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-6.032964"
                        y3="2.118371"
                        z3="0.505265"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.92823"
                        y3="-1.502015"
                        z3="1.754626"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-7.440601"
                        y3="-1.392944"
                        z3="0.810699"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.018008"
                        y3="-2.246629"
                        z3="0.133338"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-7.626094"
                        y3="0.05991"
                        z3="-1.203419"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.254363"
                        y3="1.018413"
                        z3="-1.820926"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.247385"
                        y3="-0.769215"
                        z3="-1.973681"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.049227"
                        y3="-0.229452"
                        z3="2.165243"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.157639"
                        y3="0.170519"
                        z3="-2.160603"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.554924"
                        y3="-0.204432"
                        z3="2.086607"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.679907"
                        y3="0.193498"
                        z3="-2.23291"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.039776"
                        y3="0.220218"
                        z3="-2.51844"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.771144"
                        y3="-0.074335"
                        z3="1.613955"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.476955"
                        y3="0.206031"
                        z3="-1.771446"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.198951"
                        y3="-0.08786"
                        z3="2.360506"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">282.1861999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H17NO4/c1-17(2,3)13-6-10-15(11-7-13)22-16(19)12-4-8-14(9-5-12)18(20)21/h4-11H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,18,19,11,12,21,22,13,14,16,7,20,15,17,6,5,2,3,4,1/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:39OO1O1O1NCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s6;s6;s7;s7;s11;s12;s1s13s14;;s1s2s16;s16;s16;s5;s18s20;s19s20;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
