<?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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000272826</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.79072"
                        y3="0.39344"
                        z3="0.37761"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.81022"
                        y3="3.10801"
                        z3="0.54371"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.16954"
                        y3="2.63501"
                        z3="2.26116"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.71361"
                        y3="-1.16062"
                        z3="2.33723"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.72967"
                        y3="0.59463"
                        z3="0.86971"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.18882"
                        y3="0.77857"
                        z3="0.95343"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.90186"
                        y3="0.5002"
                        z3="-0.38221"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.74784"
                        y3="-0.9112"
                        z3="-0.88383"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.46999"
                        y3="2.22835"
                        z3="1.37005"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.66168"
                        y3="-2.00356"
                        z3="-0.00937"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.72899"
                        y3="-1.13304"
                        z3="-2.27108"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.10732"
                        y3="-0.43081"
                        z3="1.56974"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.39735"
                        y3="-0.59104"
                        z3="1.36499"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.55928"
                        y3="-3.30163"
                        z3="-0.51737"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.62824"
                        y3="-2.43282"
                        z3="-2.77266"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.54412"
                        y3="-3.52081"
                        z3="-1.89788"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.12443"
                        y3="0.43752"
                        z3="0.00663"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.13224"
                        y3="-0.39073"
                        z3="0.50784"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.37498"
                        y3="1.4338"
                        z3="-0.95788"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.43364"
                        y3="-0.20932"
                        z3="0.02119"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.67831"
                        y3="1.5880"
                        z3="-1.42032"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.70973"
                        y3="0.76962"
                        z3="-0.93422"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.60251"
                        y3="0.10191"
                        z3="1.76613"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.98987"
                        y3="0.71171"
                        z3="-0.26558"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.5417"
                        y3="1.22207"
                        z3="-1.14924"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.22473"
                        y3="1.15802"
                        z3="0.17896"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.65653"
                        y3="-1.85215"
                        z3="1.07319"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.79302"
                        y3="-0.29467"
                        z3="-2.96144"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.93581"
                        y3="-0.40199"
                        z3="2.31392"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.62266"
                        y3="-1.60813"
                        z3="0.98843"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.4904"
                        y3="-4.14436"
                        z3="0.16993"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.61467"
                        y3="-2.59813"
                        z3="-3.84885"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.46635"
                        y3="-4.5324"
                        z3="-2.2901"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.95242"
                        y3="4.05928"
                        z3="0.80178"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.9348"
                        y3="-1.15582"
                        z3="1.25005"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.56029"
                        y3="2.05549"
                        z3="-1.31901"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.23619"
                        y3="-0.84429"
                        z3="0.3979"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.89953"
                        y3="2.35149"
                        z3="-2.1668"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.72371"
                        y3="0.90099"
                        z3="-1.30433"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a34" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 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/c19-16(12-22-14-9-5-2-6-10-14)18-15(17(20)21)11-13-7-3-1-4-8-13/h1-10,15,18,20H,11-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,22,14,15,20,21,10,11,18,19,7,13,8,17,6,12,9,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,17.3,19.1,21.1/rA:39OOO1O1NCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s2s3s6;s8;s8;s4s5;s1s12;s10;s11;s14s15;s1;s17;s17;s18;s19;s20s21;s6;s7;s7;s5;s10;s11;s13;s13;s14;s15;s16;s2;s18;s19;s20;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-26269.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=000272826.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">000272826</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 2 3 4 5 5 5 6 6 6 7 7 7 8 8 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">13 17 9 34 9 12 6 12 26 7 9 23 8 24 25 10 11 14 27 15 28 13 29 30 16 31 16 32 33 18 19 20 35 21 36 22 37 22 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4487 1.385 1.3755 0.9959 1.2037 1.2203 1.4731 1.3889 1.0245 1.5394 1.5344 1.1356 1.5058 1.1145 1.1132 1.4019 1.405 1.3977 1.0931 1.3968 1.0879 1.527 1.1073 1.1077 1.3979 1.0896 1.3986 1.0889 1.0877 1.3975 1.4091 1.4012 1.0841 1.3915 1.0866 1.3955 1.0905 1.4035 1.0905 1.0874</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="65">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">13 9 6 6 12 5 5 5 7 7 9 6 6 6 8 8 24 7 7 10 2 2 3 8 8 14 8 8 15 4 4 5 1 1 1 12 12 29 10 10 16 11 11 16 14 14 15 1 1 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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="65">17 34 12 26 26 7 9 23 9 23 23 8 24 25 24 25 25 10 11 11 3 6 6 14 27 27 15 28 28 5 13 13 12 29 30 29 30 30 16 31 31 16 32 32 15 33 33 18 19 19 20 35 35 21 36 36 22 37 37 22 38 38 21 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">117.7517 112.7506 120.4918 117.2503 121.6704 112.7628 108.3555 109.095 108.7565 110.1481 107.5737 114.2768 109.0912 109.3121 108.2157 110.1932 105.3607 121.9271 118.5737 119.4742 120.4952 110.6854 128.8086 120.0959 120.671 119.2251 120.161 120.2708 119.5681 122.4061 120.7401 116.8369 106.7169 109.6337 109.6962 110.2635 110.0211 110.4367 120.3547 119.5807 120.0646 120.2393 119.8057 119.955 119.6746 120.1783 120.147 125.4161 112.1514 122.4324 117.9374 122.1741 119.8885 118.1877 119.9145 121.8978 120.8212 119.2203 119.9584 120.5704 119.6768 119.7527 120.0508 120.1506 119.7986</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="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 17 13 13 34 34 12 12 12 26 26 26 6 6 26 26 5 5 5 9 9 9 23 23 23 5 5 7 7 23 23 6 6 24 24 25 25 7 7 11 11 7 7 10 10 8 8 27 27 8 8 28 28 4 4 4 5 5 5 10 10 31 31 11 11 32 32 1 1 19 19 1 1 18 18 17 17 35 35 17 17 36 36 18 18 37 37 19 19 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">13 13 13 17 17 9 9 6 6 6 6 6 6 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="92">12 29 30 18 19 3 6 7 9 23 7 9 23 4 13 4 13 8 24 25 8 24 25 8 24 25 2 3 2 3 2 3 10 11 10 11 10 11 14 27 14 27 15 28 15 28 16 31 16 31 16 32 16 32 1 29 30 1 29 30 15 33 15 33 14 33 14 33 20 35 20 35 21 36 21 36 22 37 22 37 22 38 22 38 21 39 21 39 20 39 20 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="92">179.3134 -61.2745 60.1565 0.107 -179.9382 -2.6 178.4912 113.3581 -126.2031 -9.363 -57.9992 62.4397 179.2798 4.6385 -176.849 175.6074 -5.8801 -61.8655 176.8704 62.1423 177.9257 56.6617 -58.0664 60.2644 -60.9996 -175.7277 -52.4904 128.7161 70.4108 -108.3826 -170.3061 10.9005 -33.3603 148.4685 88.3859 -89.7853 -156.895 24.9338 -178.0923 2.9466 0.063 -178.8982 178.0698 -1.9093 -0.1473 179.8735 0.1014 -179.8554 179.0776 -0.8793 0.0679 -179.9678 -179.9528 0.0115 -178.4951 62.5017 -59.5495 2.9661 -116.0371 121.9117 -0.1811 179.8765 179.7755 -0.1669 0.0963 -179.9613 -179.8679 0.0745 179.9703 -0.0374 0.0199 -179.9878 -179.9749 0.0131 -0.0186 179.9694 -0.0095 179.9942 179.998 0.0017 0.0066 -179.9953 -179.9811 0.017 -0.0017 -179.9987 179.9946 -0.0025 0.0031 -179.9999 -179.995 0.0021</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">207</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= 11835 LenP2D= 37174.</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= 9.26D-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 14 out of a maximum of 207</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">0.00047 0.00205 0.00394 0.00563 0.00696 0.01051 0.01065 0.01571 0.01897 0.01983 0.02027 0.02036 0.02039 0.02076 0.02080 0.02093 0.02097 0.02102 0.02104 0.02108 0.02113 0.02113 0.02117 0.02120 0.02122 0.02128 0.02148 0.02444 0.03293 0.03685 0.04028 0.04715 0.05426 0.05758 0.06104 0.06374 0.07586 0.09441 0.11285 0.12799 0.14030 0.14481 0.15492 0.15991 0.15999 0.16000 0.16000 0.16001 0.16002 0.16012 0.16014 0.16034 0.16166 0.16540 0.18523 0.21889 0.21985 0.21999 0.22012 0.22152 0.22711 0.23134 0.23438 0.23710 0.24102 0.24553 0.25195 0.25437 0.26149 0.26492 0.27644 0.29138 0.30442 0.30867 0.32122 0.32243 0.32726 0.32894 0.33398 0.34343 0.34760 0.34783 0.34868 0.34959 0.35001 0.35069 0.35106 0.35169 0.35409 0.35818 0.36705 0.38803 0.41312 0.41602 0.41766 0.41943 0.43459 0.44654 0.45246 0.45626 0.45698 0.45903 0.46149 0.46159 0.47212 0.47539 0.48412 0.48684 0.52364 0.82690 0.96960</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.25312397D-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">0.00157107 0.00000067</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000038 0.00000011</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="197">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 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:double" dictRef="g:lastval" size="197">2.77131 2.66499 2.64794 1.88107 2.35834 2.40001 2.75880 2.59586 1.93565 2.95656 2.89146 2.08816 2.88186 2.09451 2.09256 2.68106 2.68076 2.66990 2.07062 2.66986 2.07410 2.89369 2.09258 2.09371 2.67185 2.07067 2.67136 2.07100 2.07065 2.67527 2.67531 2.67345 2.06741 2.66234 2.06823 2.66766 2.07055 2.67749 2.07032 2.06884 2.06088 1.90983 2.12585 2.10283 2.05145 1.97971 1.97049 1.86194 1.87590 1.90839 1.86357 2.00676 1.86110 1.89972 1.91937 1.90975 1.86126 2.13596 2.07773 2.06845 2.13818 1.95917 2.18415 2.10382 2.10380 2.07531 2.11269 2.08408 2.08641 2.17746 2.09130 2.01438 1.91121 1.93723 1.93502 1.89033 1.88958 1.89929 2.10310 2.08469 2.09538 2.09443 2.09170 2.09705 2.08382 2.09974 2.09962 2.16228 2.01430 2.10661 2.07747 2.11850 2.08722 2.08586 2.07706 2.12026 2.10929 2.07886 2.09504 2.10349 2.08386 2.09584 2.08365 2.09986 2.09967 3.13643 -1.06057 1.05255 -0.00337 3.13774 -0.02558 -3.10783 2.05372 -2.09007 -0.04842 -1.17392 0.96547 3.00713 -0.02225 3.12981 -3.08021 0.07185 -0.98304 -3.11530 1.16606 3.10926 0.97699 -1.02483 1.09260 -1.03967 -3.04149 -0.40715 2.79565 1.78923 -1.29116 -2.44784 0.75496 -0.66756 2.52413 1.43295 -1.65854 -2.81129 0.38040 -3.08261 0.08338 0.00914 -3.10806 3.08233 -0.05733 -0.01112 3.13241 -0.00076 -3.13721 3.11683 -0.01962 0.00467 -3.14011 -3.13886 -0.00046 3.08655 0.97175 -1.08500 -0.06496 -2.17975 2.04668 -0.00585 3.14131 3.13057 -0.00545 0.00391 3.13993 -3.13448 0.00154 3.14141 -0.00065 0.00033 3.14146 3.14154 -0.00116 -0.00052 3.13996 -0.00002 3.14120 -3.14116 0.00006 0.00040 -3.14145 -3.14005 0.00128 -0.00010 3.14148 -3.14132 0.00027 -0.00009 3.14151 -3.14142 0.00018</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="197">0.00001 0.00000 0.00004 -0.00001 -0.00005 0.00002 -0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00004 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00003 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00004 -0.00002 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 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 0.00000 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="197">0.00001 -0.00003 -0.00001 -0.00001 -0.00008 -0.00003 -0.00001 0.00006 -0.00006 -0.00004 -0.00003 -0.00004 0.00007 0.00000 0.00003 0.00001 0.00000 0.00001 0.00000 0.00003 -0.00001 -0.00013 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00001 0.00005 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00009 -0.00008 -0.00011 0.00024 -0.00017 0.00019 -0.00001 -0.00005 0.00001 0.00004 -0.00009 0.00016 0.00010 -0.00005 -0.00003 -0.00008 -0.00006 0.00006 0.00000 0.00011 -0.00008 -0.00003 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00006 -0.00005 -0.00003 0.00005 -0.00006 -0.00001 0.00000 0.00005 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00004 0.00000 0.00004 -0.00002 -0.00001 0.00003 -0.00004 0.00005 -0.00001 0.00000 0.00005 -0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00004 0.00004 0.00009 -0.00002 -0.00005 0.00015 0.00006 0.00018 0.00013 0.00028 0.00080 0.00075 0.00090 0.00044 0.00019 -0.00015 -0.00040 0.00002 0.00002 -0.00001 -0.00007 -0.00007 -0.00010 -0.00010 -0.00009 -0.00012 0.00007 -0.00002 -0.00005 -0.00014 -0.00005 -0.00014 -0.00035 -0.00048 -0.00024 -0.00038 -0.00039 -0.00053 -0.00016 -0.00026 -0.00003 -0.00012 0.00016 0.00018 0.00003 0.00006 0.00000 -0.00002 0.00009 0.00007 0.00000 -0.00001 -0.00003 -0.00003 0.00016 0.00011 0.00007 0.00040 0.00036 0.00031 0.00003 0.00004 0.00005 0.00006 -0.00003 -0.00003 -0.00002 -0.00003 -0.00004 -0.00004 -0.00001 -0.00002 0.00003 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="197">0.00003 -0.00001 0.00005 -0.00002 -0.00007 0.00002 -0.00006 0.00001 -0.00005 0.00006 -0.00002 -0.00008 0.00010 -0.00001 0.00001 0.00003 -0.00002 0.00001 0.00001 0.00005 0.00001 -0.00015 0.00001 0.00001 0.00005 0.00001 0.00001 0.00001 0.00001 0.00004 0.00000 0.00001 0.00001 0.00005 0.00000 0.00003 0.00001 0.00001 0.00001 0.00001 -0.00006 0.00008 -0.00007 -0.00006 0.00018 -0.00020 0.00030 0.00001 -0.00013 0.00001 0.00002 -0.00017 0.00015 0.00006 0.00001 -0.00006 0.00002 -0.00012 0.00012 0.00000 0.00015 -0.00009 -0.00006 0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00007 -0.00006 -0.00005 0.00002 0.00004 0.00002 -0.00004 0.00000 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00003 0.00002 -0.00002 0.00003 -0.00002 -0.00002 0.00006 -0.00004 0.00001 -0.00003 0.00002 0.00001 -0.00004 0.00003 0.00019 0.00020 0.00024 0.00006 0.00008 0.00006 0.00023 0.00040 0.00031 0.00051 0.00108 0.00099 0.00119 0.00054 0.00018 -0.00011 -0.00047 0.00047 0.00045 0.00032 0.00032 0.00030 0.00017 0.00035 0.00034 0.00020 0.00058 0.00074 0.00043 0.00059 0.00039 0.00055 -0.00106 -0.00115 -0.00097 -0.00107 -0.00097 -0.00106 -0.00015 -0.00025 -0.00006 -0.00015 0.00014 0.00017 0.00005 0.00008 0.00001 0.00001 0.00011 0.00011 0.00000 0.00000 -0.00003 -0.00003 0.00002 0.00001 0.00002 0.00037 0.00036 0.00036 0.00005 0.00005 0.00005 0.00005 -0.00005 -0.00006 -0.00005 -0.00006 0.00004 0.00005 0.00002 0.00003 -0.00005 -0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00001 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="197">2.77134 2.66498 2.64799 1.88106 2.35827 2.40003 2.75874 2.59587 1.93559 2.95662 2.89144 2.08807 2.88195 2.09449 2.09257 2.68109 2.68074 2.66991 2.07063 2.66991 2.07411 2.89354 2.09258 2.09372 2.67190 2.07068 2.67137 2.07101 2.07066 2.67532 2.67531 2.67346 2.06742 2.66239 2.06823 2.66769 2.07057 2.67750 2.07033 2.06885 2.06082 1.90991 2.12578 2.10277 2.05162 1.97951 1.97079 1.86194 1.87577 1.90840 1.86360 2.00660 1.86125 1.89978 1.91938 1.90969 1.86129 2.13583 2.07785 2.06845 2.13833 1.95908 2.18408 2.10384 2.10381 2.07529 2.11269 2.08410 2.08639 2.17746 2.09137 2.01432 1.91117 1.93725 1.93506 1.89035 1.88954 1.89930 2.10308 2.08472 2.09537 2.09443 2.09169 2.09706 2.08382 2.09972 2.09963 2.16226 2.01432 2.10661 2.07749 2.11847 2.08723 2.08585 2.07709 2.12024 2.10927 2.07891 2.09500 2.10350 2.08383 2.09586 2.08366 2.09982 2.09971 3.13662 -1.06037 1.05279 -0.00331 3.13781 -0.02552 -3.10760 2.05412 -2.08976 -0.04791 -1.17284 0.96646 3.00831 -0.02171 3.12999 -3.08032 0.07138 -0.98257 -3.11485 1.16638 3.10958 0.97729 -1.02466 1.09295 -1.03933 -3.04129 -0.40657 2.79639 1.78966 -1.29057 -2.44745 0.75550 -0.66862 2.52298 1.43198 -1.65961 -2.81226 0.37934 -3.08276 0.08313 0.00908 -3.10821 3.08246 -0.05716 -0.01107 3.13249 -0.00075 -3.13720 3.11694 -0.01951 0.00467 -3.14011 -3.13889 -0.00049 3.08657 0.97176 -1.08498 -0.06459 -2.17940 2.04705 -0.00581 3.14137 3.13061 -0.00540 0.00386 3.13987 -3.13453 0.00148 3.14145 -0.00060 0.00036 3.14149 3.14149 -0.00120 -0.00056 3.13994 -0.00001 3.14120 -3.14115 0.00006 0.00041 -3.14143 -3.14006 0.00129 -0.00013 3.14149 -3.14134 0.00028 -0.00007 3.14150 -3.14141 0.00015</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">0.000053 0.000011 0.008591 0.001571</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">-6.444073e-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 2 3 4 5 5 5 6 6 6 7 7 7 8 8 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">13 17 9 34 9 12 6 12 26 7 9 23 8 24 25 10 11 14 27 15 28 13 29 30 16 31 16 32 33 18 19 20 35 21 36 22 37 22 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4665 1.4103 1.4012 0.9954 1.248 1.27 1.4599 1.3737 1.0243 1.5645 1.5301 1.105 1.525 1.1084 1.1073 1.4188 1.4186 1.4129 1.0957 1.4128 1.0976 1.5313 1.1073 1.1079 1.4139 1.0958 1.4136 1.0959 1.0957 1.4157 1.4157 1.4147 1.094 1.4089 1.0945 1.4117 1.0957 1.4169 1.0956 1.0948</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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">13 9 6 6 12 5 5 5 7 7 9 6 6 6 8 8 24 7 7 10 2 2 3 8 8 14 8 8 15 4 4 5 1 1 1 12 12 29 10 10 16 11 11 16 14 14 15 1 1 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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="65">17 34 12 26 26 7 9 23 9 23 23 8 24 25 24 25 25 10 11 11 3 6 6 14 27 27 15 28 28 5 13 13 12 29 30 29 30 30 16 31 31 16 32 32 15 33 33 18 19 19 20 35 35 21 36 36 22 37 37 22 38 38 21 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">118.0797 109.425 121.8025 120.4831 117.5392 113.4288 112.9009 106.6811 107.481 109.3428 106.7748 114.9792 106.633 108.8459 109.9718 109.4206 106.6425 122.3813 119.045 118.5133 122.5089 112.2523 125.1425 120.5402 120.5387 118.9067 121.0484 119.409 119.5425 124.7592 119.8225 115.4156 109.5045 110.9951 110.8684 108.3078 108.265 108.8214 120.4989 119.444 120.0564 120.0019 119.8457 120.1522 119.394 120.3061 120.2992 123.8892 115.4112 120.6996 119.0302 121.3811 119.5887 119.5113 119.0068 121.4819 120.8536 119.1097 120.0367 120.521 119.3962 120.0828 119.3843 120.3133 120.3024</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="91">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">17 17 17 13 13 34 34 12 12 12 26 26 26 6 6 26 26 5 5 5 9 9 9 23 23 23 5 5 7 7 23 23 6 6 24 24 25 25 7 7 11 11 7 7 10 10 8 8 27 27 8 8 28 28 4 4 4 5 5 5 10 10 31 31 11 11 32 32 1 1 19 19 1 1 18 18 17 17 35 35 17 17 36 36 18 18 37 37 19 19 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">13 13 13 17 17 9 9 6 6 6 6 6 6 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="91">12 29 30 18 19 3 6 7 9 23 7 9 23 4 13 4 13 8 24 25 8 24 25 8 24 25 2 3 2 3 2 3 10 11 10 11 10 11 14 27 14 27 15 28 15 28 16 31 16 31 16 32 16 32 1 29 30 1 29 30 15 33 15 33 14 33 14 33 20 35 20 35 21 36 21 36 22 37 22 37 22 38 22 38 21 39 21 39 20 39 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="91">179.7042 -60.7662 60.3064 -0.1929 179.779 -1.4658 -178.0656 117.6695 -119.7524 -2.7741 -67.2608 55.3173 172.2956 -1.2747 179.3251 -176.4833 4.1166 -56.3238 -178.4936 66.8103 178.1475 55.9777 -58.7184 62.6014 -59.5684 -174.2645 -23.3279 160.1789 102.5153 -73.9779 -140.2509 43.2559 -38.2481 144.6222 82.1021 -95.0276 -161.075 21.7953 -176.6207 4.7772 0.5236 -178.0785 176.6043 -3.2847 -0.6372 179.4738 -0.0435 -179.7489 178.5812 -1.1242 0.2676 -179.9152 -179.8436 -0.0264 176.8461 55.6773 -62.1657 -3.7219 -124.8907 117.2663 -0.3354 179.984 179.3682 -0.3124 0.2242 179.9048 -179.5925 0.0881 179.9895 -0.037 0.019 179.9925 179.9972 -0.0666 -0.0299 179.9062 -0.001 179.9775 -179.975 0.0035 0.023 -179.992 -179.9116 0.0735 -0.0057 179.9936 -179.9841 0.0152 -0.0053 179.9953 -179.9903</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.790721"
                                 y3="0.393436"
                                 z3="0.37761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.810221"
                                 y3="3.108007"
                                 z3="0.543713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.169541"
                                 y3="2.635014"
                                 z3="2.261155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.713612"
                                 y3="-1.160622"
                                 z3="2.337225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.729671"
                                 y3="0.594633"
                                 z3="0.869706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.188819"
                                 y3="0.778567"
                                 z3="0.953428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.901859"
                                 y3="0.500203"
                                 z3="-0.382205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.747842"
                                 y3="-0.911201"
                                 z3="-0.883834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.469987"
                                 y3="2.228348"
                                 z3="1.370053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.661676"
                                 y3="-2.003561"
                                 z3="-0.009371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.728988"
                                 y3="-1.133037"
                                 z3="-2.271081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.107316"
                                 y3="-0.430809"
                                 z3="1.569743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.397352"
                                 y3="-0.591041"
                                 z3="1.364985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.559276"
                                 y3="-3.301634"
                                 z3="-0.517371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.62824"
                                 y3="-2.432816"
                                 z3="-2.77266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.544121"
                                 y3="-3.520813"
                                 z3="-1.897881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.124427"
                                 y3="0.437523"
                                 z3="0.006629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.132241"
                                 y3="-0.390731"
                                 z3="0.507843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.374975"
                                 y3="1.433795"
                                 z3="-0.957875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.43364"
                                 y3="-0.209322"
                                 z3="0.021193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.678309"
                                 y3="1.588003"
                                 z3="-1.420316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.709734"
                                 y3="0.769621"
                                 z3="-0.934223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.602513"
                                 y3="0.101905"
                                 z3="1.766131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.989873"
                                 y3="0.711712"
                                 z3="-0.265581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.541697"
                                 y3="1.222067"
                                 z3="-1.149239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.224734"
                                 y3="1.158022"
                                 z3="0.178956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.656526"
                                 y3="-1.852153"
                                 z3="1.073191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.793022"
                                 y3="-0.294667"
                                 z3="-2.961438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.935805"
                                 y3="-0.401989"
                                 z3="2.313916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.622663"
                                 y3="-1.608126"
                                 z3="0.988429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.490403"
                                 y3="-4.144356"
                                 z3="0.169933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.614668"
                                 y3="-2.598132"
                                 z3="-3.848851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.466349"
                                 y3="-4.532395"
                                 z3="-2.290104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.952419"
                                 y3="4.059279"
                                 z3="0.801784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.934797"
                                 y3="-1.155816"
                                 z3="1.250045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.560286"
                                 y3="2.055488"
                                 z3="-1.319009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.236186"
                                 y3="-0.844285"
                                 z3="0.397897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.899532"
                                 y3="2.351493"
                                 z3="-2.166803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.723709"
                                 y3="0.90099"
                                 z3="-1.304325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 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/c19-16(12-22-14-9-5-2-6-10-14)18-15(17(20)21)11-13-7-3-1-4-8-13/h1-10,15,18,20H,11-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,22,14,15,20,21,10,11,18,19,7,13,8,17,6,12,9,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,17.3,19.1,21.1/rA:39OOO1O1NCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s2s3s6;s8;s8;s4s5;s1s12;s10;s11;s14s15;s1;s17;s17;s18;s19;s20s21;s6;s7;s7;s5;s10;s11;s13;s13;s14;s15;s16;s2;s18;s19;s20;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">0.3425630 0.1595760 0.1317516</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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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="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>
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.4301 1.3137 -2.9969</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0758</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-124.8846 -116.0553 -134.1554</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.7314 -10.0820 -4.5693</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.1472 8.9765 -9.1237 2.7314 -10.0820 -4.5693</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-109.4470 56.8991 -47.0824 6.1935 -0.9132 -26.4982 -25.5064 2.4021 -20.1803 5.2124</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6983.4063 -2077.4290 -1637.8694 537.5148 -2.5390 493.2888 -313.1228 -181.2044 -345.6824 -1671.2867 -1541.9901 -697.3959 -321.8522 -45.8615 63.6095</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.820762"
                                 y3="0.500012"
                                 z3="0.330798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.486236"
                                 y3="3.129644"
                                 z3="0.952059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.585409"
                                 y3="2.627581"
                                 z3="1.813415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.661364"
                                 y3="-1.103371"
                                 z3="2.445202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.753485"
                                 y3="0.553709"
                                 z3="0.791467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.186805"
                                 y3="0.797947"
                                 z3="0.922741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.996323"
                                 y3="0.46225"
                                 z3="-0.373323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.830781"
                                 y3="-0.96499"
                                 z3="-0.884446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.511882"
                                 y3="2.243074"
                                 z3="1.306312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.73917"
                                 y3="-2.079097"
                                 z3="-0.010811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.827193"
                                 y3="-1.199438"
                                 z3="-2.283531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.102112"
                                 y3="-0.37023"
                                 z3="1.571867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.403519"
                                 y3="-0.49619"
                                 z3="1.322843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.657716"
                                 y3="-3.39164"
                                 z3="-0.527286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.74817"
                                 y3="-2.511176"
                                 z3="-2.802364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.665321"
                                 y3="-3.615183"
                                 z3="-1.923366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.180981"
                                 y3="0.538757"
                                 z3="-0.039487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.167386"
                                 y3="-0.329725"
                                 z3="0.486757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.522177"
                                 y3="1.524462"
                                 z3="-0.996675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.504113"
                                 y3="-0.200078"
                                 z3="0.042004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.858278"
                                 y3="1.639363"
                                 z3="-1.428526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.857951"
                                 y3="0.778197"
                                 z3="-0.912238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.542605"
                                 y3="0.160143"
                                 z3="1.751988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.062028"
                                 y3="0.660291"
                                 z3="-0.141961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.707122"
                                 y3="1.174605"
                                 z3="-1.170258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.184728"
                                 y3="1.12516"
                                 z3="0.159684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.707466"
                                 y3="-1.934185"
                                 z3="1.074825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.888646"
                                 y3="-0.347589"
                                 z3="-2.972902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.929326"
                                 y3="-0.342187"
                                 z3="2.285142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.611154"
                                 y3="-1.523085"
                                 z3="0.96241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.583408"
                                 y3="-4.238755"
                                 z3="0.163759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.748271"
                                 y3="-2.669705"
                                 z3="-3.886762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.602264"
                                 y3="-4.634484"
                                 z3="-2.32048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.753884"
                                 y3="4.058088"
                                 z3="1.191268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.916121"
                                 y3="-1.095384"
                                 z3="1.226708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.737775"
                                 y3="2.182202"
                                 z3="-1.383892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.268537"
                                 y3="-0.871816"
                                 z3="0.448159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.120194"
                                 y3="2.402737"
                                 z3="-2.169423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.89512"
                                 y3="0.870681"
                                 z3="-1.25028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 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/c19-16(12-22-14-9-5-2-6-10-14)18-15(17(20)21)11-13-7-3-1-4-8-13/h1-10,15,18,20H,11-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,22,14,15,20,21,10,11,18,19,7,13,8,17,6,12,9,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,17.3,19.1,21.1/rA:39OOO1O1NCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s2s3s6;s8;s8;s4s5;s1s12;s10;s11;s14s15;s1;s17;s17;s18;s19;s20s21;s6;s7;s7;s5;s10;s11;s13;s13;s14;s15;s16;s2;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 4.270500 0.000000 5.995948 2.323904 0.000000 3.633524 4.563804 4.782175 0.000000 2.615692 2.682938 3.655834 2.342913 0.000000 4.061989 2.434844 2.469201 2.873999 1.459894 0.000000 4.868421 3.339460 3.133290 3.980866 2.528918 1.564543 0.000000 5.025923 4.684717 4.555709 3.976441 3.070878 2.605490 1.525013 0.000000 4.770923 1.401232 1.247982 3.990011 2.492184 1.530096 2.495434 3.897793 0.000000 5.249903 5.443156 5.118276 3.361744 3.393857 3.074738 2.579921 1.418755 4.524118 0.000000 5.596993 5.568497 5.657379 5.202016 4.102366 3.831426 2.537460 1.418597 4.983702 2.438607 0.000000 2.448473 3.814325 4.602018 1.270029 1.373671 2.476276 3.585142 3.719253 3.564669 3.518405 4.793511 0.000000 1.466514 4.651326 5.906607 2.427365 2.457094 3.837355 4.811880 4.798040 4.778515 4.630993 5.603518 1.531275 0.000000 5.994833 6.788812 6.524608 4.249386 4.575039 4.458360 3.871799 2.458891 5.927339 1.412851 2.814049 4.479561 5.319796 0.000000 6.305482 6.892533 6.957960 5.820106 5.127174 5.014164 3.847477 2.464939 6.288080 2.824808 1.412830 5.542487 6.189832 2.441184 0.000000 6.491612 7.426372 7.333635 5.423047 5.329643 5.273047 4.374661 2.851361 6.691304 2.454155 2.447805 5.414463 6.068068 1.413884 1.413625 0.000000 1.410251 5.429436 7.319868 4.861469 4.021284 5.459504 6.186791 6.254317 6.092993 6.473188 6.644939 3.768477 2.467069 7.055235 7.217369 7.415083 0.000000 2.493878 6.644334 8.403066 5.267909 5.008819 6.468189 7.258491 7.159476 7.204415 7.142016 7.573311 4.405419 2.892354 7.548882 7.962535 7.955427 1.415693 0.000000 2.388826 5.608776 7.722128 6.021132 4.735091 6.066667 6.633829 6.824224 6.498463 7.291229 7.027811 4.829361 3.735225 7.910717 7.672297 8.096903 1.415711 2.460665 0.000000 3.760399 7.796167 9.682611 6.678652 6.347237 7.805252 8.536309 8.421036 8.474883 8.454892 8.707324 5.813707 4.306170 8.782118 9.029495 9.070020 2.439151 1.414727 2.825060 0.000000 3.690507 6.938370 9.098495 7.279753 6.131793 7.474599 8.012103 8.136356 7.884356 8.576600 8.237493 6.135657 4.905709 9.089190 8.773395 9.190194 2.440100 2.832481 1.408852 2.441947 0.000000 4.233369 7.933599 10.001323 7.570612 6.831111 8.251402 8.876284 8.861914 8.781910 9.104240 9.012392 6.558354 5.144085 9.489589 9.405205 9.642112 2.825808 2.458188 2.453545 1.411666 1.416865 0.000000 4.601551 3.251729 2.679452 2.369828 2.068441 1.105006 2.194100 2.880929 2.130299 2.856623 4.267887 2.503946 4.023286 4.221788 5.283968 5.270329 6.009340 6.845784 6.796918 8.234286 8.190045 8.834559 0.000000 5.903932 3.732196 2.814408 4.622601 3.439347 2.160788 1.108367 2.169975 2.646819 3.044898 3.093498 4.436227 5.775405 4.305660 4.343060 4.837755 7.244753 8.312561 7.680982 9.606515 9.065632 9.950538 2.479080 0.000000 4.817674 3.133205 3.432905 4.737706 2.837354 2.189349 1.107335 2.162139 2.704283 3.454261 2.624857 4.085564 5.089644 4.611555 4.031182 4.848813 6.029320 7.229631 6.241530 8.413306 7.584061 8.578123 3.097696 1.776987 0.000000 2.107625 2.517883 4.068996 3.227558 1.024300 2.167403 2.937450 3.529947 2.824913 4.101403 4.284353 2.058465 2.550342 5.195101 5.344895 5.741367 3.422212 4.600496 3.903556 5.842347 5.312130 6.146818 3.004376 3.916701 2.851958 0.000000 5.194587 5.210454 4.703829 2.598984 3.176153 2.785455 2.814866 2.189358 4.188237 1.095724 3.439875 3.079103 4.362286 2.166427 3.920098 3.437540 6.483127 7.084046 7.420363 8.455996 8.733698 9.201728 2.207246 3.169655 3.834705 4.069555 0.000000 5.814755 5.428003 5.678551 5.906593 4.420602 4.120785 2.724929 2.178572 5.016488 3.434304 1.097568 5.331060 6.074387 3.911600 2.174839 3.439269 6.799331 7.858571 6.964818 8.919070 8.145422 9.056306 4.764674 3.225968 2.366336 4.392409 4.351345 0.000000 2.130856 5.049434 6.281270 2.704939 3.198620 4.483144 5.654784 5.752634 5.231254 5.484808 6.650725 2.153205 1.107344 6.184648 7.243356 7.038099 2.783272 2.871107 4.097789 4.222672 5.128024 5.187735 4.531530 6.541569 5.978052 3.337650 5.049670 7.131614 0.000000 2.129740 5.589438 6.704961 2.745755 3.151795 4.451208 5.191780 4.842843 5.594788 4.492396 5.508158 2.153089 1.107943 4.892232 5.844104 5.567119 2.778371 2.860888 4.096043 4.213386 5.124595 5.181263 4.550868 6.178330 5.520264 3.298904 4.339598 6.092345 1.801492 0.000000 6.471516 7.491228 7.132456 4.327802 5.168205 5.108984 4.749569 3.446370 6.582146 2.172293 3.909745 4.806774 5.589799 1.095750 3.436505 2.179826 7.489600 7.807564 8.475815 9.040670 9.615941 9.878467 4.677011 5.126445 5.576680 5.875820 2.481224 5.007293 6.328371 5.060341 0.000000 6.979325 7.657635 7.826497 6.848530 6.021245 5.955769 4.713271 3.453514 7.152573 3.920701 2.176755 6.487401 7.007247 3.437364 1.095925 2.180765 7.762202 8.510551 8.078499 9.467634 9.081331 9.736677 6.312356 5.180576 4.707420 6.111177 5.015974 2.499414 8.086387 6.620709 4.346932 0.000000 7.277052 8.499218 8.413872 6.240800 6.326100 6.340536 5.470228 3.947100 7.775770 3.447218 3.442600 6.291660 6.815099 2.182495 2.182187 1.095741 8.087723 8.499394 8.786003 9.537223 9.788586 10.141770 6.291025 5.908595 5.922796 6.720803 4.339444 4.345703 7.756989 6.181510 2.515631 2.516925 0.000000 5.116484 0.995422 2.405806 5.422786 3.666239 3.299704 4.113593 5.540722 1.970297 6.330942 6.392793 4.741645 5.543280 7.698622 7.751963 8.331312 6.184929 7.403423 6.248454 8.493015 7.512273 8.551167 4.016275 4.318570 3.847070 3.482597 6.068790 6.167494 5.841662 6.521146 8.401278 8.487543 9.413444 0.000000 2.781811 6.863800 8.395097 4.736894 4.971334 6.397093 7.264173 7.070690 7.243678 6.840471 7.602953 4.097705 2.584849 7.180851 7.915217 7.719309 2.194105 1.094027 3.458643 2.174123 3.926419 3.443268 6.600561 8.282905 7.400381 4.783965 6.678215 8.031237 2.373804 2.359164 7.297569 8.546355 8.221746 7.662146 0.000000 2.571155 4.919002 7.099563 6.083675 4.424147 5.611435 6.071191 6.415846 5.899136 7.073963 6.573714 4.828704 4.034903 7.804666 7.357680 7.943183 2.169048 3.442803 1.094461 3.919320 2.189337 3.453865 6.465670 7.077848 5.541462 3.470013 7.255383 6.370354 4.526361 4.528087 8.481680 7.739642 8.709789 5.506850 4.352735 0.000000 4.656005 8.740829 10.545613 7.215630 7.173476 8.631693 9.396392 9.196852 9.355999 9.099833 9.502724 6.488411 4.957274 9.326253 9.723909 9.641784 3.429360 2.170296 3.920738 1.095690 3.437557 2.177568 8.966667 10.460218 9.347169 6.761343 9.060351 9.789405 4.741704 4.730731 9.474919 10.164977 10.025674 9.445390 2.487967 5.014949 0.000000 4.556064 7.342817 9.576068 8.186206 6.832706 8.095002 8.536352 8.729876 8.387778 9.301400 8.726376 6.997076 5.866292 9.837037 9.298296 9.843279 3.430976 3.928039 2.168033 3.436925 1.095568 2.182644 8.895234 9.563468 7.985832 5.932886 9.518734 8.505962 6.128572 6.126486 10.435451 9.517965 10.449002 7.828626 5.021986 2.518256 4.346622 0.000000 5.327880 8.955464 11.059585 8.640250 7.922774 9.338558 9.938637 9.904376 9.844354 10.151700 9.993817 7.646282 6.216670 10.485550 10.336294 10.581968 3.920589 3.449464 3.445068 2.179777 2.184346 1.094781 9.929206 11.015068 9.607384 7.223365 10.270493 10.008680 6.215253 6.208576 10.860402 10.605675 11.029618 9.535512 4.344573 4.361359 2.512688 2.518409 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3411927 0.1519288 0.1254670</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= 242 242 242 243 243 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="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= 11751 LenP2D= 36786.</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= 9.71D-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= 242 242 243 243 243 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">-1011.94396416478</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.85337713577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.090587029004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.18051191881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.327134783034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.23891122277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058399303960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.36351234376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.124601120990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.36828524255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004772898794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.36876692056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000481678008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.36898523284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000218312284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.36899663284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011399991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.36899876398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002131146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.36899884926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000085274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.36899906385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000214593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.36899918962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000125766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.36899922397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.36899922644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.36899922649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.36899922652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</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">-1012.36899923</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.008446679011e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.761840816594e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.041740296506e+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">-9.56075423e-01 5.16835263e-01 -1.17906492e+00</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">0.007564025 0.000522975 0.001358162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018745889 0.012532318 -0.022639574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.043438681 0.014456415 0.055043808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029567267 -0.043908993 0.045482283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002967777 -0.005699321 -0.003321358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004111914 -0.000749201 0.016100619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007070381 0.008794476 -0.006591746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001266238 0.007693152 -0.001033162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024932959 -0.022681325 -0.031890662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001298816 -0.000107104 0.009388416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000017471 0.001356995 -0.001896009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022201204 0.038540819 -0.034015419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002326585 0.004312241 -0.004420726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000036132 -0.008104924 0.006776597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000331838 -0.001767956 -0.011147253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000714535 -0.009452087 -0.003612163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008313241 0.010847564 -0.007617751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000034876 -0.003255104 0.002971786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003996694 -0.001275823 0.000175037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007935661 -0.006300725 0.003757460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003052787 0.008499858 -0.008436975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010157034 0.001586001 -0.003946002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010666154 0.013032949 -0.012279582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002659099 0.001523570 0.002879244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000306154 -0.002656425 0.003236587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004093508 -0.002400545 0.003752985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000299495 -0.000825184 0.000475985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000104809 0.005453923 -0.003014363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002391656 -0.003447273 0.002259183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002184231 -0.001598008 0.003858122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000353808 -0.003243250 0.002621315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000122008 -0.000904723 -0.004909280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000540257 -0.005113639 -0.002066594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001970100 -0.004008410 0.001829701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001935273 -0.004447208 0.004478060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004298344 0.001884639 -0.000656232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002652480 -0.002041225 0.001176092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000839896 0.002548353 -0.002533548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004967600 0.000402205 -0.001593042</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.055043808</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012705643</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.38511613824</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.38517251971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000056381467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.38512634669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000046173015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.38512043131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005915385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.38512729064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006859335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.38512739879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000108150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.38512745929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000060501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.38512746369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.38512746403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.38512746415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.38512746414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1012.38512746</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.007477875291e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.712780701109e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.017751597641e+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">
                  <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">-18.827793 -18.809295 -18.782065 -18.741270 -14.034499 -10.052235 -10.011845 -9.976681 -9.973311 -9.970769 -9.921465 -9.918981 -9.917111 -9.916319 -9.916289 -9.913057 -9.909537 -9.906558 -9.905499 -9.904982 -9.904296 -9.900755 -1.033162 -0.986607 -0.953720 -0.952830 -0.861005 -0.783780 -0.778640 -0.736700 -0.703582 -0.686779 -0.680032 -0.672757 -0.652718 -0.617452 -0.576131 -0.562366 -0.550554 -0.544745 -0.539400 -0.529144 -0.500277 -0.492690 -0.459348 -0.452684 -0.446272 -0.437767 -0.427584 -0.424920 -0.422357 -0.414430 -0.403277 -0.398439 -0.388848 -0.384868 -0.380446 -0.369961 -0.366918 -0.360038 -0.353426 -0.346936 -0.338862 -0.333275 -0.328014 -0.324809 -0.315812 -0.301700 -0.298783 -0.296380 -0.290171 -0.287021 -0.257380 -0.235941 -0.225102 -0.224416 -0.218129 -0.215467 -0.205264 -0.067841 -0.047820 -0.037734 -0.035786 -0.035706 -0.028649 0.020724 0.035842 0.082049 0.086330 0.088283 0.093406 0.094392 0.097849 0.105521 0.110316 0.118217 0.124102 0.127252 0.134246 0.135191 0.138850 0.143226 0.150896 0.157638 0.161791 0.163588 0.177121 0.181172 0.182045 0.197283 0.201528 0.206723 0.210132 0.225703 0.231150 0.236861 0.242292 0.243046 0.247026 0.263416 0.266515 0.269285 0.281154 0.288227 0.293170 0.294108 0.297229 0.307282 0.311899 0.320934 0.327645 0.331970 0.332878 0.340349 0.350761 0.352634 0.358296 0.359407 0.365150 0.367445 0.373528 0.379814 0.385171 0.391259 0.394201 0.398011 0.402089 0.410109 0.414459 0.415782 0.419608 0.420402 0.429472 0.429610 0.447588 0.454024 0.466312 0.469123 0.474026 0.482995 0.491012 0.495986 0.504828 0.510345 0.531948 0.546087 0.564647 0.574772 0.590580 0.598824 0.601909 0.606582 0.616337 0.623152 0.630574 0.637314 0.648815 0.653221 0.658309 0.681260 0.702342 0.709816 0.718360 0.723309 0.758152 0.787465 0.793041 0.799981 0.802284 0.826831 0.848475 0.855290 0.868013 0.883406 0.896183 0.907940 0.913513 0.918136 0.926816 0.929562 0.937464 0.952906 0.973948 0.990102 1.001789 1.017824 1.019451 1.051803 1.059302 1.070475 1.082658 1.106605 1.121548 1.138239 1.165605 1.169013 1.182334 1.197462 1.260970 1.268133 1.288525 1.325715 1.347303 1.364702 1.413728 1.480356 1.484864 1.516358 1.613349 1.690813 1.707183 1.800031 22.267365 22.309798 22.424704 22.435997 22.519401 22.536593 22.544674 22.555896 22.586441 22.602031 22.621914 22.633790 22.662015 22.673373 22.689560 22.761163 22.780590 31.501210 41.440093 41.522801 41.544056 41.569842</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="254">29.116195 29.116185 29.116853 29.117626 22.044451 15.956246 15.956630 15.957362 15.956885 15.957384 15.956195 15.955853 15.955979 15.954795 15.956399 15.954769 15.956201 15.955844 15.954934 15.956100 15.955825 15.954217 2.508295 2.490428 2.641169 2.698755 2.106230 1.536393 1.497905 1.598538 1.644523 1.610714 1.696566 1.608077 1.732196 1.654717 1.682619 1.513856 1.714282 1.517875 1.565041 1.442629 1.402421 1.473051 1.066430 1.485124 1.156994 1.507072 1.871145 1.630198 1.599764 1.406719 1.361075 1.433627 1.481580 1.221693 1.425868 1.245494 1.699858 1.530147 1.793924 2.076280 1.505517 1.515338 1.438549 1.533593 1.007512 1.518770 1.816967 1.601188 2.001292 1.711571 2.320355 1.135001 1.159407 1.902520 1.433838 2.348844 1.696476 2.299716 1.394755 1.369092 1.479559 1.567520 2.107397 1.580014 2.167222 1.509042 1.536881 1.410392 1.431382 1.746024 1.325685 1.296142 1.415368 1.848297 1.675405 1.292703 1.196089 1.199222 1.261905 1.262673 1.380037 1.665028 1.828367 1.335291 1.543576 1.872831 1.718356 1.740901 1.640884 1.096802 1.144726 1.496474 1.369865 1.358643 1.625748 1.381107 1.305081 1.554758 1.309085 1.565236 1.422373 1.431133 1.523104 1.638843 1.511782 1.454049 1.386047 1.574047 1.338374 1.934974 1.627142 1.656127 1.771754 1.698708 1.748880 1.900721 1.785477 1.722322 1.650711 1.584136 1.980488 1.536295 1.804747 2.060463 2.074410 1.652353 1.793329 1.820194 1.708234 1.763227 2.151365 2.414266 2.017986 2.697715 2.191191 1.603168 2.005550 2.251929 2.487875 2.152366 2.609960 2.156230 2.447837 2.057858 2.085594 2.143157 2.348418 2.366875 2.454624 2.457453 2.471522 2.908157 2.684600 2.018117 2.037086 2.275359 2.046939 2.247172 2.972050 2.349734 2.535218 2.531701 2.524845 2.584644 2.649993 2.834590 2.702000 2.649464 2.842733 2.862642 2.832429 2.749377 2.790285 2.921725 2.915585 2.914067 2.867140 2.912688 2.802278 2.909049 2.843626 2.990543 2.993496 2.906773 2.957756 2.994389 2.941331 2.922234 2.616457 2.669557 2.589707 2.831141 2.708691 2.527381 2.715927 2.829679 2.772019 2.810468 2.710519 2.808925 3.014452 2.816470 3.147709 2.998780 3.244483 3.287219 4.836291 5.174666 5.190900 5.374781 57.408784 57.407668 57.408778 57.407784 57.405039 57.411006 57.405989 57.405562 57.389292 57.396872 57.392478 57.396036 57.395672 57.384243 57.395763 57.381397 57.381509 80.074172 105.853388 105.841933 105.842132 105.843177</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.007477875291D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5332.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-14T04:05:10.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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">-0.303227 -0.434632 -0.178030 -0.244416 -0.386630 -0.158352 -0.584952 0.537350 0.142234 -0.384400 -0.438545 0.197355 -0.391149 -0.269454 -0.230824 -0.251777 0.413499 -0.359238 -0.394375 -0.225524 -0.195131 -0.257872 0.282665 0.241995 0.232739 0.356034 0.268278 0.236667 0.242581 0.245149 0.235917 0.228644 0.232511 0.389532 0.258386 0.251781 0.230102 0.231474 0.233634</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-10.05223 -10.01185 -9.97668 -9.97331 -9.97077 -9.92147 -9.91898 -9.91711 -9.91632 -9.91629 -9.91306 -9.90954 -9.90656 -9.90550 -9.90498 -9.90430 -9.90076 -1.03316 -0.98661 -0.95372 -0.95283 -0.86101 -0.78378 -0.77864 -0.73670 -0.70358 -0.68678 -0.68003 -0.67276 -0.65272 -0.61745 -0.57613 -0.56237 -0.55055 -0.54474 -0.53940 -0.52914 -0.50028 -0.49269 -0.45935 -0.45268 -0.44627 -0.43777 -0.42758 -0.42492 -0.42236 -0.41443 -0.40328 -0.39844 -0.38885 -0.38487 -0.38045 -0.36996 -0.36692 -0.36004 -0.35343 -0.34694 -0.33886 -0.33328 -0.32801 -0.32481 -0.31581 -0.30170 -0.29878 -0.29638 -0.29017 -0.28702 -0.25738 -0.23594 -0.22510 -0.22442 -0.21813 -0.21547 -0.20526</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">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>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</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">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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">1.13228 0.85943 0.93772 0.90885 1.06260 1.19405 1.18511 0.30639 0.37673 0.35825 1.13237 0.85938 0.95468 0.88390 1.18696 1.01149 1.24662 0.41453 0.22897 0.50103 1.13255 0.85912 0.97896 0.85334 1.07094 1.27973 1.02158 0.26903 0.41225 0.34009 1.13251 0.85919 0.97047 0.87043 1.24331 1.08526 1.04975 0.39888 0.35352 0.31726 1.15913 0.83113 0.82381 0.71474 0.96286 1.07492 1.08603 0.12063 0.28824 0.30670 1.17429 0.81408 0.73016 0.60295 0.79043 0.88975 0.94161 -0.00007 0.08581 0.11188 1.17427 0.81410 0.72257 0.69824 0.91310 0.88915 0.87084 0.21005 0.12435 0.15089 1.17441 0.81401 0.75644 0.39236 0.76738 0.89134 0.91940 0.19754 -0.16160 -0.27278 1.17470 0.81378 0.81092 0.25328 0.79872 0.88594 0.73207 0.08956 0.11689 0.17275 1.17437 0.81399 0.75154 0.56736 0.75722 0.91210 0.94831 0.23563 0.01991 0.19856 1.17439 0.81406 0.75178 0.55403 0.76589 0.92859 0.91773 0.25561 0.15977 0.10652 1.17453 0.81402 0.79123 0.24943 0.89540 0.79602 0.79544 0.08571 0.10712 0.10539 1.17437 0.81408 0.74586 0.65314 0.89773 0.85659 0.85307 0.12605 0.13875 0.12505 1.17442 0.81412 0.75513 0.53279 0.74972 0.93095 0.92293 0.24936 0.10789 0.01795 1.17442 0.81415 0.75547 0.52189 0.75358 0.91198 0.93780 0.24599 -0.03250 0.14358 1.17442 0.81417 0.75509 0.53427 0.75604 0.93270 0.91416 0.24739 0.12030 -0.00251 1.17448 0.81405 0.77856 0.28575 0.75943 0.90084 0.86604 -0.02615 0.00188 0.03680 1.17432 0.81418 0.74836 0.52299 0.90581 0.86985 0.86282 0.00779 0.20810 0.22699 1.17435 0.81413 0.74997 0.54506 0.92944 0.85972 0.83870 0.11166 0.18369 0.17425 1.17442 0.81412 0.75495 0.53817 0.91483 0.85599 0.82908 0.08101 0.13553 0.12862 1.17443 0.81417 0.75790 0.51412 0.90450 0.85793 0.83730 -0.02999 0.16696 0.19809 1.17440 0.81420 0.75323 0.52827 0.92908 0.84708 0.83476 0.13686 0.09227 0.14244 0.50329 0.20844 0.50735 0.23528 0.51284 0.27016 0.47888 0.15996 0.51364 0.22649 0.51678 0.25506 0.50782 0.24751 0.50746 0.24398 0.51601 0.25246 0.51625 0.25809 0.51592 0.25513 0.47069 0.13995 0.51633 0.23156 0.51216 0.24225 0.51572 0.25690 0.51566 0.25498 0.51540 0.25381</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">-0.321410 -0.419927 -0.217609 -0.280592 -0.368182 -0.140874 -0.567568 0.521499 0.151394 -0.378997 -0.428379 0.185717 -0.384693 -0.255254 -0.226337 -0.246018 0.408326 -0.341216 -0.380969 -0.226724 -0.195418 -0.252577 0.288279 0.257369 0.217009 0.361160 0.259867 0.228165 0.244669 0.248558 0.231538 0.225659 0.228950 0.389365 0.252108 0.245584 0.227380 0.229361 0.230789</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.08880562e+00 5.50333195e-01 -1.11356279e+00</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">-2.7675 1.3988 -2.8304</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1984</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-128.4655 -115.7885 -131.8479</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.8194 -8.6279 -2.0311</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.0982 9.5788 -6.4806 0.8194 -8.6279 -2.0311</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-151.1127 50.3795 -36.0337 2.6109 -14.3111 -28.7800 -13.6519 14.3260 -12.0264 11.2348</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7480.6166 -2157.8206 -1595.0922 537.4777 4.7718 537.1392 -292.2499 -135.6380 -316.9360 -1793.2673 -1580.0033 -665.7345 -337.8324 -25.4593 114.4335</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">-1012.3851275</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.652E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.848E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.303432,7.1216211,-4.818189,0.609236,-6.4146644,-1.5101041</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H17N1O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.0888056 0.5503332 -1.1135628</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.82076228"
                        y3="0.5000119"
                        z3="0.33079752">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000013320 0.000014960 -0.000010516</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000033388 0.000016456 -0.000013043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000038741 -0.000032279 -0.000024763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000008371 0.000000132 0.000029220</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000034178 0.000001228 -0.000013673</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000050428 -0.000003741 0.000064070</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000020366 0.000047285 0.000000438</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000006045 -0.000012407 -0.000031911</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000107688 0.000015256 0.000035393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000002669 0.000005839 0.000008288</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.10" size="3">-0.000005270 0.000011615 0.000010320</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000020764 -0.000032876 -0.000035054</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000018200 0.000016678 0.000011076</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001518 -0.000009285 -0.000008810</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000024319 0.000006507 0.000001248</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000012405 0.000000226 0.000005037</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000001215 -0.000014241 0.000015348</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000010107 0.000002117 -0.000000387</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000004556 0.000002971 -0.000005517</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000007594 0.000016191 -0.000027379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000876 -0.000006860 -0.000004116</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000002150 -0.000003168 -0.000006667</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000024139 -0.000002148 0.000001411</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000005159 -0.000001586 0.000001238</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000693 0.000004579 -0.000007934</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000000173 -0.000004668 0.000003766</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000008871 -0.000007415 0.000002833</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000653 -0.000003304 0.000000644</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000000575 0.000001906 -0.000007032</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000002763 -0.000004890 -0.000002297</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000007553 -0.000006309 -0.000009061</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000004819 -0.000002931 0.000007006</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000001162 0.000002634 0.000000098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000006669 -0.000002333 0.000002259</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000000188 0.000002195 -0.000000431</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000007806 -0.000004170 0.000004744</array>
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                  </atom>
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                        id="a2"
                        x3="1.48623594"
                        y3="3.12964384"
                        z3="0.95205934"/>
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                        id="a3"
                        x3="3.58540938"
                        y3="2.62758071"
                        z3="1.81341539"/>
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                        id="a4"
                        x3="0.66136368"
                        y3="-1.1033709"
                        z3="2.44520249"/>
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                        x3="0.75348459"
                        y3="0.55370914"
                        z3="0.79146687"/>
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                        x3="2.18680473"
                        y3="0.79794732"
                        z3="0.92274143"/>
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                        id="a7"
                        x3="2.99632265"
                        y3="0.46225031"
                        z3="-0.3733235"/>
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                        id="a8"
                        x3="2.83078053"
                        y3="-0.96498963"
                        z3="-0.88444623"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.51188218"
                        y3="2.24307443"
                        z3="1.306312"/>
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                        id="a10"
                        x3="2.73916973"
                        y3="-2.07909749"
                        z3="-0.0108114"/>
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                        z3="-2.28353101"/>
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                        x3="-1.40351872"
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                        z3="1.32284317"/>
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                        y3="-2.5111756"
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                        y3="-4.23875464"
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                        x3="-6.26853652"
                        y3="-0.87181557"
                        z3="0.44815908"/>
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                        id="a38"
                        x3="-5.12019372"
                        y3="2.40273734"
                        z3="-2.16942344"/>
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                        id="a39"
                        x3="-6.89511968"
                        y3="0.87068138"
                        z3="-1.25028035"/>
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               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
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                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a34" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 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/c19-16(12-22-14-9-5-2-6-10-14)18-15(17(20)21)11-13-7-3-1-4-8-13/h1-10,15,18,20H,11-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,22,14,15,20,21,10,11,18,19,7,13,8,17,6,12,9,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,17.3,19.1,21.1/rA:39OOO1O1NCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s2s3s6;s8;s8;s4s5;s1s12;s10;s11;s14s15;s1;s17;s17;s18;s19;s20s21;s6;s7;s7;s5;s10;s11;s13;s13;s14;s15;s16;s2;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000272826</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">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>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
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                        x3="1.48624"
                        y3="3.12964"
                        z3="0.95206"/>
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                        id="a3"
                        x3="3.58541"
                        y3="2.62758"
                        z3="1.81342"/>
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                        id="a4"
                        x3="0.66136"
                        y3="-1.10337"
                        z3="2.4452"/>
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                        z3="0.79147"/>
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                        y3="0.79795"
                        z3="0.92274"/>
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                        z3="-0.37332"/>
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                        x3="2.83078"
                        y3="-0.96499"
                        z3="-0.88445"/>
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                        x3="2.51188"
                        y3="2.24307"
                        z3="1.30631"/>
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                        id="a10"
                        x3="2.73917"
                        y3="-2.0791"
                        z3="-0.01081"/>
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                        id="a11"
                        x3="2.82719"
                        y3="-1.19944"
                        z3="-2.28353"/>
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                        id="a12"
                        x3="0.10211"
                        y3="-0.37023"
                        z3="1.57187"/>
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                        id="a13"
                        x3="-1.40352"
                        y3="-0.49619"
                        z3="1.32284"/>
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                        id="a14"
                        x3="2.65772"
                        y3="-3.39164"
                        z3="-0.52729"/>
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                        id="a15"
                        x3="2.74817"
                        y3="-2.51118"
                        z3="-2.80236"/>
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                        x3="2.66532"
                        y3="-3.61518"
                        z3="-1.92337"/>
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                        id="a17"
                        x3="-3.18098"
                        y3="0.53876"
                        z3="-0.03949"/>
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                        id="a18"
                        x3="-4.16739"
                        y3="-0.32973"
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                        x3="-3.52218"
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                        z3="-0.99668"/>
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                        id="a20"
                        x3="-5.50411"
                        y3="-0.20008"
                        z3="0.0420"/>
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                        x3="-4.85828"
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                        z3="-1.42853"/>
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                        id="a22"
                        x3="-5.85795"
                        y3="0.7782"
                        z3="-0.91224"/>
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                        y3="0.16014"
                        z3="1.75199"/>
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                        x3="4.06203"
                        y3="0.66029"
                        z3="-0.14196"/>
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                        x3="2.74827"
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                        y3="-4.63448"
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                        y3="4.05809"
                        z3="1.19127"/>
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                        x3="-3.91612"
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                        z3="-1.38389"/>
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                        y3="-0.87182"
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                        x3="-5.12019"
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                        z3="-2.16942"/>
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                        id="a39"
                        x3="-6.89512"
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                        z3="-1.25028"/>
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                  <bond atomRefs2="a2 a34" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 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/c19-16(12-22-14-9-5-2-6-10-14)18-15(17(20)21)11-13-7-3-1-4-8-13/h1-10,15,18,20H,11-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,22,14,15,20,21,10,11,18,19,7,13,8,17,6,12,9,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,17.3,19.1,21.1/rA:39OOO1O1NCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s2s3s6;s8;s8;s4s5;s1s12;s10;s11;s14s15;s1;s17;s17;s18;s19;s20s21;s6;s7;s7;s5;s10;s11;s13;s13;s14;s15;s16;s2;s18;s19;s20;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-27125.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=000272826-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">000272826</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">0.000135 0.000042 0.113096 0.027746</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">-9.973333e-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">1675.1660958659</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="-1.820762"
                                 y3="0.500012"
                                 z3="0.330798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.486236"
                                 y3="3.129644"
                                 z3="0.952059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.585409"
                                 y3="2.627581"
                                 z3="1.813415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.661364"
                                 y3="-1.103371"
                                 z3="2.445202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.753485"
                                 y3="0.553709"
                                 z3="0.791467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.186805"
                                 y3="0.797947"
                                 z3="0.922741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.996323"
                                 y3="0.46225"
                                 z3="-0.373323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.830781"
                                 y3="-0.96499"
                                 z3="-0.884446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.511882"
                                 y3="2.243074"
                                 z3="1.306312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.73917"
                                 y3="-2.079097"
                                 z3="-0.010811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.827193"
                                 y3="-1.199438"
                                 z3="-2.283531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.102112"
                                 y3="-0.37023"
                                 z3="1.571867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.403519"
                                 y3="-0.49619"
                                 z3="1.322843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.657716"
                                 y3="-3.39164"
                                 z3="-0.527286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.74817"
                                 y3="-2.511176"
                                 z3="-2.802364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.665321"
                                 y3="-3.615183"
                                 z3="-1.923366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.180981"
                                 y3="0.538757"
                                 z3="-0.039487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.167386"
                                 y3="-0.329725"
                                 z3="0.486757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.522177"
                                 y3="1.524462"
                                 z3="-0.996675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.504113"
                                 y3="-0.200078"
                                 z3="0.042004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.858278"
                                 y3="1.639363"
                                 z3="-1.428526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.857951"
                                 y3="0.778197"
                                 z3="-0.912238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.542605"
                                 y3="0.160143"
                                 z3="1.751988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.062028"
                                 y3="0.660291"
                                 z3="-0.141961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.707122"
                                 y3="1.174605"
                                 z3="-1.170258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.184728"
                                 y3="1.12516"
                                 z3="0.159684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.707466"
                                 y3="-1.934185"
                                 z3="1.074825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.888646"
                                 y3="-0.347589"
                                 z3="-2.972902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.929326"
                                 y3="-0.342187"
                                 z3="2.285142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.611154"
                                 y3="-1.523085"
                                 z3="0.96241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.583408"
                                 y3="-4.238755"
                                 z3="0.163759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.748271"
                                 y3="-2.669705"
                                 z3="-3.886762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.602264"
                                 y3="-4.634484"
                                 z3="-2.32048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.753884"
                                 y3="4.058088"
                                 z3="1.191268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.916121"
                                 y3="-1.095384"
                                 z3="1.226708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.737775"
                                 y3="2.182202"
                                 z3="-1.383892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.268537"
                                 y3="-0.871816"
                                 z3="0.448159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.120194"
                                 y3="2.402737"
                                 z3="-2.169423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.89512"
                                 y3="0.870681"
                                 z3="-1.25028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 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/c19-16(12-22-14-9-5-2-6-10-14)18-15(17(20)21)11-13-7-3-1-4-8-13/h1-10,15,18,20H,11-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,22,14,15,20,21,10,11,18,19,7,13,8,17,6,12,9,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,17.3,19.1,21.1/rA:39OOO1O1NCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s2s3s6;s8;s8;s4s5;s1s12;s10;s11;s14s15;s1;s17;s17;s18;s19;s20s21;s6;s7;s7;s5;s10;s11;s13;s13;s14;s15;s16;s2;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 4.270499 0.000000 5.995948 2.323904 0.000000 3.633523 4.563804 4.782175 0.000000 2.615692 2.682938 3.655833 2.342913 0.000000 4.061989 2.434844 2.469201 2.873999 1.459894 0.000000 4.868421 3.339460 3.133290 3.980865 2.528917 1.564543 0.000000 5.025923 4.684718 4.555709 3.976440 3.070878 2.605490 1.525013 0.000000 4.770922 1.401232 1.247982 3.990010 2.492184 1.530096 2.495434 3.897793 0.000000 5.249903 5.443156 5.118275 3.361743 3.393857 3.074737 2.579920 1.418755 4.524117 0.000000 5.596993 5.568497 5.657379 5.202015 4.102365 3.831426 2.537461 1.418597 4.983702 2.438607 0.000000 2.448473 3.814326 4.602018 1.270029 1.373672 2.476277 3.585142 3.719254 3.564670 3.518405 4.793511 0.000000 1.466514 4.651326 5.906607 2.427365 2.457095 3.837356 4.811881 4.798041 4.778515 4.630993 5.603518 1.531275 0.000000 5.994833 6.788812 6.524609 4.249386 4.575039 4.458360 3.871799 2.458891 5.927339 1.412852 2.814048 4.479562 5.319797 0.000000 6.305481 6.892534 6.957960 5.820105 5.127174 5.014163 3.847477 2.464939 6.288079 2.824808 1.412830 5.542488 6.189832 2.441184 0.000000 6.491612 7.426372 7.333635 5.423046 5.329643 5.273046 4.374661 2.851360 6.691303 2.454156 2.447804 5.414463 6.068068 1.413884 1.413624 0.000000 1.410251 5.429436 7.319868 4.861469 4.021285 5.459504 6.186791 6.254318 6.092993 6.473189 6.644939 3.768477 2.467069 7.055236 7.217369 7.415084 0.000000 2.493879 6.644335 8.403066 5.267909 5.008820 6.468189 7.258491 7.159476 7.204414 7.142016 7.573310 4.405419 2.892354 7.548882 7.962535 7.955427 1.415694 0.000000 2.388827 5.608777 7.722128 6.021133 4.735092 6.066668 6.633830 6.824225 6.498463 7.291230 7.027811 4.829362 3.735226 7.910718 7.672297 8.096903 1.415711 2.460665 0.000000 3.760399 7.796168 9.682611 6.678653 6.347237 7.805253 8.536310 8.421037 8.474883 8.454893 8.707324 5.813707 4.306170 8.782119 9.029495 9.070021 2.439152 1.414727 2.825060 0.000000 3.690507 6.938370 9.098495 7.279753 6.131794 7.474599 8.012104 8.136357 7.884356 8.576601 8.237493 6.135657 4.905709 9.089191 8.773395 9.190194 2.440100 2.832481 1.408852 2.441947 0.000000 4.233370 7.933599 10.001323 7.570612 6.831112 8.251402 8.876284 8.861915 8.781909 9.104240 9.012392 6.558354 5.144085 9.489590 9.405204 9.642112 2.825809 2.458188 2.453545 1.411666 1.416865 0.000000 4.601550 3.251728 2.679452 2.369827 2.068440 1.105006 2.194100 2.880929 2.130299 2.856623 4.267888 2.503946 4.023286 4.221789 5.283969 5.270329 6.009340 6.845784 6.796918 8.234287 8.190045 8.834559 0.000000 5.903932 3.732196 2.814408 4.622600 3.439346 2.160787 1.108366 2.169975 2.646819 3.044897 3.093498 4.436228 5.775405 4.305661 4.343060 4.837755 7.244753 8.312561 7.680983 9.606515 9.065632 9.950538 2.479080 0.000000 4.817674 3.133204 3.432904 4.737705 2.837353 2.189348 1.107336 2.162139 2.704282 3.454261 2.624857 4.085565 5.089644 4.611556 4.031183 4.848813 6.029320 7.229631 6.241530 8.413306 7.584061 8.578123 3.097696 1.776987 0.000000 2.107624 2.517884 4.068996 3.227557 1.024300 2.167403 2.937450 3.529948 2.824913 4.101403 4.284353 2.058465 2.550342 5.195102 5.344895 5.741367 3.422212 4.600496 3.903556 5.842347 5.312130 6.146818 3.004376 3.916701 2.851958 0.000000 5.194588 5.210455 4.703829 2.598984 3.176153 2.785456 2.814866 2.189358 4.188237 1.095724 3.439875 3.079103 4.362286 2.166428 3.920098 3.437540 6.483127 7.084046 7.420364 8.455996 8.733699 9.201728 2.207247 3.169655 3.834706 4.069555 0.000000 5.814756 5.428003 5.678551 5.906593 4.420602 4.120785 2.724930 2.178573 5.016489 3.434304 1.097568 5.331061 6.074388 3.911600 2.174839 3.439269 6.799331 7.858572 6.964819 8.919071 8.145422 9.056307 4.764674 3.225969 2.366337 4.392409 4.351345 0.000000 2.130856 5.049434 6.281270 2.704939 3.198620 4.483144 5.654783 5.752633 5.231253 5.484807 6.650724 2.153204 1.107343 6.184648 7.243356 7.038098 2.783272 2.871107 4.097789 4.222673 5.128024 5.187735 4.531529 6.541568 5.978051 3.337649 5.049670 7.131613 0.000000 2.129740 5.589438 6.704961 2.745755 3.151795 4.451208 5.191780 4.842844 5.594788 4.492397 5.508158 2.153089 1.107943 4.892233 5.844104 5.567119 2.778371 2.860887 4.096043 4.213386 5.124594 5.181263 4.550868 6.178330 5.520264 3.298903 4.339599 6.092345 1.801492 0.000000 6.471517 7.491229 7.132457 4.327802 5.168205 5.108984 4.749569 3.446370 6.582146 2.172294 3.909745 4.806775 5.589799 1.095750 3.436504 2.179826 7.489600 7.807564 8.475815 9.040671 9.615942 9.878467 4.677012 5.126445 5.576681 5.875820 2.481224 5.007293 6.328371 5.060342 0.000000 6.979325 7.657635 7.826497 6.848529 6.021245 5.955768 4.713271 3.453515 7.152573 3.920701 2.176755 6.487401 7.007247 3.437364 1.095924 2.180764 7.762202 8.510551 8.078500 9.467634 9.081331 9.736677 6.312356 5.180576 4.707420 6.111177 5.015975 2.499414 8.086387 6.620709 4.346932 0.000000 7.277052 8.499218 8.413872 6.240799 6.326100 6.340536 5.470229 3.947100 7.775770 3.447219 3.442601 6.291660 6.815099 2.182494 2.182186 1.095742 8.087724 8.499394 8.786003 9.537224 9.788586 10.141770 6.291026 5.908595 5.922797 6.720803 4.339444 4.345703 7.756989 6.181510 2.515631 2.516925 0.000000 5.116484 0.995422 2.405806 5.422786 3.666239 3.299704 4.113593 5.540723 1.970297 6.330942 6.392793 4.741646 5.543280 7.698622 7.751963 8.331311 6.184929 7.403423 6.248454 8.493015 7.512272 8.551167 4.016275 4.318571 3.847069 3.482597 6.068790 6.167494 5.841662 6.521146 8.401279 8.487543 9.413444 0.000000 2.781811 6.863800 8.395097 4.736894 4.971334 6.397093 7.264173 7.070690 7.243677 6.840471 7.602953 4.097704 2.584849 7.180851 7.915217 7.719309 2.194105 1.094027 3.458644 2.174124 3.926419 3.443269 6.600561 8.282905 7.400381 4.783965 6.678215 8.031237 2.373803 2.359164 7.297569 8.546355 8.221746 7.662146 0.000000 2.571155 4.919002 7.099563 6.083675 4.424147 5.611435 6.071191 6.415846 5.899136 7.073963 6.573713 4.828704 4.034902 7.804666 7.357680 7.943183 2.169048 3.442803 1.094461 3.919319 2.189338 3.453865 6.465669 7.077848 5.541461 3.470013 7.255383 6.370354 4.526361 4.528086 8.481680 7.739642 8.709789 5.506850 4.352735 0.000000 4.656006 8.740830 10.545613 7.215631 7.173477 8.631694 9.396393 9.196853 9.355999 9.099833 9.502724 6.488411 4.957274 9.326253 9.723909 9.641785 3.429361 2.170297 3.920738 1.095691 3.437557 2.177568 8.966668 10.460218 9.347169 6.761343 9.060351 9.789406 4.741705 4.730732 9.474919 10.164978 10.025674 9.445391 2.487967 5.014949 0.000000 4.556064 7.342817 9.576068 8.186206 6.832707 8.095002 8.536352 8.729877 8.387777 9.301400 8.726376 6.997076 5.866291 9.837037 9.298296 9.843279 3.430976 3.928038 2.168032 3.436924 1.095568 2.182643 8.895234 9.563468 7.985832 5.932886 9.518734 8.505962 6.128572 6.126485 10.435451 9.517965 10.449003 7.828626 5.021986 2.518256 4.346622 0.000000 5.327881 8.955464 11.059585 8.640250 7.922775 9.338558 9.938637 9.904376 9.844354 10.151700 9.993817 7.646282 6.216670 10.485551 10.336294 10.581968 3.920589 3.449464 3.445067 2.179776 2.184346 1.094781 9.929206 11.015068 9.607384 7.223365 10.270494 10.008681 6.215253 6.208575 10.860402 10.605676 11.029618 9.535512 4.344573 4.361360 2.512687 2.518409 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="-1.934393"
                                 y3="0.278269"
                                 z3="0.175674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.807068"
                                 y3="3.376571"
                                 z3="-0.883611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.959051"
                                 y3="3.73356"
                                 z3="-0.082326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.797203"
                                 y3="0.391981"
                                 z3="2.568987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.579964"
                                 y3="0.986068"
                                 z3="0.313082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.939689"
                                 y3="1.499435"
                                 z3="0.175634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.804969"
                                 y3="0.700839"
                                 z3="-0.854574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.917321"
                                 y3="-0.794822"
                                 z3="-0.578818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.981178"
                                 y3="2.973128"
                                 z3="-0.23388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.035461"
                                 y3="-1.31855"
                                 z3="0.734429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.965646"
                                 y3="-1.695329"
                                 z3="-1.673883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.112828"
                                 y3="0.483293"
                                 z3="1.50303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.339842"
                                 y3="-0.000747"
                                 z3="1.486904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.208504"
                                 y3="-2.705408"
                                 z3="0.941385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.140934"
                                 y3="-3.082278"
                                 z3="-1.469586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.265722"
                                 y3="-3.593275"
                                 z3="-0.157472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.275122"
                                 y3="-0.10229"
                                 z3="-0.039795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.080418"
                                 y3="-0.74144"
                                 z3="0.933434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.793198"
                                 y3="0.198019"
                                 z3="-1.322624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.415048"
                                 y3="-1.078178"
                                 z3="0.606596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.124466"
                                 y3="-0.144673"
                                 z3="-1.631089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.944131"
                                 y3="-0.784821"
                                 z3="-0.66887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.40639"
                                 y3="1.432891"
                                 z3="1.175034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.812136"
                                 y3="1.163504"
                                 z3="-0.849106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.389258"
                                 y3="0.858032"
                                 z3="-1.868806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.08413"
                                 y3="1.059493"
                                 z3="-0.463307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.971167"
                                 y3="-0.656997"
                                 z3="1.605534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.86699"
                                 y3="-1.307039"
                                 z3="-2.695721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.890265"
                                 y3="0.523931"
                                 z3="2.291861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.345944"
                                 y3="-1.088041"
                                 z3="1.69972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.29363"
                                 y3="-3.090995"
                                 z3="1.963513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.176797"
                                 y3="-3.760069"
                                 z3="-2.330029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.40028"
                                 y3="-4.668265"
                                 z3="0.006667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.891477"
                                 y3="4.329604"
                                 z3="-1.158324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.691488"
                                 y3="-0.978797"
                                 z3="1.928065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.146702"
                                 y3="0.694012"
                                 z3="-2.053294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.039359"
                                 y3="-1.573222"
                                 z3="1.358729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.523411"
                                 y3="0.088485"
                                 z3="-2.624442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.978162"
                                 y3="-1.049455"
                                 z3="-0.912375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 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/c19-16(12-22-14-9-5-2-6-10-14)18-15(17(20)21)11-13-7-3-1-4-8-13/h1-10,15,18,20H,11-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,22,14,15,20,21,10,11,18,19,7,13,8,17,6,12,9,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,17.3,19.1,21.1/rA:39OOO1O1NCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s2s3s6;s8;s8;s4s5;s1s12;s10;s11;s14s15;s1;s17;s17;s18;s19;s20s21;s6;s7;s7;s5;s10;s11;s13;s13;s14;s15;s16;s2;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3411927 0.1519288 0.1254670</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= 11751 LenP2D= 36786.</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= 9.71D-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= 242 242 243 243 243 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">-1011.96914259924</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.78680435029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.182338248958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.17244620800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.385641857711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.22820835566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055762147664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.37335851268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.145150157018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.38363408814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010275575465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.38477122772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001137139580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.38513467637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000363448649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.38517012937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035452998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.38513526379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000034865579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.38513504183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000221957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.38513560178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000559946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.38513569267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000090888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.38513574674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.38513575170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.38513575184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.38513575182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000020</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">-1012.38513575</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.007477710817e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.712780152766e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.017751210331e+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=532712500.</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= 3.63D+02 8.48D+00.</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= 1.29D+02 2.85D+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= 3.68D-01 6.56D-02.</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= 2.05D-04 9.60D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">88 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 2.99D-08 2.11D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 3.06D-12 1.60D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 8.98D-16 2.44D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 567 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 194.51 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">205.413 10.813 188.686 12.664 -16.554 189.427</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">331.657 37.082 321.598 38.076 -47.339 411.428</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">PT3531.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-14T04:20:02.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="79">-18.82779 -18.80930 -18.78207 -18.74127 -14.03452 -10.05224 -10.01185 -9.97668 -9.97332 -9.97078 -9.92147 -9.91897 -9.91712 -9.91633 -9.91629 -9.91306 -9.90954 -9.90656 -9.90549 -9.90498 -9.90429 -9.90075 -1.03317 -0.98661 -0.95372 -0.95283 -0.86101 -0.78378 -0.77864 -0.73671 -0.70359 -0.68678 -0.68003 -0.67275 -0.65272 -0.61745 -0.57614 -0.56237 -0.55056 -0.54474 -0.53940 -0.52914 -0.50028 -0.49269 -0.45935 -0.45269 -0.44628 -0.43777 -0.42759 -0.42492 -0.42236 -0.41443 -0.40328 -0.39844 -0.38885 -0.38487 -0.38045 -0.36996 -0.36692 -0.36004 -0.35343 -0.34694 -0.33887 -0.33328 -0.32802 -0.32481 -0.31581 -0.30170 -0.29879 -0.29638 -0.29017 -0.28703 -0.25739 -0.23595 -0.22509 -0.22442 -0.21812 -0.21547 -0.20526</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="175">-0.06785 -0.04782 -0.03772 -0.03578 -0.03571 -0.02865 0.02072 0.03584 0.08204 0.08633 0.08828 0.09341 0.09439 0.09784 0.10552 0.11031 0.11822 0.12410 0.12724 0.13425 0.13518 0.13886 0.14323 0.15089 0.15764 0.16179 0.16358 0.17712 0.18118 0.18205 0.19728 0.20152 0.20671 0.21011 0.22570 0.23117 0.23686 0.24230 0.24303 0.24701 0.26338 0.26647 0.26928 0.28114 0.28819 0.29315 0.29413 0.29721 0.30727 0.31188 0.32095 0.32761 0.33196 0.33289 0.34035 0.35077 0.35265 0.35829 0.35941 0.36515 0.36744 0.37352 0.37980 0.38516 0.39124 0.39417 0.39799 0.40209 0.41005 0.41443 0.41580 0.41964 0.42036 0.42947 0.42963 0.44758 0.45401 0.46631 0.46912 0.47403 0.48299 0.49102 0.49598 0.50482 0.51033 0.53194 0.54607 0.56465 0.57475 0.59057 0.59882 0.60191 0.60659 0.61634 0.62317 0.63060 0.63733 0.64881 0.65320 0.65828 0.68123 0.70234 0.70981 0.71837 0.72330 0.75817 0.78745 0.79301 0.79996 0.80227 0.82682 0.84848 0.85530 0.86800 0.88342 0.89618 0.90793 0.91352 0.91814 0.92680 0.92957 0.93747 0.95290 0.97394 0.99008 1.00182 1.01781 1.01945 1.05179 1.05930 1.07048 1.08266 1.10660 1.12151 1.13822 1.16562 1.16899 1.18234 1.19746 1.26096 1.26812 1.28851 1.32573 1.34729 1.36471 1.41373 1.48035 1.48485 1.51634 1.61333 1.69081 1.70719 1.80004 22.26736 22.30980 22.42470 22.43599 22.51940 22.53659 22.54467 22.55590 22.58643 22.60202 22.62191 22.63379 22.66201 22.67337 22.68956 22.76116 22.78059 31.50120 41.44009 41.52279 41.54405 41.56984</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">-0.321433 -0.419916 -0.217580 -0.280651 -0.368286 -0.140913 -0.567659 0.521569 0.151296 -0.379078 -0.428331 0.185911 -0.384753 -0.255324 -0.226277 -0.246029 0.408529 -0.341420 -0.380946 -0.226661 -0.195431 -0.252603 0.288299 0.257431 0.217042 0.361223 0.259876 0.228146 0.244683 0.248544 0.231574 0.225620 0.228954 0.389382 0.252136 0.245558 0.227363 0.229352 0.230802</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">-0.321433 -0.030534 -0.217580 -0.280651 -0.007063 0.147386 -0.093186 0.521569 0.151296 -0.119202 -0.200185 0.185911 0.108474 -0.023749 -0.000658 -0.017075 0.408529 -0.089283 -0.135389 0.000702 0.033921 -0.021801</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.16792183e+00 -2.72931768e-01 -1.13545475e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.05413199e+02 1.08133103e+01 1.88686423e+02 1.26642358e+01 -1.65537355e+01 1.89427360e+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">-6.4719 -5.9875 -3.2351 -0.0008 -0.0004 0.0005 11.9804 14.7055 21.1252</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">11.7985 14.5565 21.1017 28.9971 44.3339 49.3431 68.9143 76.1802 94.9435 141.3580 157.3611 165.4105 212.5937 223.0047 229.5420 282.4216 313.6173 331.2313 402.5503 405.2125 412.5127 442.5508 467.7671 500.4896 524.3936 548.6177 566.1099 573.3549 600.8694 610.4052 615.6822 621.9149 652.0253 685.4808 693.0248 698.6183 702.1402 740.4814 758.9740 801.3133 806.7046 824.5802 851.6986 867.7405 877.4689 892.4923 922.8054 951.6765 963.2350 975.5117 982.0079 985.1319 990.4216 994.2275 996.0829 1005.4840 1021.4167 1023.9187 1032.8170 1080.4574 1084.3723 1093.7144 1129.6730 1168.7009 1172.8761 1180.4282 1194.6314 1203.6053 1205.1560 1213.8169 1216.8057 1255.2372 1271.1386 1309.1180 1312.5736 1316.3317 1330.8177 1341.5845 1353.1798 1382.9678 1389.4603 1439.3695 1443.2529 1451.4542 1461.2450 1480.1955 1488.4372 1505.5958 1593.3737 1595.2016 1611.4017 1614.6953 1620.0565 1664.0523 2978.9307 2980.4744 3029.7100 3044.3594 3049.3812 3113.1059 3126.4399 3131.4243 3137.5245 3139.6198 3148.2058 3156.4852 3163.8850 3163.8990 3174.0530 3519.4994 3523.4794</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="111">5.1530 5.7920 6.5056 4.0839 5.1419 6.6351 7.1079 4.8576 5.7062 5.1581 2.6658 6.0983 5.9330 4.4044 4.9947 4.5011 3.8312 4.9948 2.8116 4.7139 2.9816 5.0363 3.0000 2.9067 5.2920 4.4220 6.6380 2.6972 2.3144 6.3250 5.0718 2.3118 4.2032 1.3663 2.0811 2.9747 2.0302 1.5176 1.6066 5.2787 5.9550 1.2510 1.2578 1.9708 3.7295 1.4393 1.7076 4.1622 1.3651 1.4387 5.8717 1.3043 4.0443 3.4904 1.8032 1.8278 2.7690 2.1356 2.2665 2.1811 1.5269 1.7145 3.1169 1.0865 1.0576 1.1779 1.1773 1.1548 1.4590 2.4164 2.0775 1.7969 1.4853 1.8347 1.4403 1.3334 1.4100 1.4991 1.3069 5.9719 7.0943 1.9610 2.0224 1.2200 1.1616 2.0658 2.2498 2.1337 5.8747 6.4414 6.4197 6.0844 7.9668 9.2187 1.0594 1.0556 1.0966 1.1059 1.0880 1.0874 1.0862 1.0849 1.0913 1.0889 1.0959 1.0923 1.0967 1.1006 1.1011 1.0642 1.0773</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="111">0.0004 0.0007 0.0017 0.0020 0.0060 0.0095 0.0199 0.0166 0.0303 0.0607 0.0389 0.0983 0.1580 0.1291 0.1551 0.2115 0.2220 0.3229 0.2684 0.4560 0.2989 0.5811 0.3867 0.4290 0.8574 0.7842 1.2534 0.5224 0.4923 1.3885 1.1327 0.5268 1.0528 0.3783 0.5889 0.8554 0.5897 0.4903 0.5453 1.9970 2.2833 0.5012 0.5376 0.8743 1.6919 0.6755 0.8567 2.2210 0.7462 0.8066 3.3362 0.7458 2.3374 2.0328 1.0541 1.0887 1.7021 1.3192 1.4245 1.5002 1.0578 1.2083 2.3436 0.8744 0.8572 0.9671 0.9899 0.9857 1.2485 2.0976 1.8123 1.6681 1.4140 1.8525 1.4620 1.3612 1.4713 1.5897 1.4099 6.7295 8.0696 2.3937 2.4820 1.5143 1.4614 2.6668 2.9366 2.8496 8.7876 9.6574 9.8213 9.3465 12.3195 15.0402 5.5392 5.5250 5.9304 6.0387 5.9610 6.2089 6.2553 6.2677 6.3297 6.3240 6.3996 6.4119 6.4681 6.4910 6.5359 7.7666 7.8801</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="111">0.1511 0.5393 1.5639 0.2419 0.1861 0.4011 3.3475 2.4546 0.6192 1.3399 17.2927 2.3422 4.6836 2.3018 0.0935 3.7919 0.8884 5.0235 0.5169 5.6725 0.2238 3.0375 11.1252 10.7264 40.5388 20.6915 3.9893 24.2149 74.3573 0.7141 7.5562 55.8138 2.3821 89.5851 88.0442 30.7264 45.5032 55.7454 96.8293 3.7758 40.2661 0.0878 1.2300 4.6528 47.7940 10.1034 6.8482 46.5816 0.0114 0.0415 6.0500 0.6438 0.2251 23.9191 12.3960 0.4844 9.1454 19.7000 7.7782 184.1750 17.9464 16.3188 21.0179 12.8798 0.0353 48.8104 7.8186 2.4649 7.2434 168.3752 79.6427 14.8000 16.9825 38.4596 0.5921 0.5668 9.1324 5.2396 3.6135 0.5263 9.1388 9.5298 10.9669 102.3624 29.7159 116.4239 16.4537 252.0959 2.0983 22.2723 113.3415 16.7823 153.7753 258.1267 17.0995 19.8201 9.2876 14.2649 13.4246 8.3221 0.2114 2.7695 17.4448 9.4698 27.7153 28.3716 13.1215 27.8478 6.6809 35.5155 80.0869</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>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="12987">-0.04 -0.01 -0.01 -0.07 -0.05 0.01 -0.05 -0.04 -0.03 -0.04 -0.03 -0.01 -0.03 -0.06 -0.02 -0.03 -0.05 -0.02 -0.02 -0.03 -0.02 0.06 -0.02 -0.01 -0.05 -0.05 -0.02 -0.05 -0.03 0.00 0.25 -0.01 -0.01 -0.03 -0.04 -0.01 -0.04 -0.02 -0.01 0.04 -0.02 0.01 0.34 0.00 -0.01 0.24 0.00 0.00 -0.06 0.03 0.01 -0.07 0.06 0.02 -0.06 0.05 0.02 -0.08 0.11 0.04 -0.08 0.10 0.03 -0.09 0.13 0.04 -0.03 -0.04 -0.02 -0.03 0.01 -0.04 -0.04 -0.06 -0.01 -0.03 -0.06 -0.02 -0.20 -0.04 0.00 0.34 -0.01 -0.02 -0.03 -0.01 -0.01 -0.06 -0.02 0.00 -0.04 -0.02 0.01 0.50 0.02 -0.01 0.31 0.01 0.01 -0.08 -0.05 0.01 -0.06 0.05 0.02 -0.05 0.03 0.01 -0.09 0.13 0.04 -0.08 0.11 0.04 -0.10 0.16 0.06 0.00 0.02 0.01 -0.04 0.14 0.27 0.16 -0.10 -0.15 -0.03 0.13 0.04 0.00 0.03 0.01 0.01 0.00 -0.01 -0.03 -0.02 -0.02 -0.04 -0.02 -0.03 0.05 0.00 0.02 -0.16 -0.05 -0.03 0.09 0.01 -0.05 -0.02 0.09 0.03 -0.03 0.12 0.04 -0.16 -0.05 -0.04 0.09 0.00 -0.06 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               <formula convention="iupac:inchi"
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         </module>
      </module>
   </module>
</module>
