<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000232892</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(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">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.37296"
                        y3="-2.47063"
                        z3="1.08144"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.71512"
                        y3="1.02311"
                        z3="-0.50813"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.68324"
                        y3="-0.48574"
                        z3="-1.47032"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.44849"
                        y3="-0.34298"
                        z3="-0.14579"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.63396"
                        y3="1.77533"
                        z3="-0.26214"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.43461"
                        y3="-0.34743"
                        z3="0.94906"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.00598"
                        y3="1.00528"
                        z3="1.53543"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.10413"
                        y3="1.65255"
                        z3="0.70261"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.24841"
                        y3="0.71915"
                        z3="0.42891"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.07343"
                        y3="-0.68302"
                        z3="0.49837"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.21909"
                        y3="-1.29169"
                        z3="0.8487"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.09957"
                        y3="-0.16259"
                        z3="-0.39585"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.49277"
                        y3="1.24687"
                        z3="0.08835"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.15867"
                        y3="-1.53711"
                        z3="0.22507"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.55854"
                        y3="0.36615"
                        z3="-0.18598"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.40718"
                        y3="-1.02955"
                        z3="-0.11912"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.45854"
                        y3="0.58383"
                        z3="-0.27588"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.88946"
                        y3="0.23218"
                        z3="-0.8245"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.81722"
                        y3="0.14883"
                        z3="-0.06604"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.17554"
                        y3="-0.83883"
                        z3="1.64025"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.65652"
                        y3="0.85155"
                        z3="2.57775"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.87512"
                        y3="1.69307"
                        z3="1.60414"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.46176"
                        y3="2.57181"
                        z3="1.21419"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.30341"
                        y3="2.00977"
                        z3="-0.27199"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.66324"
                        y3="2.31919"
                        z3="0.02326"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.00329"
                        y3="-2.62082"
                        z3="0.28706"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.23049"
                        y3="-1.70258"
                        z3="-0.33027"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.63102"
                        y3="1.01287"
                        z3="-1.04146"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.70273"
                        y3="-0.38749"
                        z3="-1.70642"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.18895"
                        y3="-0.36458"
                        z3="0.04174"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.13901"
                        y3="0.43647"
                        z3="-1.07183"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.87968"
                        y3="0.9959"
                        z3="0.62439"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.36198"
                        y3="-0.72736"
                        z3="0.30292"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
               </bondArray>
               <formula concise="C14H14O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">248.14679999999987</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/C14H14O5/c1-18-9-4-6-10-8(7-9)3-5-11(12(10)15)13(16)14(17)19-2/h4,6-7,11H,3,5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,8,16,7,14,13,9,15,10,6,11,12,17,1,3,5,2,4/CRV:4.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.1,16.1,17.1/rA:33O1OO1OO1CCCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s9;s1s6s10;s3s6;s9;s10;s2s13;s14s15;s4s5s12;s2;s4;s6;s7;s7;s8;s8;s13;s14;s16;s18;s18;s18;s19;s19;s19;/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-8516.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=000232892.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">000232892</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 16 16 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">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="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 12 13 13 14 14 15 16 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">11 15 18 12 17 19 17 7 11 12 20 8 21 22 9 23 24 10 13 11 14 17 15 25 16 26 16 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.2115 1.3686 1.4508 1.1968 1.3623 1.4566 1.2044 1.5354 1.5425 1.5117 1.1261 1.5313 1.11 1.1105 1.5018 1.1111 1.1151 1.4148 1.3939 1.471 1.4078 1.5551 1.4095 1.0877 1.391 1.0966 1.4055 1.0842 1.0984 1.0939 1.0937 1.0945 1.0946 1.0957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="59">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">15 17 7 7 7 11 11 12 6 6 6 8 8 21 7 7 7 9 9 23 8 8 10 9 9 11 1 1 6 3 3 6 9 9 15 10 10 16 2 2 13 14 14 15 4 4 5 2 2 2 28 28 29 4 4 4 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">2 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">18 19 11 12 20 12 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 13 13 11 14 14 6 10 10 6 17 17 15 25 25 16 26 26 13 16 16 15 27 27 5 12 12 28 29 30 29 30 30 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="59">118.2743 117.2811 110.1329 110.7844 109.4946 111.3222 106.9349 108.0596 111.5358 108.9341 110.5366 109.9376 109.8307 105.9069 112.8774 109.4282 110.2295 110.6622 108.5581 104.7729 120.8502 119.302 119.8441 122.0371 119.763 118.1999 118.8901 124.0567 117.0404 127.7874 120.19 111.9911 119.0778 121.8548 119.0666 121.237 118.6444 120.1186 112.635 125.3726 121.9919 118.085 120.2178 121.6969 124.4782 108.4118 127.0845 101.6584 110.2713 110.2675 111.0153 111.0627 112.0983 108.3419 110.4535 102.4517 111.069 111.9276 112.2136</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="78">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">18 18 15 15 15 19 19 17 17 17 11 11 11 12 12 12 20 20 20 7 7 12 12 20 20 7 7 11 11 20 20 6 6 6 21 21 21 22 22 22 7 7 23 23 24 24 8 8 13 13 8 8 10 10 9 9 14 14 9 9 11 11 3 3 6 6 9 9 25 25 10 10 26 26 2 2 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">2 2 2 2 2 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">15 15 18 18 18 17 17 19 19 19 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 17 17 17 17 15 15 15 15 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="78">13 16 28 29 30 5 12 31 32 33 8 21 22 8 21 22 8 21 22 1 10 1 10 1 10 3 17 3 17 3 17 9 23 24 9 23 24 9 23 24 10 13 10 13 10 13 11 14 11 14 15 25 15 25 1 6 1 6 16 26 16 26 4 5 4 5 2 16 2 16 15 27 15 27 14 27 14 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="78">-179.5075 0.7266 179.6008 61.7898 -62.5354 3.8643 -177.86 76.4855 -45.3757 -165.0832 57.1095 -64.4198 179.6087 -66.4894 171.9813 56.0098 174.425 52.8957 -63.0758 142.6107 -36.1366 -94.1038 87.1489 23.7178 -155.0295 111.1207 -66.8182 -11.7919 170.2692 -128.9319 53.1292 -50.3236 -174.0297 71.2533 70.6219 -53.0842 -167.8012 -173.2269 63.067 -51.6501 21.7538 -158.9476 144.7762 -35.9253 -100.763 78.5356 -0.51 179.4017 -179.8048 0.1069 -179.1128 0.5628 0.1929 179.8685 -170.4304 8.2457 9.6566 -171.6672 -0.242 179.8291 179.673 -0.2559 89.7195 -92.0624 -92.1649 86.0532 179.8492 -0.3757 0.1645 179.9395 0.068 -179.7455 179.9959 0.1824 179.9891 -0.2003 0.2438 -179.9456</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">181</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</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">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 10153 NPrTT= 52444 LenC2= 8769 LenP2D= 28728.</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= 218 RedAO= T EigKep= 4.67D-04 NBF= 218</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218</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 31 out of a maximum of 181</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="93">0.00045 0.00158 0.00205 0.00385 0.00628 0.01020 0.01098 0.01405 0.01708 0.02001 0.02036 0.02070 0.02091 0.02094 0.02110 0.02134 0.02315 0.02634 0.03255 0.03749 0.03999 0.04531 0.05035 0.05190 0.05676 0.05892 0.06323 0.08027 0.08353 0.09391 0.09965 0.10124 0.10541 0.10619 0.11473 0.13008 0.15746 0.15959 0.15994 0.16001 0.16013 0.16038 0.16090 0.16654 0.16832 0.18064 0.20174 0.21979 0.22559 0.23436 0.23905 0.24262 0.24854 0.24935 0.25570 0.25595 0.26508 0.27378 0.27981 0.28599 0.29991 0.30804 0.30879 0.31657 0.32006 0.32390 0.32520 0.32778 0.32857 0.33874 0.34069 0.34210 0.34315 0.34340 0.34378 0.34524 0.35061 0.35342 0.36677 0.37229 0.38985 0.41206 0.41576 0.43818 0.44645 0.45458 0.46264 0.47756 0.52019 0.56883 0.80394 0.99870 1.06669</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.45263371D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00172061 0.00000191 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000076 0.00000002 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="171">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="171">2.39628 2.63776 2.77493 2.36734 2.63615 2.80991 2.35458 2.95627 2.91995 2.88811 2.08330 2.91341 2.09104 2.08964 2.87408 2.08928 2.09491 2.70597 2.65673 2.80093 2.68417 2.94239 2.67834 2.06924 2.65137 2.06953 2.68765 2.06660 2.07751 2.09089 2.09112 2.08352 2.08397 2.07534 2.06044 2.01603 1.94189 1.90067 1.90724 1.94242 1.88108 1.88954 1.94399 1.87654 1.91830 1.91833 1.93413 1.87023 1.95503 1.91774 1.91511 1.91913 1.89642 1.85776 2.10317 2.10102 2.07892 2.12760 2.08410 2.07148 2.07584 2.14341 2.06386 2.16479 2.05997 2.05752 2.10871 2.11134 2.06313 2.12131 2.05461 2.10725 2.00988 2.17143 2.10187 2.07141 2.09485 2.11693 2.16424 1.94265 2.17627 1.83168 1.93966 1.94059 1.91674 1.91655 1.91699 1.91685 1.91914 1.82945 1.90804 1.94376 1.94540 -3.13367 0.01177 3.13596 1.06511 -1.07613 0.01680 -3.13167 1.04613 -1.05423 3.13599 0.94346 -1.15918 3.09392 -1.20383 2.97672 0.94663 3.01854 0.91590 -1.11419 2.63150 -0.49754 -1.52853 1.62561 0.54082 -2.58822 1.53819 -1.55666 -0.60878 2.57956 -2.67305 0.51529 -0.92927 -3.06776 1.17853 1.14861 -0.98988 -3.02677 -3.07066 1.07403 -0.96286 0.46919 -2.68577 2.60689 -0.54806 -1.64941 1.47882 -0.01549 3.12082 3.13929 -0.00758 -3.11636 0.02113 0.01206 -3.13364 -3.09317 0.03536 0.05366 -3.10099 -0.00147 -3.13738 3.13502 -0.00090 -3.13921 -0.00456 -0.04150 3.09315 3.13770 -0.00757 0.00011 3.13802 0.00601 -3.13464 -3.14143 0.00111 3.13600 -0.00655 -0.00155 3.13908</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="171">-0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -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 -0.00001 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 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="171">0.00005 0.00002 -0.00001 0.00001 -0.00007 -0.00001 0.00000 -0.00006 0.00004 0.00007 -0.00002 0.00005 -0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00005 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00005 0.00012 0.00005 -0.00014 -0.00003 0.00005 0.00003 -0.00002 0.00000 0.00000 -0.00003 0.00002 0.00002 0.00000 -0.00003 -0.00003 0.00002 0.00002 0.00004 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00010 -0.00004 0.00014 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00004 0.00003 -0.00004 -0.00003 -0.00004 -0.00001 -0.00010 -0.00020 -0.00018 -0.00017 0.00006 0.00006 0.00004 0.00019 0.00019 0.00017 0.00003 0.00002 0.00001 -0.00011 -0.00017 -0.00009 -0.00014 -0.00013 -0.00019 -0.00118 -0.00129 -0.00111 -0.00122 -0.00102 -0.00112 0.00015 0.00017 0.00016 0.00014 0.00016 0.00016 0.00015 0.00017 0.00016 -0.00030 -0.00028 -0.00030 -0.00029 -0.00029 -0.00027 0.00020 0.00009 0.00018 0.00007 -0.00004 -0.00008 -0.00003 -0.00007 -0.00001 0.00005 0.00009 0.00015 -0.00005 -0.00003 -0.00015 -0.00013 0.00133 0.00123 0.00142 0.00133 -0.00006 -0.00005 -0.00002 -0.00001 -0.00003 -0.00005 -0.00005 -0.00007 0.00009 0.00011 0.00008 0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="171">-0.00003 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00007 0.00000 -0.00003 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00003 0.00002 0.00001 -0.00004 0.00006 0.00006 0.00000 0.00001 -0.00001 -0.00001 -0.00006 0.00001 -0.00003 0.00003 0.00002 -0.00004 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00005 0.00006 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00004 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00000 -0.00002 0.00000 -0.00004 -0.00004 -0.00004 -0.00011 -0.00020 -0.00087 -0.00085 -0.00083 -0.00003 -0.00005 0.00001 -0.00001 -0.00004 0.00002 -0.00008 -0.00010 -0.00004 -0.00007 -0.00007 -0.00011 -0.00011 -0.00006 -0.00006 -0.00142 -0.00139 -0.00138 -0.00136 -0.00138 -0.00135 0.00008 0.00007 0.00006 0.00012 0.00011 0.00010 0.00003 0.00002 0.00001 -0.00004 -0.00006 -0.00006 -0.00008 -0.00007 -0.00008 -0.00009 -0.00003 -0.00008 -0.00002 0.00003 0.00006 0.00002 0.00005 0.00015 0.00015 0.00009 0.00009 0.00000 -0.00001 0.00005 0.00004 0.00081 0.00071 0.00078 0.00068 0.00003 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00003 0.00001 -0.00006 -0.00003 -0.00003 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="171">0.00002 0.00000 -0.00001 0.00003 -0.00009 0.00000 0.00002 -0.00008 0.00011 0.00006 -0.00005 0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00007 0.00009 0.00008 -0.00013 -0.00007 0.00011 0.00009 -0.00002 0.00001 -0.00001 -0.00004 -0.00004 0.00004 -0.00004 0.00000 -0.00001 -0.00002 0.00003 0.00005 -0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00003 -0.00001 -0.00015 0.00002 0.00014 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00006 -0.00005 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00003 0.00004 -0.00001 0.00002 0.00004 -0.00007 -0.00007 -0.00008 -0.00012 -0.00031 -0.00106 -0.00103 -0.00100 0.00004 0.00000 0.00005 0.00018 0.00015 0.00020 -0.00005 -0.00008 -0.00003 -0.00018 -0.00024 -0.00020 -0.00025 -0.00019 -0.00024 -0.00260 -0.00268 -0.00250 -0.00257 -0.00240 -0.00248 0.00022 0.00023 0.00022 0.00026 0.00027 0.00026 0.00017 0.00018 0.00017 -0.00034 -0.00034 -0.00037 -0.00037 -0.00035 -0.00035 0.00011 0.00006 0.00010 0.00005 -0.00001 -0.00002 -0.00001 -0.00002 0.00014 0.00019 0.00018 0.00024 -0.00005 -0.00004 -0.00009 -0.00008 0.00214 0.00194 0.00220 0.00201 -0.00003 -0.00004 -0.00002 -0.00004 -0.00001 -0.00006 -0.00002 -0.00007 0.00003 0.00008 0.00005 0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="171">2.39629 2.63777 2.77493 2.36737 2.63605 2.80991 2.35460 2.95618 2.92005 2.88817 2.08325 2.91342 2.09104 2.08966 2.87406 2.08929 2.09490 2.70597 2.65672 2.80089 2.68418 2.94240 2.67833 2.06924 2.65137 2.06953 2.68765 2.06660 2.07751 2.09090 2.09112 2.08352 2.08398 2.07534 2.06043 2.01603 1.94182 1.90076 1.90732 1.94229 1.88101 1.88964 1.94408 1.87652 1.91831 1.91832 1.93409 1.87019 1.95506 1.91770 1.91511 1.91912 1.89640 1.85779 2.10322 2.10099 2.07890 2.12760 2.08411 2.07147 2.07581 2.14345 2.06385 2.16463 2.05999 2.05766 2.10872 2.11133 2.06313 2.12131 2.05460 2.10726 2.00987 2.17143 2.10188 2.07139 2.09487 2.11692 2.16423 1.94271 2.17622 1.83168 1.93966 1.94059 1.91675 1.91654 1.91700 1.91687 1.91912 1.82946 1.90801 1.94381 1.94538 -3.13365 0.01181 3.13589 1.06504 -1.07621 0.01669 -3.13198 1.04507 -1.05525 3.13499 0.94349 -1.15918 3.09397 -1.20365 2.97687 0.94683 3.01849 0.91582 -1.11422 2.63133 -0.49778 -1.52872 1.62536 0.54064 -2.58847 1.53558 -1.55934 -0.61127 2.57699 -2.67545 0.51282 -0.92905 -3.06753 1.17876 1.14886 -0.98962 -3.02652 -3.07049 1.07421 -0.96268 0.46884 -2.68610 2.60652 -0.54843 -1.64976 1.47847 -0.01538 3.12088 3.13940 -0.00752 -3.11637 0.02110 0.01205 -3.13366 -3.09304 0.03555 0.05385 -3.10075 -0.00151 -3.13742 3.13492 -0.00099 -3.13708 -0.00261 -0.03930 3.09516 3.13768 -0.00762 0.00009 3.13798 0.00600 -3.13470 -3.14145 0.00104 3.13603 -0.00647 -0.00150 3.13918</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000016 0.000004 0.008085 0.001721</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">-2.976882e-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="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 12 13 13 14 14 15 16 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">11 15 18 12 17 19 17 7 11 12 20 8 21 22 9 23 24 10 13 11 14 17 15 25 16 26 16 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.2681 1.3958 1.4684 1.2527 1.395 1.4869 1.246 1.5644 1.5452 1.5283 1.1024 1.5417 1.1065 1.1058 1.5209 1.1056 1.1086 1.4319 1.4059 1.4822 1.4204 1.557 1.4173 1.095 1.403 1.0951 1.4222 1.0936 1.0994 1.1065 1.1066 1.1026 1.1028 1.0982</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="59">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">15 17 7 7 7 11 11 12 6 6 6 8 8 21 7 7 7 9 9 23 8 8 10 9 9 11 1 1 6 3 3 6 9 9 15 10 10 16 2 2 13 14 14 15 4 4 5 2 2 2 28 28 29 4 4 4 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">2 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">18 19 11 12 20 12 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 13 13 11 14 14 6 10 10 6 17 17 15 25 25 16 26 26 13 16 16 15 27 27 5 12 12 28 29 30 29 30 30 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="59">118.0547 115.5098 111.2621 108.9002 109.2769 111.2923 107.7779 108.2624 111.3822 107.5176 109.9103 109.9121 110.8176 107.1564 112.0148 109.8784 109.7276 109.9578 108.657 106.4418 120.5028 120.3796 119.1132 121.9023 119.4102 118.6868 118.9368 122.8086 118.2505 124.0331 118.0276 117.8874 120.82 120.9707 118.2089 121.5418 117.7206 120.7368 115.1578 124.4135 120.4284 118.6829 120.0261 121.291 124.0018 111.3057 124.6913 104.9477 111.1346 111.1873 109.8213 109.8102 109.8355 109.8277 109.9586 104.8199 109.3225 111.3694 111.463</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="77">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">18 18 15 15 15 19 19 17 17 17 11 11 11 12 12 12 20 20 20 7 7 12 12 20 20 7 7 11 11 20 20 6 6 6 21 21 21 22 22 22 7 7 23 23 24 24 8 8 13 13 8 8 10 10 9 9 14 14 9 9 11 11 3 3 6 6 9 9 25 25 10 10 26 26 2 2 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">2 2 2 2 2 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">15 15 18 18 18 17 17 19 19 19 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 17 17 17 17 15 15 15 15 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="77">13 16 28 29 30 5 12 31 32 33 8 21 22 8 21 22 8 21 22 1 10 1 10 1 10 3 17 3 17 3 17 9 23 24 9 23 24 9 23 24 10 13 10 13 10 13 11 14 11 14 15 25 15 25 1 6 1 6 16 26 16 26 4 5 4 5 2 16 2 16 15 27 15 27 14 27 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="77">-179.5459 0.6746 179.6775 61.0264 -61.6575 0.9627 -179.4316 59.9388 -60.4028 179.6792 54.0561 -66.4163 177.2683 -68.9741 170.5535 54.238 172.9496 52.4772 -63.8383 150.7741 -28.5072 -87.5781 93.1406 30.9869 -148.2943 88.1317 -89.19 -34.8804 147.7979 -153.1542 29.5241 -53.2433 -175.77 67.525 65.8104 -56.7162 -173.4213 -175.9359 61.5374 -55.1677 26.8823 -153.8831 149.3638 -31.4016 -94.5042 84.7303 -0.8876 178.81 179.8682 -0.4342 -178.5542 1.2104 0.6909 -179.5445 -177.2257 2.0259 3.0746 -177.6738 -0.0841 -179.7589 179.6232 -0.0516 -179.8636 -0.2612 -2.3779 177.2246 179.7771 -0.4339 0.0062 179.7951 0.3441 -179.6016 -179.9908 0.0635 179.6794 -0.3756 -0.089</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.372961"
                                 y3="-2.470628"
                                 z3="1.081442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.71512"
                                 y3="1.023112"
                                 z3="-0.508125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.683242"
                                 y3="-0.485744"
                                 z3="-1.47032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.448487"
                                 y3="-0.342982"
                                 z3="-0.145793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.633963"
                                 y3="1.775326"
                                 z3="-0.262136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.434611"
                                 y3="-0.347426"
                                 z3="0.94906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.005981"
                                 y3="1.00528"
                                 z3="1.535428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.104131"
                                 y3="1.652549"
                                 z3="0.702611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.248412"
                                 y3="0.719148"
                                 z3="0.428911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.073435"
                                 y3="-0.683024"
                                 z3="0.49837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.219085"
                                 y3="-1.291691"
                                 z3="0.848696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.099566"
                                 y3="-0.162585"
                                 z3="-0.395846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.492769"
                                 y3="1.246871"
                                 z3="0.088351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.15867"
                                 y3="-1.537109"
                                 z3="0.225068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.558539"
                                 y3="0.366152"
                                 z3="-0.185979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.407182"
                                 y3="-1.029551"
                                 z3="-0.119123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.458538"
                                 y3="0.583832"
                                 z3="-0.275878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.889463"
                                 y3="0.232179"
                                 z3="-0.8245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.817224"
                                 y3="0.148829"
                                 z3="-0.066038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.175537"
                                 y3="-0.838827"
                                 z3="1.640249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.656522"
                                 y3="0.85155"
                                 z3="2.577748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.875117"
                                 y3="1.693067"
                                 z3="1.604136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.461756"
                                 y3="2.571813"
                                 z3="1.214188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.303412"
                                 y3="2.009767"
                                 z3="-0.271992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.663243"
                                 y3="2.31919"
                                 z3="0.023257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.003287"
                                 y3="-2.620823"
                                 z3="0.287057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.230492"
                                 y3="-1.702582"
                                 z3="-0.33027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.631021"
                                 y3="1.012868"
                                 z3="-1.041464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.702733"
                                 y3="-0.387487"
                                 z3="-1.706423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.188953"
                                 y3="-0.364582"
                                 z3="0.041738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.139005"
                                 y3="0.436474"
                                 z3="-1.071831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.879679"
                                 y3="0.995895"
                                 z3="0.624387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.361976"
                                 y3="-0.727361"
                                 z3="0.302924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                        </bondArray>
                        <formula concise="C14H14O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.14679999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H14O5/c1-18-9-4-6-10-8(7-9)3-5-11(12(10)15)13(16)14(17)19-2/h4,6-7,11H,3,5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,8,16,7,14,13,9,15,10,6,11,12,17,1,3,5,2,4/CRV:4.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.1,16.1,17.1/rA:33O1OO1OO1CCCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s9;s1s6s10;s3s6;s9;s10;s2s13;s14s15;s4s5s12;s2;s4;s6;s7;s7;s8;s8;s13;s14;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 6.373501 0.000000 3.488279 6.643907 0.000000 4.758455 9.271957 3.069419 0.000000 5.519734 8.386508 3.221406 2.272491 0.000000 2.377522 6.466912 2.436052 3.206583 3.287890 0.000000 3.562128 6.075148 3.422916 4.061424 3.275744 1.535371 0.000000 4.167939 4.808668 3.533925 5.042645 3.862533 2.535422 1.531303 0.000000 3.637213 3.603955 3.695056 5.823492 5.042880 2.933726 2.527556 1.501842 0.000000 2.372248 4.145576 3.393218 5.569757 5.364835 2.570222 2.872252 2.536960 1.414754 0.000000 1.211504 5.616552 2.858521 4.447122 4.722492 1.542470 2.523268 2.965528 2.524528 1.470990 0.000000 3.238921 6.917979 1.196767 2.369071 2.475430 1.511656 2.507919 3.059019 3.559021 3.337426 2.521899 0.000000 4.797753 2.311860 4.782309 7.124850 6.159460 4.325149 3.793896 2.499496 1.393878 2.430457 3.791645 4.828100 0.000000 2.830899 3.691577 4.328972 6.724433 6.690605 3.853723 4.265654 3.824016 2.441478 1.407796 2.470397 4.517458 2.807287 0.000000 5.011025 1.368596 5.463655 8.038467 7.329642 5.170015 4.920017 3.791747 2.416481 2.782956 4.253168 5.686630 1.409535 2.398123 0.000000 4.219898 2.464843 5.294703 7.885659 7.580601 5.004924 5.133623 4.333480 2.831709 2.438802 3.762340 5.581441 2.461969 1.390994 1.405477 0.000000 4.548937 8.188748 2.392146 1.362316 1.204417 2.542439 3.077902 3.846064 4.761346 4.768979 3.908492 1.555100 5.999195 6.025144 7.021028 7.054480 0.000000 7.082071 1.450776 7.634026 10.376158 9.664016 7.558010 7.328990 6.149763 4.831928 5.077569 6.514301 8.010254 3.660659 4.260374 2.420509 2.872497 9.370687 0.000000 6.149656 10.577811 4.411859 1.456599 2.729574 4.525924 5.142593 6.157470 7.105874 6.963599 5.852435 3.745228 8.383646 8.157329 9.379048 9.299520 2.407625 11.731527 0.000000 2.494859 7.454092 3.169016 2.932935 3.546811 1.126139 2.186225 3.504712 3.951968 3.447315 2.158552 2.146802 5.343370 4.612557 6.137321 5.856494 2.709537 8.500957 4.141107 0.000000 3.654614 6.197305 4.385130 4.819085 4.217044 2.166931 1.110039 2.176311 2.874683 3.109901 2.788271 3.457327 4.033784 4.377911 5.063649 5.227365 4.008260 7.403299 5.840913 2.458391 0.000000 4.457133 6.952820 3.773104 3.718868 2.565790 2.187872 1.110481 2.175273 3.476508 3.944932 3.495985 2.737471 4.644903 5.348580 5.872804 6.187484 2.696679 8.265662 4.551303 2.549910 1.772299 0.000000 5.112786 4.843134 4.599593 5.869929 4.425928 3.491197 2.170593 1.111149 2.160522 3.388290 3.940024 4.077930 2.673573 4.554241 4.051601 4.839739 4.641236 6.252211 6.850943 4.332356 2.463564 2.526901 0.000000 4.680872 5.120050 3.093137 4.767914 3.338807 2.885643 2.183887 1.115144 2.136614 3.120944 3.487503 2.821457 2.920699 4.346176 4.198039 4.798888 3.462387 6.466590 5.823026 3.908453 3.096316 2.467876 1.763550 0.000000 5.768938 2.484428 5.384270 7.595554 6.327088 4.975978 4.180458 2.730382 2.174037 3.430235 4.693360 5.386948 1.087735 3.894402 2.158632 3.433334 6.370020 3.934819 8.754242 6.000127 4.438494 4.846434 2.515687 2.997325 0.000000 2.510012 4.611357 4.608409 6.855750 7.169821 4.174413 4.874705 4.694804 3.427151 2.159709 2.649711 4.831428 3.903605 1.096550 3.400675 2.160567 6.357534 4.947478 8.303977 4.740170 4.937532 5.948644 5.495394 5.203437 4.990878 0.000000 4.875921 2.774149 6.144319 8.786764 8.599427 5.963768 6.183364 5.417620 3.915857 3.419525 4.621421 6.515023 3.448797 2.151332 2.179909 1.084155 8.021959 2.596103 10.220281 6.757679 6.234025 7.249194 5.904166 5.860138 4.330808 2.486906 0.000000 8.105383 1.988777 8.459121 11.198038 10.322722 8.418254 8.060039 6.786110 5.587553 6.011148 7.470452 8.832987 4.296088 5.301736 3.254265 3.926236 10.127655 1.098388 12.516262 9.390198 8.138366 8.933994 6.751156 7.047855 4.310843 6.031965 3.693509 0.000000 7.001837 2.097877 7.390401 10.270580 9.692142 7.615437 7.579990 6.427249 5.062141 5.136035 6.512614 7.914800 4.024451 4.196745 2.734463 2.863795 9.323026 1.093911 11.648515 8.571526 7.767204 8.527152 6.689938 6.624062 4.422261 4.758955 2.406401 1.806899 0.000000 6.969586 2.097672 8.017010 10.639115 10.057894 7.677386 7.474939 6.444426 5.072802 5.145721 6.524850 8.302519 4.032460 4.201382 2.739508 2.864666 9.699199 1.093703 12.017633 8.529058 7.400733 8.467835 6.542006 6.920026 4.430982 4.761366 2.400876 1.807241 1.814663 0.000000 6.806988 10.884573 4.567615 2.079170 2.953535 5.179751 5.785264 6.603350 7.543611 7.465795 6.459135 4.139190 8.747016 8.627189 9.738174 9.704976 2.800028 12.032745 1.094487 4.968989 6.599192 5.188503 7.304492 6.096650 9.067712 8.802872 10.613762 12.783064 11.887320 12.404043 0.000000 6.523007 10.655191 4.918652 2.105725 2.537061 4.654949 4.958126 6.020240 7.136139 7.154051 6.109475 4.083161 8.393343 8.437453 9.493852 9.534203 2.615759 11.882560 1.094581 4.256624 5.578335 4.181205 6.560883 5.738134 8.665678 8.679608 10.507555 12.621132 11.895322 12.159040 1.804815 0.000000 6.285966 11.243843 5.009324 2.002632 3.744969 4.984051 5.762620 6.901758 7.747662 7.438111 6.192854 4.356075 9.074698 8.559390 9.992568 9.782939 3.237930 12.340566 1.095717 4.396264 6.341923 5.261514 7.634021 6.672975 9.529652 8.576892 10.656095 13.177775 12.235612 12.558887 1.814987 1.818120 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0233031 0.1772736 0.1649583</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-10.03962 -10.01446 -9.98219 -9.97609 -9.95908 -9.95787 -9.92578 -9.92488 -9.91682 -9.91397 -9.91234 -9.91028 -9.90833 -9.90446 -1.05205 -1.01336 -0.99654 -0.97598 -0.97014 -0.80319 -0.76426 -0.71346 -0.70837 -0.69120 -0.66480 -0.64793 -0.60075 -0.58131 -0.56031 -0.53885 -0.51659 -0.49439 -0.48189 -0.46753 -0.45873 -0.44575 -0.43470 -0.43288 -0.42448 -0.41389 -0.41102 -0.40470 -0.39324 -0.38857 -0.38583 -0.37623 -0.37488 -0.36548 -0.36026 -0.35441 -0.34726 -0.33807 -0.32956 -0.32206 -0.30882 -0.30604 -0.28857 -0.28260 -0.27659 -0.27284 -0.23235 -0.21789 -0.20523 -0.19595</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="149">-0.08355 -0.08079 -0.05331 -0.04414 0.00776 0.04090 0.04253 0.08277 0.08500 0.09385 0.09462 0.09894 0.10710 0.12045 0.13659 0.14121 0.14478 0.15018 0.15252 0.15655 0.15971 0.16756 0.16862 0.17238 0.18290 0.18809 0.19211 0.20348 0.21129 0.21632 0.21691 0.21981 0.23048 0.23483 0.24217 0.24571 0.26013 0.26697 0.27771 0.28366 0.28624 0.28782 0.30105 0.31689 0.32018 0.32922 0.33240 0.33543 0.35521 0.35986 0.36246 0.36488 0.37201 0.38086 0.38968 0.39619 0.40644 0.41038 0.42622 0.43222 0.43373 0.44536 0.44876 0.45811 0.46791 0.47602 0.48582 0.50939 0.51687 0.53379 0.54100 0.54670 0.55578 0.57436 0.58193 0.62130 0.62751 0.63461 0.65400 0.66033 0.68989 0.69221 0.70807 0.72483 0.74526 0.75843 0.76601 0.77252 0.78532 0.79118 0.82060 0.82502 0.83945 0.84846 0.85402 0.86592 0.88306 0.91189 0.92080 0.94590 0.95103 0.98709 1.00019 1.00544 1.00953 1.03109 1.05018 1.05270 1.06675 1.07197 1.07840 1.08887 1.10964 1.12225 1.14417 1.15768 1.16746 1.20653 1.23306 1.26355 1.27036 1.34267 1.36688 1.44729 1.46455 1.63878 1.65157 1.72056 1.75952 1.79310 22.29327 22.43178 22.49144 22.50976 22.52198 22.54077 22.57045 22.60084 22.61071 22.66880 22.67863 22.71381 22.74507 22.80534 41.47932 41.51087 41.53232 41.55348 41.57836</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="218">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                     <array dataType="xsd:integer" dictRef="cc:serial" size="218">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="218">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   O  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  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                     <matrix cols="1"
                             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">1.4500 1.6556 1.3695</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5921</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-66.2211 -120.0350 -112.0257</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.6865 -8.4734 4.3639</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">33.2062 -20.6078 -12.5984 -4.6865 -8.4734 4.3639</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-13.0825 -0.2086 -32.8756 25.0729 -44.7601 -34.7201 -7.2625 3.3552 -19.8085 1.4273</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4808.7661 -1023.9302 -487.5693 -21.2022 -73.5100 61.6823 69.1384 84.1812 27.8114 -1381.8152 -1198.4354 -257.1482 11.2795 29.2852 6.0274</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="-0.498878"
                                 y3="-2.520067"
                                 z3="0.374118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.884543"
                                 y3="1.032984"
                                 z3="-0.171798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.560346"
                                 y3="0.185007"
                                 z3="-1.784029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.2601"
                                 y3="0.065202"
                                 z3="0.565305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.382052"
                                 y3="0.617971"
                                 z3="-1.697894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.508653"
                                 y3="-0.326666"
                                 z3="0.620911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.076849"
                                 y3="0.993114"
                                 z3="1.341355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.077606"
                                 y3="1.689737"
                                 z3="0.593814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.250495"
                                 y3="0.751426"
                                 z3="0.354982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.042602"
                                 y3="-0.662073"
                                 z3="0.258855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.30227"
                                 y3="-1.26773"
                                 z3="0.405069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.178686"
                                 y3="0.029878"
                                 z3="-0.705623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.551969"
                                 y3="1.262828"
                                 z3="0.209632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.151007"
                                 y3="-1.514775"
                                 z3="0.010112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.647269"
                                 y3="0.399677"
                                 z3="-0.043501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.448769"
                                 y3="-1.004905"
                                 z3="-0.146043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.716553"
                                 y3="0.273485"
                                 z3="-0.702437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.062061"
                                 y3="0.1993"
                                 z3="-0.445132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.730353"
                                 y3="0.260264"
                                 z3="0.67163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.243351"
                                 y3="-0.859382"
                                 z3="1.246845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.754648"
                                 y3="0.723662"
                                 z3="2.365069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.945837"
                                 y3="1.669742"
                                 z3="1.440379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.413292"
                                 y3="2.576158"
                                 z3="1.162958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.282559"
                                 y3="2.063671"
                                 z3="-0.385675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.74669"
                                 y3="2.337737"
                                 z3="0.284927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.959895"
                                 y3="-2.590697"
                                 z3="-0.06212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.2833"
                                 y3="-1.683581"
                                 z3="-0.343297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.901456"
                                 y3="0.906369"
                                 z3="-0.509048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.953693"
                                 y3="-0.342076"
                                 z3="-1.403989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.240703"
                                 y3="-0.521728"
                                 z3="0.375056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.250163"
                                 y3="-0.438257"
                                 z3="-0.004747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.993364"
                                 y3="1.295944"
                                 z3="0.398986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.966389"
                                 y3="0.049279"
                                 z3="1.723231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                        </bondArray>
                        <formula concise="C14H14O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.14679999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H14O5/c1-18-9-4-6-10-8(7-9)3-5-11(12(10)15)13(16)14(17)19-2/h4,6-7,11H,3,5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,8,16,7,14,13,9,15,10,6,11,12,17,1,3,5,2,4/CRV:4.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.1,16.1,17.1/rA:33O1OO1OO1CCCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s9;s1s6s10;s3s6;s9;s10;s2s13;s14s15;s4s5s12;s2;s4;s6;s7;s7;s8;s8;s13;s14;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 6.473285 0.000000 3.619632 6.697384 0.000000 4.568036 9.225206 3.580837 0.000000 5.405511 9.400584 2.856029 2.332915 0.000000 2.427253 6.584071 2.459312 2.779769 3.811248 0.000000 3.689449 6.150562 3.264174 3.405343 4.505789 1.564389 0.000000 4.254768 4.911632 3.255953 4.632021 5.127295 2.565703 1.541710 0.000000 3.709897 3.682809 3.577292 5.557139 5.996473 2.974205 2.539266 1.520899 0.000000 2.416938 4.221279 3.415590 5.361109 5.907135 2.598554 2.898883 2.564064 1.431936 0.000000 1.268054 5.703428 2.912962 4.179330 4.962150 1.545169 2.566713 2.987731 2.547661 1.482187 0.000000 3.238798 7.154048 1.252744 2.439014 2.487020 1.528320 2.516344 3.087802 3.661256 3.433032 2.537393 0.000000 4.862615 2.374704 4.695478 6.925684 7.220467 4.379988 3.810757 2.540142 1.405879 2.446601 3.819503 4.973626 0.000000 2.857447 3.741175 4.458962 6.626225 7.081436 3.895868 4.298926 3.861165 2.462829 1.420400 2.497116 4.652362 2.813478 0.000000 5.088207 1.395845 5.494977 7.937822 8.200894 5.249053 4.958557 3.848756 2.455004 2.828962 4.310490 5.875110 1.417317 2.430392 0.000000 4.260306 2.493010 5.402789 7.815230 8.146393 5.062041 5.165816 4.378724 2.857995 2.463964 3.800408 5.749101 2.464421 1.403047 1.422241 0.000000 4.395035 8.650854 2.413897 1.394989 1.245991 2.643152 3.415112 4.252256 5.100796 4.944583 3.906308 1.557045 6.411321 6.175262 7.394322 7.299706 0.000000 7.149270 1.468431 7.739118 10.372366 10.527307 7.663472 7.401738 6.254160 4.908788 5.141258 6.586329 8.246604 3.725662 4.294374 2.456151 2.892898 9.782280 0.000000 5.931870 10.676352 4.839926 1.486942 2.749639 4.262606 4.758224 5.981792 7.005265 6.847919 5.645343 3.816312 8.355563 8.105813 9.405884 9.301910 2.437955 11.845333 0.000000 2.561779 7.510025 3.277719 2.320911 3.927862 1.102434 2.191209 3.508746 3.949314 3.436938 2.154792 2.146415 5.345529 4.611879 6.160327 5.861873 2.693216 8.541866 3.707244 0.000000 3.814588 6.191272 4.260787 3.995111 5.447650 2.171129 1.106529 2.182497 2.839334 3.096209 2.830528 3.455195 3.983758 4.358814 5.028226 5.192528 4.287789 7.391868 5.276373 2.443909 0.000000 4.559068 7.046891 3.570693 2.948918 4.109759 2.201887 1.105791 2.193490 3.498275 3.970407 3.521636 2.710849 4.680874 5.382467 5.924340 6.226737 3.110728 8.357260 4.110981 2.553906 1.780182 0.000000 5.236968 4.914778 4.277567 5.338791 5.917288 3.523362 2.181371 1.105601 2.164112 3.420464 3.982700 4.085767 2.684698 4.591780 4.080591 4.873563 5.083072 6.335929 6.584007 4.343700 2.498179 2.542449 0.000000 4.651315 5.273234 2.667867 4.551822 4.540684 2.868839 2.181656 1.108577 2.149607 3.098572 3.424018 2.798925 3.005044 4.345592 4.281297 4.836982 3.885540 6.613140 5.835121 3.879957 3.095979 2.501230 1.773447 0.000000 5.842939 2.545858 5.240742 7.371441 7.596587 5.031886 4.188497 2.763933 2.181718 3.450139 4.723345 5.528719 1.094996 3.907968 2.162171 3.442660 6.856350 4.012180 8.736458 6.003946 4.380822 4.878637 2.504502 3.114670 0.000000 2.498171 4.657967 4.802249 6.792333 7.293256 4.197998 4.902576 4.721797 3.441948 2.159639 2.661935 4.940583 3.908204 1.095147 3.433645 2.176816 6.390274 4.975796 8.234456 4.730552 4.923918 5.971900 5.530749 5.176526 5.002894 0.000000 4.907506 2.787585 6.302025 8.767752 9.067546 6.026411 6.223660 5.472231 3.951551 3.450824 4.664808 6.695109 3.461872 2.167964 2.198721 1.093595 8.243587 2.592220 10.250944 6.767941 6.205722 7.295781 5.949045 5.906840 4.350498 2.510006 0.000000 8.202768 2.048831 8.587668 11.244649 11.349629 8.574796 8.190536 6.956645 5.718734 6.113580 7.579973 9.124466 4.422850 5.357074 3.326140 3.963053 10.638612 1.099371 12.703309 9.477792 8.179845 9.091623 6.905076 7.277681 4.465568 6.070276 3.686470 0.000000 7.038536 2.133581 7.542084 10.409879 10.384397 7.732210 7.664736 6.530535 5.139047 5.194831 6.577736 8.170781 4.092825 4.223190 2.778618 2.880350 9.715182 1.106453 11.882253 8.630531 7.768104 8.633680 6.767670 6.761318 4.507628 4.775702 2.390589 1.804935 0.000000 7.029603 2.134326 8.125115 10.518914 10.882966 7.755708 7.534922 6.551503 5.150098 5.201294 6.585432 8.506366 4.101069 4.224328 2.783896 2.880954 10.046905 1.106572 12.000235 8.535409 7.378759 8.541481 6.646533 7.058041 4.515838 4.774628 2.386914 1.804909 1.810980 0.000000 6.128193 11.232726 5.054571 2.130441 2.733533 4.783912 5.533894 6.702782 7.602934 7.300958 6.019419 4.157800 8.967562 8.469874 9.932915 9.716498 2.722595 12.336583 1.102551 4.218811 6.096455 5.005923 7.406205 6.482056 9.419841 8.487717 10.612223 13.229793 12.284186 12.496917 0.000000 6.689688 10.896045 5.064719 2.132274 2.729996 4.774385 5.015166 6.086847 7.264429 7.304675 6.241875 4.168315 8.547495 8.624508 9.692311 9.733697 2.728080 12.134597 1.102789 4.407595 5.624690 4.196034 6.577830 5.815358 8.802664 8.864137 10.725594 12.932621 12.192867 12.368383 1.798999 0.000000 6.189937 11.059002 5.633161 2.062151 3.812824 4.607370 4.994422 6.363691 7.378924 7.195580 5.962743 4.499600 8.736481 8.442343 9.780928 9.656640 3.316006 12.223253 1.098222 3.861815 5.294241 4.344046 6.884719 6.388363 9.122692 8.543004 10.598559 13.088129 12.329681 12.294581 1.817726 1.818936 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0614593 0.1663286 0.1597546</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= 208 208 210 210 210 MxSgAt= 33 MxSgA2= 33.</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 10153 NPrTT= 52444 LenC2= 8707 LenP2D= 28491.</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= 218 RedAO= T EigKep= 4.75D-04 NBF= 218</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218</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= 209 209 209 209 209 MxSgAt= 33 MxSgA2= 33.</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">-916.462017679179</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.319838997806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.142178681373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.728546464669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.408707466862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.731740589702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003194125034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.779856683658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048116093956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.827036371680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047179688021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.828628392580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001592020901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.828820362239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000191969659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.828851262492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030900253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.828854709238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003446746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.829018905008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000164195770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.829019023564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000118556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.829019138393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000114830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.829019265321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000126928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.829019291309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.829019292616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.829019292702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.829019292750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.829019292749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</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">-916.829019293</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.137322135963e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.953008067893e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.717888404687e+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=290339680.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      163804 IEndB=      163804 NGot=   939524096 MDV=   654436037</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   654436037 LenY=   654388072</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=  23871 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">5.70478256e-01 6.51372956e-01 5.38799138e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">8 8 8 8 8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006868180 -0.080265187 0.013473041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008554403 0.008746561 -0.002416994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033064562 -0.024161627 -0.074744496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004237087 -0.019428191 -0.000199225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006365932 0.073304433 -0.001912659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001186572 -0.011047492 0.011617077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006350042 0.013033332 0.010298704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005879565 0.012980208 -0.002446565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001624955 0.008188084 0.000445738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000502028 -0.004805385 -0.000187586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001601309 0.067179416 -0.008473189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038569992 0.027451894 0.065580523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002250217 -0.007644703 0.000628289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001218948 -0.010683346 0.001263654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005219664 0.011606484 0.001134017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002787402 -0.003563375 -0.000835180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018280673 -0.057228276 0.000310467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003451319 0.012914180 -0.001219248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007492718 -0.005715931 0.002255914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005680356 0.004309111 -0.008171746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000543910 -0.001712844 -0.002413262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002664743 -0.001350203 -0.000522084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000110462 -0.003287679 -0.001155513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001027331 -0.001661406 0.002777406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001316867 0.003787940 0.000053880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001343342 0.001180225 0.000220431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005130033 -0.003552654 -0.001488012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006228659 -0.004980763 -0.001614778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001992396 -0.006254479 -0.005418492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004710678 -0.006252433 0.003891325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005183791 0.002784556 -0.003159475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002705601 0.004419195 0.002400096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006740563 0.001710355 0.000027941</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.080265187</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.019258944</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-916.849220600949</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.849237627558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017026609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.849237656866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.849237671556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.849237753798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000082242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.849237756140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.849237756372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.849237756417</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">-916.849237756413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-916.849237756</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.125912660913e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.911324698244e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.697815999031e+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=290339680.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      163804 IEndB=      163804 NGot=   939524096 MDV=   654436037</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   654436037 LenY=   654388072</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=  23871 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="218">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="218">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="218">-18.831865 -18.809002 -18.786928 -18.784227 -18.750226 -10.046492 -10.018866 -9.987725 -9.982215 -9.967119 -9.962282 -9.932766 -9.927878 -9.923165 -9.918171 -9.917819 -9.916053 -9.913878 -9.911232 -1.031878 -0.984867 -0.983063 -0.952393 -0.944473 -0.797975 -0.758784 -0.711083 -0.704308 -0.685191 -0.663286 -0.646337 -0.602520 -0.580908 -0.560696 -0.539682 -0.511030 -0.495315 -0.480640 -0.467596 -0.455524 -0.444582 -0.432435 -0.425761 -0.423270 -0.412868 -0.406349 -0.397349 -0.393408 -0.389835 -0.380889 -0.378866 -0.365251 -0.364301 -0.355741 -0.350877 -0.337322 -0.332363 -0.331971 -0.321778 -0.308987 -0.306087 -0.289275 -0.279699 -0.279059 -0.255190 -0.233655 -0.224472 -0.207824 -0.200287 -0.129366 -0.092352 -0.047508 -0.015120 0.000074 0.022960 0.031800 0.075370 0.081507 0.087901 0.094037 0.096492 0.104853 0.118268 0.133976 0.138505 0.143498 0.147617 0.149814 0.155397 0.157997 0.158706 0.159507 0.167659 0.169187 0.176110 0.184267 0.190974 0.206318 0.208686 0.212942 0.220579 0.221137 0.223310 0.231021 0.239918 0.251139 0.266547 0.267990 0.277415 0.280871 0.290088 0.295221 0.300398 0.311757 0.317897 0.323160 0.333698 0.346522 0.354377 0.356668 0.364459 0.371207 0.375419 0.379054 0.389659 0.398754 0.406124 0.419959 0.424561 0.428161 0.432662 0.440915 0.447343 0.456864 0.467428 0.476574 0.492349 0.494341 0.509795 0.516982 0.537643 0.546831 0.555359 0.572996 0.602676 0.604799 0.614896 0.647652 0.668799 0.686081 0.707970 0.709501 0.723129 0.737242 0.749532 0.763591 0.776255 0.786064 0.790882 0.812215 0.817874 0.828242 0.831513 0.860721 0.864436 0.890571 0.896199 0.921781 0.930086 0.953455 0.989432 0.997818 1.006239 1.020460 1.030699 1.035936 1.039764 1.049832 1.065157 1.074965 1.082944 1.100246 1.119569 1.146411 1.161349 1.166911 1.180883 1.226011 1.228017 1.268041 1.361844 1.388779 1.445187 1.473628 1.630821 1.659251 1.715046 1.754152 1.784216 22.278750 22.389118 22.483272 22.500835 22.512051 22.544270 22.565598 22.592766 22.606494 22.668644 22.672806 22.701526 22.731335 22.785905 41.477654 41.514797 41.527026 41.542742 41.577371</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="218">29.115924 29.116322 29.116209 29.116749 29.116912 15.955848 15.955011 15.954998 15.956701 15.958373 15.958224 15.954346 15.954378 15.957696 15.953966 15.954016 15.952396 15.956182 15.952891 2.491013 2.546353 2.665797 2.844225 2.627790 1.524447 1.487994 1.617994 1.673783 1.676201 1.625497 1.634746 1.728843 1.462572 1.661155 1.509051 1.829415 1.514132 1.605190 1.325831 1.333233 1.379745 1.721901 1.233436 1.601514 1.374138 1.338411 1.795714 1.505437 1.371309 1.365467 1.882483 1.511647 1.339904 1.931915 1.293863 1.778489 1.850313 1.554710 1.668031 1.740291 1.622216 1.920595 1.790496 2.194221 2.500761 1.223010 2.321187 1.798630 2.343395 2.228617 1.893588 1.418909 2.285512 1.910301 2.080484 1.941322 1.257008 1.197567 1.374293 1.255642 1.627723 1.271695 1.346057 2.354765 1.264078 1.362947 1.349741 1.546026 1.460165 1.561930 1.203808 1.385218 1.360456 1.606702 1.537882 1.799355 1.941199 1.266315 1.771536 1.393017 1.258244 1.408027 1.765015 1.364491 1.552810 1.434194 1.604959 1.507940 1.722879 1.743339 1.610671 1.777815 1.537168 1.662322 1.827039 1.780787 1.516576 2.061452 1.685936 2.187762 2.075023 2.283425 1.828377 1.794534 1.937484 1.976932 2.066648 1.906847 1.997019 2.324457 1.978498 2.115172 1.906578 1.876020 2.344217 2.138367 2.290150 2.148464 1.922946 2.794068 2.421873 2.034362 2.187164 1.904898 2.584860 2.777743 2.964053 2.186576 2.238704 2.479896 2.457648 2.643494 2.543227 2.512043 2.423172 2.462403 2.580107 2.608737 2.687210 2.647649 2.697186 2.627657 2.670512 2.760424 2.535737 2.692766 2.695652 2.923920 2.682004 2.797696 2.769702 2.985718 2.835962 2.856134 2.622561 2.529839 2.794551 2.862515 2.745170 2.754889 2.766055 2.943945 2.775233 2.819862 2.872087 2.894031 3.028960 2.910529 2.786305 2.879150 2.900373 3.025511 2.943020 3.043570 5.069850 5.137045 5.323698 5.313046 5.340244 57.414236 57.412246 57.392525 57.391069 57.409102 57.391679 57.403614 57.410250 57.409691 57.389164 57.389576 57.393273 57.399775 57.385227 105.848736 105.843386 105.841923 105.841745 105.840469</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.125912660913D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8411.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-15T05:24:08.000+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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O O O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.167905 -0.249995 -0.104292 -0.232338 -0.191459 -0.324689 -0.488676 -0.567258 0.423756 0.142410 0.060074 0.098408 -0.549363 -0.365519 0.339364 -0.393526 0.114936 -0.538179 -0.505181 0.291089 0.235831 0.246931 0.232834 0.257048 0.269345 0.275030 0.253810 0.247593 0.229485 0.227443 0.246746 0.244561 0.241687</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="64">-10.04649 -10.01887 -9.98772 -9.98221 -9.96712 -9.96228 -9.93277 -9.92788 -9.92316 -9.91817 -9.91782 -9.91605 -9.91388 -9.91123 -1.03188 -0.98487 -0.98306 -0.95239 -0.94447 -0.79797 -0.75878 -0.71108 -0.70431 -0.68519 -0.66329 -0.64634 -0.60252 -0.58091 -0.56070 -0.53968 -0.51103 -0.49531 -0.48064 -0.46760 -0.45552 -0.44458 -0.43243 -0.42576 -0.42327 -0.41287 -0.40635 -0.39735 -0.39341 -0.38984 -0.38089 -0.37887 -0.36525 -0.36430 -0.35574 -0.35088 -0.33732 -0.33236 -0.33197 -0.32178 -0.30899 -0.30609 -0.28927 -0.27970 -0.27906 -0.25519 -0.23365 -0.22447 -0.20782 -0.20029</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="149">-0.12937 -0.09235 -0.04751 -0.01512 0.00007 0.02296 0.03180 0.07537 0.08151 0.08790 0.09404 0.09649 0.10485 0.11827 0.13398 0.13851 0.14350 0.14762 0.14981 0.15540 0.15800 0.15871 0.15951 0.16766 0.16919 0.17611 0.18427 0.19097 0.20632 0.20869 0.21294 0.22058 0.22114 0.22331 0.23102 0.23992 0.25114 0.26655 0.26799 0.27742 0.28087 0.29009 0.29522 0.30040 0.31176 0.31790 0.32316 0.33370 0.34652 0.35438 0.35667 0.36446 0.37121 0.37542 0.37905 0.38966 0.39875 0.40612 0.41996 0.42456 0.42816 0.43266 0.44092 0.44734 0.45686 0.46743 0.47657 0.49235 0.49434 0.50980 0.51698 0.53764 0.54683 0.55536 0.57300 0.60268 0.60480 0.61490 0.64765 0.66880 0.68608 0.70797 0.70950 0.72313 0.73724 0.74953 0.76359 0.77626 0.78606 0.79088 0.81222 0.81787 0.82824 0.83151 0.86072 0.86444 0.89057 0.89620 0.92178 0.93009 0.95345 0.98943 0.99782 1.00624 1.02046 1.03070 1.03594 1.03976 1.04983 1.06516 1.07497 1.08294 1.10025 1.11957 1.14641 1.16135 1.16691 1.18088 1.22601 1.22802 1.26804 1.36184 1.38878 1.44519 1.47363 1.63082 1.65925 1.71505 1.75415 1.78422 22.27875 22.38912 22.48327 22.50084 22.51205 22.54427 22.56560 22.59277 22.60649 22.66864 22.67281 22.70153 22.73134 22.78590 41.47765 41.51480 41.52703 41.54274 41.57737</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="218">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="218">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="218">-18.83187 -18.80900 -18.78693 -18.78423 -18.75023 -10.04649 -10.01887 -9.98772 -9.98221 -9.96712 -9.96228 -9.93277 -9.92788 -9.92316 -9.91817 -9.91782 -9.91605 -9.91388 -9.91123 -1.03188 -0.98487 -0.98306 -0.95239 -0.94447 -0.79797 -0.75878 -0.71108 -0.70431 -0.68519 -0.66329 -0.64634 -0.60252 -0.58091 -0.56070 -0.53968 -0.51103 -0.49531 -0.48064 -0.46760 -0.45552 -0.44458 -0.43243 -0.42576 -0.42327 -0.41287 -0.40635 -0.39735 -0.39341 -0.38984 -0.38089 -0.37887 -0.36525 -0.36430 -0.35574 -0.35088 -0.33732 -0.33236 -0.33197 -0.32178 -0.30899 -0.30609 -0.28927 -0.27970 -0.27906 -0.25519 -0.23365 -0.22447 -0.20782 -0.20029 -0.12937 -0.09235 -0.04751 -0.01512 0.00007 0.02296 0.03180 0.07537 0.08151 0.08790 0.09404 0.09649 0.10485 0.11827 0.13398 0.13851 0.14350 0.14762 0.14981 0.15540 0.15800 0.15871 0.15951 0.16766 0.16919 0.17611 0.18427 0.19097 0.20632 0.20869 0.21294 0.22058 0.22114 0.22331 0.23102 0.23992 0.25114 0.26655 0.26799 0.27742 0.28087 0.29009 0.29522 0.30040 0.31176 0.31790 0.32316 0.33370 0.34652 0.35438 0.35667 0.36446 0.37121 0.37542 0.37905 0.38966 0.39875 0.40612 0.41996 0.42456 0.42816 0.43266 0.44092 0.44734 0.45686 0.46743 0.47657 0.49235 0.49434 0.50980 0.51698 0.53764 0.54683 0.55536 0.57300 0.60268 0.60480 0.61490 0.64765 0.66880 0.68608 0.70797 0.70950 0.72313 0.73724 0.74953 0.76359 0.77626 0.78606 0.79088 0.81222 0.81787 0.82824 0.83151 0.86072 0.86444 0.89057 0.89620 0.92178 0.93009 0.95345 0.98943 0.99782 1.00624 1.02046 1.03070 1.03594 1.03976 1.04983 1.06516 1.07497 1.08294 1.10025 1.11957 1.14641 1.16135 1.16691 1.18088 1.22601 1.22802 1.26804 1.36184 1.38878 1.44519 1.47363 1.63082 1.65925 1.71505 1.75415 1.78422 22.27875 22.38912 22.48327 22.50084 22.51205 22.54427 22.56560 22.59277 22.60649 22.66864 22.67281 22.70153 22.73134 22.78590 41.47765 41.51480 41.52703 41.54274 41.57737</array>
                        <matrix cols="218"
                                dataType="xsd:double"
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O O O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.208320 -0.258361 -0.132849 -0.264207 -0.189955 -0.305300 -0.475555 -0.572817 0.423726 0.148339 0.054451 0.106266 -0.543104 -0.356178 0.332948 -0.375206 0.156389 -0.535397 -0.498582 0.301938 0.236360 0.233419 0.232357 0.260835 0.261364 0.277616 0.248167 0.249257 0.228584 0.226027 0.251902 0.247104 0.238783</array>
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                            size="3">7.01672427e-01 7.70558767e-01 1.54079594e+00</array>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">4.7280</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.7326 -17.6518 5.3852</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">32.1891 -13.8474 -18.3417 -7.7326 -17.6518 5.3852</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">39.4413 15.7826 19.2666 3.7405 -43.7932 39.4940 17.2572 -9.8913 -4.0997 -9.0313</array>
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               </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">-916.8492378</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.584E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.346E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">23.9318228,-10.2952262,-13.6365966,-5.7489851,-13.1236596,4.0037993</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H14O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.7016724 0.7705588 1.5407959</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.49887839"
                        y3="-2.52006677"
                        z3="0.37411758">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000002686 0.000001239 -0.000004557</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000013750 -0.000008033 -0.000010856</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000000315 0.000021892 0.000017752</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000011054 -0.000016348 -0.000017796</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000004073 0.000004557 -0.000002445</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000001831 -0.000000537 -0.000001315</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000001918 0.000009871 0.000000644</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000001553 -0.000026631 0.000007889</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000005735 0.000003607 0.000002908</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000003921 -0.000001700 -0.000007590</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000001401 0.000000470 0.000003517</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000004461 0.000007539 -0.000003697</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000001744 -0.000002809 0.000002826</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000002935 -0.000017208 0.000018818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001044 0.000003555 -0.000003536</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000003575 -0.000002509 0.000013361</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000004603 0.000003251 -0.000000359</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000968 0.000009972 0.000001977</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002308 0.000005690 0.000001125</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001703 0.000002920 -0.000006399</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000643 -0.000001396 -0.000008496</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000464 0.000003487 -0.000008158</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000002381 -0.000000037 0.000009336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002365 0.000000686 0.000004029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000151 0.000002046 -0.000006123</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000961 -0.000002543 -0.000001965</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000925 0.000004194 0.000000362</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000869 -0.000005783 0.000000905</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000000983 -0.000001110 -0.000001704</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000000078 0.000000302 0.000004055</array>
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                  </atom>
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                        id="a2"
                        x3="4.88454308"
                        y3="1.03298372"
                        z3="-0.17179764"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.56034591"
                        y3="0.18500746"
                        z3="-1.78402863"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.26010011"
                        y3="0.06520156"
                        z3="0.56530505"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.38205159"
                        y3="0.61797078"
                        z3="-1.69789355"/>
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                        id="a6"
                        x3="-1.50865296"
                        y3="-0.32666631"
                        z3="0.6209107"/>
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                        id="a7"
                        x3="-1.076849"
                        y3="0.99311353"
                        z3="1.34135537"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.07760608"
                        y3="1.68973685"
                        z3="0.59381402"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.25049467"
                        y3="0.7514262"
                        z3="0.35498203"/>
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                        y3="-0.66207301"
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                        y3="1.2628282"
                        z3="0.20963186"/>
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                        y3="-1.5147754"
                        z3="0.01011206"/>
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                        id="a15"
                        x3="3.64726937"
                        y3="0.39967724"
                        z3="-0.04350084"/>
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                        id="a16"
                        x3="3.44876948"
                        y3="-1.00490494"
                        z3="-0.14604294"/>
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                        id="a17"
                        x3="-3.71655296"
                        y3="0.27348495"
                        z3="-0.70243677"/>
                  <atom elementType="C"
                        id="a18"
                        x3="6.06206143"
                        y3="0.19929971"
                        z3="-0.44513173"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.73035289"
                        y3="0.26026362"
                        z3="0.6716299"/>
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                        id="a20"
                        x3="-2.24335109"
                        y3="-0.8593816"
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                        id="a21"
                        x3="-0.75464806"
                        y3="0.72366246"
                        z3="2.36506908"/>
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                        id="a22"
                        x3="-1.94583739"
                        y3="1.66974204"
                        z3="1.44037947"/>
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                        x3="0.4132924"
                        y3="2.57615838"
                        z3="1.16295787"/>
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                        x3="-0.28255866"
                        y3="2.06367129"
                        z3="-0.38567461"/>
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                        y3="2.33773733"
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                        y3="-2.59069666"
                        z3="-0.06212021"/>
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                        x3="4.28329961"
                        y3="-1.68358076"
                        z3="-0.34329711"/>
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                        id="a28"
                        x3="6.90145644"
                        y3="0.90636901"
                        z3="-0.50904802"/>
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                        id="a29"
                        x3="5.95369347"
                        y3="-0.34207638"
                        z3="-1.40398894"/>
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                        id="a30"
                        x3="6.24070307"
                        y3="-0.52172825"
                        z3="0.37505603"/>
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                        id="a31"
                        x3="-6.25016274"
                        y3="-0.43825652"
                        z3="-0.00474694"/>
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                        id="a32"
                        x3="-5.99336398"
                        y3="1.29594437"
                        z3="0.39898562"/>
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                        id="a33"
                        x3="-5.9663889"
                        y3="0.04927909"
                        z3="1.72323107"/>
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               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">248.14679999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H14O5/c1-18-9-4-6-10-8(7-9)3-5-11(12(10)15)13(16)14(17)19-2/h4,6-7,11H,3,5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,8,16,7,14,13,9,15,10,6,11,12,17,1,3,5,2,4/CRV:4.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.1,16.1,17.1/rA:33O1OO1OO1CCCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s9;s1s6s10;s3s6;s9;s10;s2s13;s14s15;s4s5s12;s2;s4;s6;s7;s7;s8;s8;s13;s14;s16;s18;s18;s18;s19;s19;s19;/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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000232892</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H14O5)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
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                        id="a1"
                        x3="-0.49888"
                        y3="-2.52007"
                        z3="0.37412"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.88454"
                        y3="1.03298"
                        z3="-0.1718"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.56035"
                        y3="0.18501"
                        z3="-1.78403"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.2601"
                        y3="0.0652"
                        z3="0.56531"/>
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                        id="a5"
                        x3="-4.38205"
                        y3="0.61797"
                        z3="-1.69789"/>
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                        id="a6"
                        x3="-1.50865"
                        y3="-0.32667"
                        z3="0.62091"/>
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                        id="a7"
                        x3="-1.07685"
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                        z3="1.34136"/>
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                        id="a8"
                        x3="0.07761"
                        y3="1.68974"
                        z3="0.59381"/>
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                        x3="1.2505"
                        y3="0.75143"
                        z3="0.35498"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.0426"
                        y3="-0.66207"
                        z3="0.25886"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.30227"
                        y3="-1.26773"
                        z3="0.40507"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.17869"
                        y3="0.02988"
                        z3="-0.70562"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.55197"
                        y3="1.26283"
                        z3="0.20963"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.15101"
                        y3="-1.51478"
                        z3="0.01011"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.64727"
                        y3="0.39968"
                        z3="-0.0435"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.44877"
                        y3="-1.0049"
                        z3="-0.14604"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.71655"
                        y3="0.27349"
                        z3="-0.70244"/>
                  <atom elementType="C"
                        id="a18"
                        x3="6.06206"
                        y3="0.1993"
                        z3="-0.44513"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.73035"
                        y3="0.26026"
                        z3="0.67163"/>
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                        id="a20"
                        x3="-2.24335"
                        y3="-0.85938"
                        z3="1.24684"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.75465"
                        y3="0.72366"
                        z3="2.36507"/>
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                        id="a22"
                        x3="-1.94584"
                        y3="1.66974"
                        z3="1.44038"/>
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                        id="a23"
                        x3="0.41329"
                        y3="2.57616"
                        z3="1.16296"/>
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                        id="a24"
                        x3="-0.28256"
                        y3="2.06367"
                        z3="-0.38568"/>
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                        id="a25"
                        x3="2.74669"
                        y3="2.33774"
                        z3="0.28493"/>
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                        id="a26"
                        x3="1.9599"
                        y3="-2.5907"
                        z3="-0.06212"/>
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                        id="a27"
                        x3="4.2833"
                        y3="-1.68358"
                        z3="-0.3433"/>
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                        id="a28"
                        x3="6.90146"
                        y3="0.90637"
                        z3="-0.50905"/>
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                        x3="5.95369"
                        y3="-0.34208"
                        z3="-1.40399"/>
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                        id="a30"
                        x3="6.2407"
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                        id="a31"
                        x3="-6.25016"
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                        z3="-0.00475"/>
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                        id="a32"
                        x3="-5.99336"
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                        z3="0.39899"/>
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                        id="a33"
                        x3="-5.96639"
                        y3="0.04928"
                        z3="1.72323"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
               </bondArray>
               <formula concise="C14H14O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">248.14679999999987</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/C14H14O5/c1-18-9-4-6-10-8(7-9)3-5-11(12(10)15)13(16)14(17)19-2/h4,6-7,11H,3,5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,8,16,7,14,13,9,15,10,6,11,12,17,1,3,5,2,4/CRV:4.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.1,16.1,17.1/rA:33O1OO1OO1CCCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s9;s1s6s10;s3s6;s9;s10;s2s13;s14s15;s4s5s12;s2;s4;s6;s7;s7;s8;s8;s13;s14;s16;s18;s18;s18;s19;s19;s19;/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-9886.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=000232892-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">000232892</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 16 16 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">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">0.000027 0.000009 0.027161 0.007340</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.367156e-08</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">1384.0681794425</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">218</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">512</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">218</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">69</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">69</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.498878"
                                 y3="-2.520067"
                                 z3="0.374118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.884543"
                                 y3="1.032984"
                                 z3="-0.171798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.560346"
                                 y3="0.185007"
                                 z3="-1.784029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.2601"
                                 y3="0.065202"
                                 z3="0.565305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.382052"
                                 y3="0.617971"
                                 z3="-1.697894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.508653"
                                 y3="-0.326666"
                                 z3="0.620911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.076849"
                                 y3="0.993114"
                                 z3="1.341355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.077606"
                                 y3="1.689737"
                                 z3="0.593814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.250495"
                                 y3="0.751426"
                                 z3="0.354982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.042602"
                                 y3="-0.662073"
                                 z3="0.258855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.30227"
                                 y3="-1.26773"
                                 z3="0.405069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.178686"
                                 y3="0.029878"
                                 z3="-0.705623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.551969"
                                 y3="1.262828"
                                 z3="0.209632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.151007"
                                 y3="-1.514775"
                                 z3="0.010112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.647269"
                                 y3="0.399677"
                                 z3="-0.043501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.448769"
                                 y3="-1.004905"
                                 z3="-0.146043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.716553"
                                 y3="0.273485"
                                 z3="-0.702437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.062061"
                                 y3="0.1993"
                                 z3="-0.445132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.730353"
                                 y3="0.260264"
                                 z3="0.67163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.243351"
                                 y3="-0.859382"
                                 z3="1.246845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.754648"
                                 y3="0.723662"
                                 z3="2.365069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.945837"
                                 y3="1.669742"
                                 z3="1.440379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.413292"
                                 y3="2.576158"
                                 z3="1.162958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.282559"
                                 y3="2.063671"
                                 z3="-0.385675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.74669"
                                 y3="2.337737"
                                 z3="0.284927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.959895"
                                 y3="-2.590697"
                                 z3="-0.06212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.2833"
                                 y3="-1.683581"
                                 z3="-0.343297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.901456"
                                 y3="0.906369"
                                 z3="-0.509048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.953693"
                                 y3="-0.342076"
                                 z3="-1.403989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.240703"
                                 y3="-0.521728"
                                 z3="0.375056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.250163"
                                 y3="-0.438257"
                                 z3="-0.004747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.993364"
                                 y3="1.295944"
                                 z3="0.398986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.966389"
                                 y3="0.049279"
                                 z3="1.723231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                        </bondArray>
                        <formula concise="C14H14O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.14679999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H14O5/c1-18-9-4-6-10-8(7-9)3-5-11(12(10)15)13(16)14(17)19-2/h4,6-7,11H,3,5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,8,16,7,14,13,9,15,10,6,11,12,17,1,3,5,2,4/CRV:4.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.1,16.1,17.1/rA:33O1OO1OO1CCCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s9;s1s6s10;s3s6;s9;s10;s2s13;s14s15;s4s5s12;s2;s4;s6;s7;s7;s8;s8;s13;s14;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 6.473285 0.000000 3.619632 6.697384 0.000000 4.568037 9.225206 3.580837 0.000000 5.405512 9.400584 2.856029 2.332916 0.000000 2.427254 6.584071 2.459312 2.779769 3.811249 0.000000 3.689450 6.150562 3.264174 3.405343 4.505789 1.564389 0.000000 4.254768 4.911632 3.255954 4.632021 5.127295 2.565703 1.541709 0.000000 3.709897 3.682808 3.577293 5.557139 5.996474 2.974205 2.539267 1.520900 0.000000 2.416938 4.221278 3.415590 5.361109 5.907136 2.598554 2.898883 2.564064 1.431936 0.000000 1.268054 5.703428 2.912962 4.179330 4.962151 1.545170 2.566714 2.987732 2.547661 1.482187 0.000000 3.238798 7.154047 1.252745 2.439014 2.487022 1.528319 2.516344 3.087802 3.661256 3.433032 2.537392 0.000000 4.862614 2.374704 4.695478 6.925684 7.220467 4.379988 3.810756 2.540142 1.405878 2.446601 3.819503 4.973626 0.000000 2.857447 3.741174 4.458962 6.626225 7.081437 3.895868 4.298927 3.861165 2.462828 1.420400 2.497116 4.652362 2.813478 0.000000 5.088207 1.395846 5.494977 7.937821 8.200894 5.249052 4.958557 3.848756 2.455003 2.828961 4.310489 5.875109 1.417317 2.430391 0.000000 4.260305 2.493011 5.402788 7.815229 8.146393 5.062041 5.165816 4.378724 2.857995 2.463963 3.800407 5.749100 2.464420 1.403046 1.422240 0.000000 4.395035 8.650854 2.413897 1.394989 1.245991 2.643152 3.415112 4.252256 5.100797 4.944584 3.906308 1.557045 6.411321 6.175262 7.394322 7.299705 0.000000 7.149269 1.468431 7.739117 10.372366 10.527307 7.663472 7.401737 6.254160 4.908787 5.141258 6.586329 8.246604 3.725661 4.294373 2.456151 2.892898 9.782280 0.000000 5.931870 10.676352 4.839926 1.486943 2.749639 4.262606 4.758224 5.981792 7.005266 6.847920 5.645344 3.816313 8.355563 8.105813 9.405883 9.301910 2.437955 11.845332 0.000000 2.561779 7.510025 3.277719 2.320911 3.927862 1.102434 2.191210 3.508746 3.949314 3.436938 2.154792 2.146415 5.345529 4.611879 6.160327 5.861872 2.693216 8.541865 3.707245 0.000000 3.814588 6.191272 4.260788 3.995111 5.447651 2.171129 1.106530 2.182497 2.839334 3.096208 2.830528 3.455195 3.983758 4.358813 5.028225 5.192527 4.287789 7.391868 5.276373 2.443909 0.000000 4.559068 7.046891 3.570693 2.948918 4.109760 2.201886 1.105790 2.193489 3.498275 3.970407 3.521636 2.710848 4.680873 5.382466 5.924340 6.226736 3.110728 8.357259 4.110981 2.553906 1.780183 0.000000 5.236968 4.914778 4.277567 5.338790 5.917288 3.523361 2.181370 1.105600 2.164112 3.420464 3.982700 4.085766 2.684698 4.591780 4.080591 4.873563 5.083072 6.335929 6.584007 4.343699 2.498179 2.542448 0.000000 4.651315 5.273235 2.667867 4.551821 4.540684 2.868838 2.181656 1.108578 2.149608 3.098572 3.424018 2.798924 3.005044 4.345592 4.281297 4.836982 3.885540 6.613140 5.835120 3.879957 3.095979 2.501229 1.773447 0.000000 5.842938 2.545858 5.240743 7.371440 7.596587 5.031886 4.188496 2.763933 2.181717 3.450139 4.723345 5.528719 1.094995 3.907968 2.162171 3.442660 6.856350 4.012179 8.736458 6.003946 4.380821 4.878637 2.504502 3.114670 0.000000 2.498171 4.657967 4.802249 6.792334 7.293257 4.197999 4.902577 4.721798 3.441948 2.159639 2.661935 4.940583 3.908204 1.095148 3.433644 2.176815 6.390274 4.975796 8.234457 4.730552 4.923918 5.971900 5.530749 5.176527 5.002894 0.000000 4.907506 2.787585 6.302026 8.767752 9.067547 6.026411 6.223660 5.472231 3.951551 3.450824 4.664808 6.695109 3.461873 2.167964 2.198722 1.093596 8.243588 2.592219 10.250944 6.767941 6.205722 7.295781 5.949046 5.906840 4.350498 2.510006 0.000000 8.202767 2.048831 8.587667 11.244649 11.349629 8.574795 8.190535 6.956644 5.718734 6.113580 7.579973 9.124465 4.422850 5.357073 3.326139 3.963053 10.638612 1.099371 12.703309 9.477792 8.179845 9.091622 6.905076 7.277681 4.465567 6.070275 3.686469 0.000000 7.038535 2.133581 7.542084 10.409878 10.384397 7.732210 7.664735 6.530534 5.139046 5.194830 6.577735 8.170780 4.092825 4.223189 2.778618 2.880350 9.715181 1.106453 11.882253 8.630531 7.768104 8.633679 6.767669 6.761318 4.507627 4.775702 2.390589 1.804935 0.000000 7.029603 2.134326 8.125115 10.518914 10.882966 7.755708 7.534922 6.551503 5.150097 5.201293 6.585432 8.506365 4.101069 4.224327 2.783896 2.880955 10.046905 1.106572 12.000235 8.535409 7.378759 8.541481 6.646533 7.058041 4.515838 4.774628 2.386914 1.804909 1.810981 0.000000 6.128193 11.232726 5.054571 2.130442 2.733533 4.783912 5.533895 6.702783 7.602935 7.300959 6.019419 4.157800 8.967562 8.469874 9.932915 9.716498 2.722596 12.336583 1.102552 4.218812 6.096455 5.005924 7.406205 6.482056 9.419842 8.487717 10.612224 13.229793 12.284186 12.496918 0.000000 6.689689 10.896045 5.064720 2.132274 2.729996 4.774384 5.015166 6.086847 7.264429 7.304676 6.241876 4.168315 8.547495 8.624508 9.692311 9.733696 2.728081 12.134597 1.102789 4.407595 5.624690 4.196034 6.577830 5.815358 8.802664 8.864137 10.725594 12.932621 12.192867 12.368383 1.798999 0.000000 6.189937 11.059002 5.633162 2.062151 3.812824 4.607370 4.994422 6.363691 7.378925 7.195580 5.962743 4.499600 8.736481 8.442343 9.780927 9.656640 3.316006 12.223253 1.098222 3.861816 5.294241 4.344047 6.884719 6.388363 9.122692 8.543005 10.598560 13.088129 12.329680 12.294581 1.817726 1.818935 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H14O5</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.435566"
                                 y3="2.575025"
                                 z3="-0.351136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.932027"
                                 y3="-1.008347"
                                 z3="0.150669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.507854"
                                 y3="-0.149438"
                                 z3="1.777065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.208622"
                                 y3="0.009165"
                                 z3="-0.568802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.331555"
                                 y3="-0.5686"
                                 z3="1.688092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.455461"
                                 y3="0.389156"
                                 z3="-0.621974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.030143"
                                 y3="-0.924338"
                                 z3="-1.357604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.12164"
                                 y3="-1.634597"
                                 z3="-0.618825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.29894"
                                 y3="-0.704375"
                                 z3="-0.370254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.097535"
                                 y3="0.708875"
                                 z3="-0.258004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.24467"
                                 y3="1.322239"
                                 z3="-0.396385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.126211"
                                 y3="0.020677"
                                 z3="0.700931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.598176"
                                 y3="-1.223284"
                                 z3="-0.23164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.20997"
                                 y3="1.553675"
                                 z3="-0.000443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.697556"
                                 y3="-0.368026"
                                 z3="0.030438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.505508"
                                 y3="1.036192"
                                 z3="0.148995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.66517"
                                 y3="-0.215902"
                                 z3="0.696109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.113504"
                                 y3="-0.183156"
                                 z3="0.432554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.679817"
                                 y3="-0.178013"
                                 z3="-0.676257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.188154"
                                 y3="0.932242"
                                 z3="-1.241312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.707413"
                                 y3="-0.644792"
                                 z3="-2.378441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.902263"
                                 y3="-1.595855"
                                 z3="-1.463639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.452911"
                                 y3="-2.516039"
                                 z3="-1.198197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.239558"
                                 y3="-2.017945"
                                 z3="0.356636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.787961"
                                 y3="-2.298145"
                                 z3="-0.319222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.023796"
                                 y3="2.629567"
                                 z3="0.084086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.343246"
                                 y3="1.708803"
                                 z3="0.353302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.949721"
                                 y3="-0.894701"
                                 z3="0.487863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.008244"
                                 y3="0.34783"
                                 z3="1.397548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.294865"
                                 y3="0.546283"
                                 z3="-0.379561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.195992"
                                 y3="0.515165"
                                 z3="0.008351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.947346"
                                 y3="-1.215506"
                                 z3="-0.415146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.915602"
                                 y3="0.045917"
                                 z3="-1.725234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                        </bondArray>
                        <formula concise="C14H14O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.14679999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H14O5/c1-18-9-4-6-10-8(7-9)3-5-11(12(10)15)13(16)14(17)19-2/h4,6-7,11H,3,5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,8,16,7,14,13,9,15,10,6,11,12,17,1,3,5,2,4/CRV:4.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.1,16.1,17.1/rA:33O1OO1OO1CCCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s9;s1s6s10;s3s6;s9;s10;s2s13;s14s15;s4s5s12;s2;s4;s6;s7;s7;s8;s8;s13;s14;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0614591 0.1663286 0.1597546</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= 10153 NPrTT= 52444 LenC2= 8707 LenP2D= 28491.</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= 218 RedAO= T EigKep= 4.75D-04 NBF= 218</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218</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= 209 209 209 209 209 MxSgAt= 33 MxSgA2= 33.</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">-916.471993451517</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.503530230919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031536779402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.348537182899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.154993048020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.709869998786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.638667184113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.710012156864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000142158077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.069142303541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.640869853322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-913.550884520432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.518257783109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.305376737851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">8.245507782581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.580439671871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-9.275062934020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-913.283718717552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.296720954319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.634303259954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.350584542402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.699788968069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065485708115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.819492736035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.119703767966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.843548076483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024055340448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.848563460090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005015383607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.849140970078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000577509988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.849190093449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049123372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.849211706451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021613002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.849222156121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010449670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.849231832159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009676038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.849233624610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001792451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.849233808806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000184196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.849233835146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.849233839672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.849233840700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.849233840960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.849233841020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.849233841011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-916.849233841</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">28</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.125912869346e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.911324701305e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.697816001087e+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=290340040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      164164 IEndB=      164164 NGot=   939524096 MDV=   654435677</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   654435677 LenY=   654387712</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=  23871 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=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 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=111111111111111111111111111111111</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= 939523544 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=290185798.</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= 23871 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 5.45D+02 1.77D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 2.00D+02 2.90D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 6.44D-01 7.43D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 3.24D-04 1.99D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">76 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 6.72D-08 2.83D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 6.91D-12 2.91D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 2.14D-15 4.18D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 486 with 102 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 174.45 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">261.698 -7.340 147.461 14.788 0.509 114.202</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">426.039 -49.635 325.877 33.775 -12.127 228.608</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">PT2457.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-15T05:34:40.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-18.83186 -18.80900 -18.78693 -18.78423 -18.75023 -10.04649 -10.01887 -9.98772 -9.98221 -9.96712 -9.96228 -9.93277 -9.92788 -9.92316 -9.91817 -9.91782 -9.91605 -9.91388 -9.91123 -1.03188 -0.98487 -0.98306 -0.95239 -0.94447 -0.79797 -0.75878 -0.71108 -0.70431 -0.68519 -0.66329 -0.64634 -0.60252 -0.58091 -0.56070 -0.53968 -0.51103 -0.49531 -0.48064 -0.46760 -0.45552 -0.44458 -0.43243 -0.42576 -0.42327 -0.41287 -0.40635 -0.39735 -0.39341 -0.38984 -0.38089 -0.37887 -0.36525 -0.36430 -0.35574 -0.35088 -0.33732 -0.33236 -0.33197 -0.32178 -0.30899 -0.30609 -0.28927 -0.27970 -0.27906 -0.25519 -0.23365 -0.22447 -0.20782 -0.20029</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="149">-0.12937 -0.09235 -0.04751 -0.01512 0.00007 0.02296 0.03180 0.07537 0.08151 0.08790 0.09404 0.09649 0.10485 0.11827 0.13398 0.13851 0.14350 0.14762 0.14981 0.15540 0.15800 0.15871 0.15951 0.16766 0.16919 0.17611 0.18427 0.19097 0.20632 0.20869 0.21294 0.22058 0.22114 0.22331 0.23102 0.23992 0.25114 0.26655 0.26799 0.27742 0.28087 0.29009 0.29522 0.30040 0.31176 0.31790 0.32316 0.33370 0.34652 0.35438 0.35667 0.36446 0.37121 0.37542 0.37906 0.38966 0.39876 0.40612 0.41996 0.42456 0.42816 0.43266 0.44092 0.44734 0.45686 0.46743 0.47658 0.49235 0.49434 0.50980 0.51698 0.53764 0.54683 0.55536 0.57300 0.60268 0.60480 0.61490 0.64765 0.66880 0.68608 0.70797 0.70950 0.72313 0.73724 0.74953 0.76359 0.77626 0.78607 0.79088 0.81222 0.81787 0.82824 0.83151 0.86072 0.86444 0.89057 0.89620 0.92178 0.93009 0.95346 0.98943 0.99782 1.00624 1.02046 1.03070 1.03594 1.03976 1.04983 1.06516 1.07497 1.08294 1.10025 1.11957 1.14641 1.16135 1.16691 1.18088 1.22601 1.22802 1.26804 1.36185 1.38878 1.44519 1.47363 1.63082 1.65925 1.71505 1.75415 1.78422 22.27875 22.38912 22.48327 22.50084 22.51205 22.54427 22.56560 22.59277 22.60649 22.66864 22.67281 22.70153 22.73134 22.78590 41.47765 41.51480 41.52703 41.54274 41.57737</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="33">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O O O O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">-0.208323 -0.258363 -0.132844 -0.264211 -0.189962 -0.305229 -0.475625 -0.572770 0.423718 0.148355 0.054444 0.106240 -0.543109 -0.356178 0.332944 -0.375209 0.156398 -0.535390 -0.498588 0.301931 0.236371 0.233423 0.232353 0.260830 0.261359 0.277614 0.248167 0.249257 0.228582 0.226025 0.251902 0.247106 0.238784</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O O O O C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.208323 -0.258363 -0.132844 -0.264211 -0.189962 -0.003298 -0.005831 -0.079587 0.423718 0.148355 0.054444 0.106240 -0.281750 -0.078563 0.332944 -0.127043 0.156398 0.168474 0.239204</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">6.97102806e-01 -7.56262206e-01 -1.54991019e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.61697938e+02 -7.33983779e+00 1.47461010e+02 1.47881740e+01 5.08997457e-01 1.14201514e+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">-7.7699 0.0003 0.0006 0.0009 0.4013 5.4875 14.9674 19.4409 24.5741</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="93">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="93">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="93">14.8379 19.2832 24.5062 78.4199 93.0605 100.8027 115.1052 131.5986 151.0728 154.7997 182.6658 212.7929 217.8323 262.2284 280.8160 303.4830 313.6934 330.9857 352.9645 415.1731 430.8160 445.8540 462.4738 508.3097 529.6817 546.5878 568.9726 599.8674 658.8470 667.5058 710.2401 738.0906 744.8652 776.0070 819.3225 841.1881 870.9537 885.4546 898.3098 915.4398 925.7315 981.3186 995.6999 996.3772 1018.0284 1049.6432 1086.7339 1111.3827 1111.8609 1120.7832 1140.7371 1145.9588 1148.8005 1163.9660 1176.6817 1184.0290 1232.1616 1261.9442 1271.6201 1291.4603 1309.1762 1340.0587 1352.6987 1387.0384 1418.5573 1435.2033 1445.4909 1452.1450 1453.8601 1459.8657 1468.6040 1471.9405 1474.3890 1487.7266 1560.0886 1576.9229 1614.7053 1628.6202 1638.2331 2969.4628 2979.4535 2998.6810 3008.7806 3040.7684 3058.1462 3061.9369 3066.4933 3113.1791 3132.1729 3147.5683 3150.2422 3158.6169 3170.3563</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="93">6.9847 5.7944 5.2621 4.0679 4.6659 1.0777 6.4805 4.4621 3.9667 6.1615 3.9918 3.4268 1.1682 3.9556 2.8840 4.4789 3.1697 7.0508 8.3742 3.9699 6.6891 3.3544 7.2010 6.8125 4.7444 5.3489 3.5046 5.6751 3.2443 4.8079 5.4876 4.0089 5.9214 4.5874 2.0536 2.2255 3.7114 2.0301 1.9961 3.5832 4.7306 1.3746 4.0871 3.8859 3.4155 2.3528 2.8411 1.2693 1.2588 2.0466 2.9497 1.5523 1.4745 1.2323 1.5811 1.2615 2.0961 1.7100 1.8717 1.9337 1.6054 1.5307 1.4439 8.2659 1.1681 1.2911 3.1258 1.0496 1.1261 1.0506 1.0514 1.0871 1.1056 2.5580 9.0532 7.9887 9.1854 7.7141 10.7690 1.0325 1.0636 1.0611 1.0293 1.0960 1.1030 1.1044 1.0845 1.1048 1.1002 1.0884 1.0916 1.1052 1.0957</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="93">0.0009 0.0013 0.0019 0.0147 0.0238 0.0065 0.0506 0.0455 0.0533 0.0870 0.0785 0.0914 0.0327 0.1603 0.1340 0.2430 0.1838 0.4551 0.6147 0.4032 0.7315 0.3929 0.9074 1.0371 0.7843 0.9415 0.6685 1.2032 0.8297 1.2622 1.6310 1.2867 1.9357 1.6276 0.8122 0.9278 1.6587 0.9378 0.9490 1.7692 2.3886 0.7799 2.3874 2.2729 2.0856 1.5273 1.9769 0.9238 0.9169 1.5147 2.2615 1.2011 1.1466 0.9837 1.2898 1.0420 1.8750 1.6044 1.7832 1.9002 1.6212 1.6195 1.5566 9.3695 1.3849 1.5669 3.8480 1.3040 1.4024 1.3192 1.3360 1.3877 1.4161 3.3358 12.9823 11.7043 14.1103 12.0553 17.0285 5.3640 5.5627 5.6217 5.4903 5.9710 6.0778 6.1007 6.0087 6.3086 6.3593 6.3534 6.3827 6.4967 6.4885</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="93">0.8290 2.0291 2.2672 0.3972 4.1252 0.2138 3.3217 3.8807 2.4046 1.2214 7.6128 2.9753 0.0116 11.2583 2.3249 1.6530 2.0197 3.4585 1.1506 0.8394 1.0405 5.2455 10.3890 15.5167 0.6965 46.5142 1.7718 10.0833 2.9518 8.6982 4.8442 3.4970 13.6981 0.8592 36.5716 6.7142 7.4560 9.3913 31.2335 41.0035 2.2810 2.7529 158.0250 4.0757 52.8127 64.4482 6.4527 0.1474 0.2079 207.0798 86.1141 18.6447 15.5331 26.7739 2.8173 42.1787 45.8089 93.5694 244.9115 133.2495 39.4119 20.9349 20.6210 17.5517 7.7524 6.5546 3.5019 14.1212 16.6698 10.4754 16.0499 44.8825 13.0320 23.0511 59.2052 341.8130 144.0866 189.0478 87.2399 70.1194 10.4654 27.1458 26.0463 24.2349 26.5716 41.0551 1.3763 18.5205 22.0668 0.6105 3.7839 11.7399 14.5034</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="33">8 8 8 8 8 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</array>
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               <property>
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