<?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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000114721</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Oct-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="3.34481"
                        y3="1.32501"
                        z3="-0.17895"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.82459"
                        y3="-0.34887"
                        z3="0.47748"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.1856"
                        y3="-1.79544"
                        z3="-0.74516"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.04815"
                        y3="2.77828"
                        z3="0.61815"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.06235"
                        y3="-1.10936"
                        z3="1.6078"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.85244"
                        y3="-1.01018"
                        z3="-0.76635"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.98268"
                        y3="0.0791"
                        z3="-0.61767"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.61994"
                        y3="-0.22118"
                        z3="-0.45333"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.98833"
                        y3="1.10406"
                        z3="-0.08264"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.27427"
                        y3="-0.55148"
                        z3="-0.41125"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.7230"
                        y3="0.38982"
                        z3="-0.02248"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.22722"
                        y3="-1.99188"
                        z3="0.32124"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.09546"
                        y3="-0.09917"
                        z3="0.07748"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.07852"
                        y3="2.07358"
                        z3="0.27743"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.29229"
                        y3="1.69635"
                        z3="0.29254"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.84751"
                        y3="-0.5100"
                        z3="-1.17675"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.30008"
                        y3="-1.54125"
                        z3="0.99103"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.22444"
                        y3="-0.97472"
                        z3="-0.67284"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.82385"
                        y3="-0.29697"
                        z3="1.19491"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.16361"
                        y3="-0.83435"
                        z3="0.85298"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.49595"
                        y3="2.73566"
                        z3="0.60114"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.83226"
                        y3="-1.47319"
                        z3="-1.77212"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.64198"
                        y3="0.35809"
                        z3="-1.44705"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.65415"
                        y3="-2.87841"
                        z3="0.50684"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.37191"
                        y3="3.08639"
                        z3="0.54329"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.91918"
                        y3="0.31762"
                        z3="-1.90158"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.30051"
                        y3="-1.32541"
                        z3="-1.69321"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.87827"
                        y3="-1.8918"
                        z3="1.8263"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.44291"
                        y3="-2.0205"
                        z3="-0.95093"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.05334"
                        y3="-0.37563"
                        z3="-1.08453"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.53381"
                        y3="-0.13972"
                        z3="2.21952"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.55776"
                        y3="-2.42904"
                        z3="-0.93088"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.86993"
                        y3="2.31025"
                        z3="-0.33287"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.74251"
                        y3="3.80452"
                        z3="0.67479"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.85669"
                        y3="2.19042"
                        z3="1.48029"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
               </bondArray>
               <formula concise="C 16 H 14 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.16819999999984</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/C16H14O5/c1-19-11-7-12-14(10-4-5-20-16(10)21-12)15(18)13(11)8-2-3-9(17)6-8/h4-7,10,16,18H,2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,16,18,12,17,19,14,13,20,6,15,9,11,8,10,7,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:35OOOOO1CCC3C3C3C3C3C3C3C3CC3CC3C3CHHHHHHHHHHHHHH/rB:;;;;;s1s2s6;s6;s1s8;s3s8;s10;s6;s11;s9;s4s11s14;s13;s2s12;s16;s13;s5s18s19;s4;s6;s7;s12;s14;s16;s16;s17;s18;s18;s19;s3;s21;s21;s21;/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-18100.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=000114721.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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">000114721</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">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 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="35">0 0 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="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 2 2 3 3 4 4 5 6 6 6 6 7 8 8 9 10 11 11 12 12 13 13 14 14 16 16 16 17 18 18 18 19 19 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">7 9 7 17 10 32 15 21 20 7 8 12 22 23 9 10 14 11 13 15 17 24 16 19 15 25 18 26 27 28 20 29 30 20 31 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.4668 1.3777 1.4461 1.4002 1.3676 0.9942 1.3594 1.4485 1.2055 1.5767 1.4965 1.5123 1.1074 1.0956 1.4246 1.3862 1.3775 1.4254 1.4604 1.4113 1.3427 1.0718 1.519 1.3485 1.4219 1.0875 1.5381 1.1025 1.1094 1.0746 1.5335 1.104 1.1025 1.4835 1.0764 1.0923 1.0994 1.0956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="67">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">7 7 10 15 7 7 7 8 8 12 1 1 1 2 2 6 6 6 9 1 1 8 3 3 8 10 10 13 6 6 17 11 11 16 9 9 15 4 4 11 13 13 13 18 18 26 2 2 12 16 16 16 20 20 29 13 13 20 5 5 18 4 4 4 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">9 17 32 21 8 12 22 12 22 22 2 6 23 6 23 23 9 10 10 8 14 14 8 11 11 13 15 15 17 24 24 16 19 19 15 25 25 11 14 14 18 26 27 26 27 27 12 28 28 20 29 30 29 30 30 20 31 31 18 19 19 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">108.2307 108.1609 111.9522 121.9733 101.912 101.7123 112.8023 113.3234 113.2907 112.722 106.143 107.6545 105.7721 106.5159 107.3547 122.4042 109.3848 132.8594 117.6963 112.6818 123.7599 123.5035 122.3928 115.594 122.0123 117.0697 117.304 125.5567 109.8108 121.9347 128.2036 119.9545 127.8412 112.1559 116.9257 122.7687 120.3056 128.359 109.1145 122.5119 104.7383 111.8394 109.8193 112.5816 111.8279 106.1254 113.7133 111.1813 135.086 105.2369 112.3858 112.7392 110.1944 110.5878 105.7781 110.4853 128.4488 121.0426 124.9311 127.7088 107.3576 111.3265 101.2305 109.5312 111.0469 112.3083 110.8701</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="99">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">9 9 9 7 7 17 17 17 7 7 32 32 21 21 15 15 15 8 8 8 12 12 12 22 22 22 7 7 12 12 22 22 7 7 8 8 22 22 6 6 10 10 6 6 9 9 1 1 8 8 3 3 8 8 10 10 15 15 10 10 13 13 6 6 24 24 11 11 11 19 19 19 11 11 16 16 9 9 25 25 13 13 13 26 26 26 27 27 27 16 16 29 29 30 30 13 13 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">1 1 1 1 1 2 2 2 2 2 3 3 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 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">7 7 7 9 9 7 7 7 17 17 10 10 15 15 21 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 16 16 19 19 19 19 15 15 15 15 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="99">2 6 23 8 14 1 6 23 12 28 8 11 11 14 33 34 35 1 2 23 1 2 23 1 2 23 9 10 9 10 9 10 17 24 17 24 17 24 1 14 1 14 3 11 3 11 15 25 15 25 13 15 13 15 16 19 16 19 4 14 4 14 2 28 2 28 18 26 27 18 26 27 20 31 20 31 4 11 4 11 20 29 30 20 29 30 20 29 30 5 19 5 19 5 19 5 18 5 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="99">-115.0168 -1.2697 131.1277 -1.1672 -178.5537 113.5074 -1.0206 -133.7296 2.6958 -178.6582 5.2543 -175.07 -4.0654 174.5525 -49.1379 -167.2098 75.6728 2.9922 116.4895 -119.6822 -114.1996 -0.7024 123.126 124.7981 -121.7046 2.1237 -3.6759 179.2783 104.7984 -72.2474 -125.1446 57.8097 2.2893 179.8947 -106.3096 71.2959 123.3476 -59.0469 3.2686 -179.3371 -179.1768 -1.7826 -3.0624 177.2825 -179.9149 0.4301 178.1966 -1.9018 1.0887 -179.0097 4.6457 -178.2177 -175.6772 1.4594 -68.3494 108.9106 114.7783 -67.9616 176.2506 -2.2008 -6.8837 174.6649 -3.22 178.5683 179.3661 1.1544 179.345 -58.4338 59.1143 1.6811 123.9023 -118.5496 -178.6615 -0.4299 -1.2246 177.007 -177.741 0.9739 2.3548 -178.9303 -1.4108 -121.3535 119.2084 -123.1466 116.9107 -2.5274 117.4727 -2.47 -121.9081 -179.7471 0.7879 -58.3638 122.1711 58.2293 -121.2357 -179.2042 0.2415 2.4122 -178.1421</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">210</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 11935 NPrTT= 61908 LenC2= 10480 LenP2D= 34199.</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= 238 RedAO= T EigKep= 2.31D-04 NBF= 238</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 14 out of a maximum of 210</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="99">0.00113 0.00296 0.00588 0.00945 0.01035 0.01310 0.01413 0.01459 0.01570 0.01608 0.01823 0.01880 0.01923 0.02031 0.02069 0.02090 0.02114 0.02186 0.02312 0.02577 0.02688 0.03943 0.04184 0.04503 0.04606 0.04764 0.05373 0.05393 0.05712 0.05852 0.07436 0.08470 0.08511 0.08621 0.09400 0.10155 0.10575 0.11014 0.11139 0.14569 0.15923 0.15947 0.15992 0.16008 0.16034 0.16108 0.16707 0.19032 0.21051 0.22664 0.22818 0.23401 0.23578 0.24097 0.24708 0.24969 0.24977 0.25080 0.25458 0.26419 0.28172 0.28418 0.29479 0.30221 0.31676 0.31961 0.32721 0.32881 0.33004 0.33254 0.33379 0.33418 0.33748 0.34081 0.34206 0.34386 0.35078 0.35141 0.36229 0.36337 0.36638 0.36967 0.37188 0.37870 0.39253 0.41117 0.41521 0.42325 0.44677 0.46125 0.47259 0.48788 0.48891 0.50190 0.53123 0.53383 0.54885 0.74335 0.92755</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.25178467D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00186050 0.00000304 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000264 0.00000042 0.00000042</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="204">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="204">2.80344 2.66374 2.78260 2.67946 2.66355 1.86962 2.65337 2.79417 2.38995 2.98469 2.88022 2.89711 2.09103 2.07638 2.66136 2.65057 2.63958 2.71122 2.79275 2.72264 2.55986 2.05919 2.89789 2.60307 2.67668 2.06113 2.92684 2.09269 2.08213 2.05774 2.91645 2.08776 2.08809 2.78744 2.06356 2.08768 2.08393 2.08370 1.88048 1.86530 1.92689 2.08762 1.77938 1.77908 1.94599 1.99983 1.97504 1.96481 1.92125 1.87856 1.86507 1.86947 1.86670 2.06113 1.91310 2.28597 2.08196 1.96938 2.16984 2.14282 2.10091 2.06314 2.11774 2.11889 2.03191 2.12851 1.90685 2.18707 2.18813 2.16455 2.18296 1.93566 2.04500 2.14563 2.09229 2.15122 1.98627 2.14548 1.83180 1.92125 1.92526 1.96543 1.96952 1.85181 1.99991 1.98835 2.29482 1.83991 1.97216 1.97167 1.90737 1.90817 1.86388 1.94172 2.19767 2.14372 2.19255 2.21514 1.87548 1.94348 1.84833 1.91603 1.92247 1.91099 1.92186 -2.05825 -0.02635 2.20388 -0.02869 -3.11988 1.95252 -0.08506 -2.31063 0.08304 -3.07219 0.04460 -3.04108 -0.92051 2.24292 -0.17084 -2.26057 1.94836 0.06491 2.13045 -2.04651 -2.00579 0.05975 2.16598 2.17726 -2.04039 0.06584 -0.08251 3.13183 1.82380 -1.24504 -2.17456 1.03978 -0.01267 3.08002 -1.91917 1.17352 2.07424 -1.11626 0.07417 -3.11693 -3.13038 -0.03830 -0.01625 3.06766 -3.07926 0.00465 3.11104 -0.00631 0.02470 -3.09265 0.07458 3.12344 -3.01054 0.03832 -0.74337 2.40442 2.49612 -0.63928 3.11270 -0.05269 -0.12218 2.99561 -0.04297 3.11527 -3.13562 0.02261 -3.12089 -1.00168 1.03604 0.01528 2.13449 -2.11098 3.13079 -0.02420 -0.00531 3.12289 -3.14097 0.02237 -0.02285 3.14050 -0.01848 -2.10046 2.06421 -2.10847 2.09272 -0.02579 2.07864 -0.00335 -2.12186 -3.13079 0.01608 -1.00628 2.14059 1.02803 -2.10828 3.13987 -0.00709 0.01119 -3.13578</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="204">-0.00005 0.00003 0.00003 -0.00002 -0.00003 0.00000 -0.00012 -0.00010 -0.00015 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00006 -0.00006 0.00007 0.00019 0.00008 0.00000 0.00001 -0.00004 0.00000 0.00005 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00005 -0.00002 0.00004 0.00008 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00015 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00002 -0.00005 0.00007 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00010 -0.00012 0.00002 0.00000 -0.00002 0.00003 0.00009 -0.00004 -0.00005 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00005 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00004 0.00003 0.00002 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 0.00002 0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="204">0.00014 -0.00004 -0.00007 0.00002 0.00003 -0.00003 0.00009 0.00006 -0.00002 0.00003 0.00004 0.00002 0.00000 0.00000 0.00005 0.00005 0.00005 -0.00003 -0.00008 -0.00010 0.00003 0.00003 -0.00003 -0.00002 0.00000 0.00001 0.00007 -0.00002 0.00006 0.00002 0.00001 0.00000 0.00003 0.00007 0.00005 -0.00001 0.00004 0.00000 0.00005 0.00006 0.00007 0.00011 0.00000 0.00000 0.00002 -0.00002 -0.00004 0.00004 0.00005 -0.00005 -0.00005 -0.00002 0.00006 0.00001 0.00003 -0.00002 -0.00002 -0.00004 0.00002 0.00002 0.00011 -0.00006 -0.00004 0.00017 0.00008 -0.00027 0.00001 0.00002 -0.00002 -0.00003 -0.00004 0.00007 -0.00004 0.00003 0.00001 -0.00017 0.00015 0.00002 -0.00005 0.00008 -0.00013 0.00010 -0.00001 0.00001 -0.00004 -0.00001 0.00006 0.00002 0.00010 -0.00012 0.00016 -0.00011 -0.00004 -0.00003 -0.00001 0.00003 -0.00001 0.00003 -0.00002 0.00005 0.00002 -0.00013 0.00000 0.00007 -0.00002 -0.00005 -0.00007 -0.00012 -0.00003 -0.00010 -0.00006 -0.00001 -0.00006 -0.00018 0.00000 -0.00020 -0.00029 -0.00034 -0.00046 0.00104 0.00100 0.00108 0.00013 0.00015 0.00022 0.00015 0.00017 0.00024 0.00010 0.00012 0.00019 -0.00015 0.00000 -0.00016 -0.00001 -0.00016 -0.00001 -0.00028 -0.00010 -0.00027 -0.00009 -0.00024 -0.00006 0.00012 0.00019 -0.00001 0.00006 -0.00006 0.00003 0.00010 0.00019 0.00005 -0.00001 -0.00003 -0.00009 -0.00008 -0.00035 -0.00017 -0.00044 -0.00033 -0.00008 -0.00006 0.00019 0.00036 0.00048 0.00011 0.00023 0.00030 0.00008 0.00013 -0.00010 0.00066 0.00079 0.00077 0.00044 0.00057 0.00055 -0.00020 -0.00020 0.00002 0.00002 -0.00014 -0.00025 -0.00009 -0.00020 -0.00069 -0.00095 -0.00088 -0.00081 -0.00107 -0.00099 -0.00089 -0.00115 -0.00107 0.00031 0.00072 0.00053 0.00093 0.00050 0.00091 -0.00006 -0.00048 -0.00006 -0.00047</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="204">-0.00002 0.00006 -0.00012 -0.00001 -0.00004 0.00003 -0.00017 -0.00021 -0.00011 0.00003 -0.00011 -0.00006 -0.00001 -0.00001 -0.00001 -0.00013 -0.00010 0.00011 0.00046 0.00016 -0.00002 -0.00002 -0.00009 -0.00001 0.00002 -0.00002 -0.00007 -0.00002 -0.00006 0.00000 0.00009 -0.00009 0.00012 0.00012 -0.00003 0.00001 0.00002 -0.00001 -0.00004 -0.00009 -0.00002 0.00003 0.00005 -0.00004 -0.00008 0.00009 0.00007 -0.00009 0.00011 -0.00005 -0.00001 0.00002 -0.00006 0.00000 -0.00006 0.00009 -0.00005 0.00005 -0.00020 0.00016 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00003 -0.00001 0.00002 0.00018 -0.00024 0.00005 -0.00007 -0.00011 0.00017 0.00010 -0.00008 -0.00004 0.00004 0.00034 -0.00017 -0.00004 -0.00022 0.00006 0.00003 0.00006 -0.00009 -0.00004 0.00043 -0.00039 0.00044 -0.00050 0.00007 -0.00007 -0.00007 0.00014 0.00000 0.00001 -0.00001 0.00001 0.00041 -0.00026 -0.00005 -0.00004 -0.00006 -0.00096 -0.00090 -0.00094 0.00063 0.00041 -0.00112 -0.00114 -0.00112 0.00106 0.00075 -0.00122 -0.00069 -0.00131 -0.00050 0.00475 0.00455 0.00453 0.00083 0.00095 0.00088 0.00073 0.00085 0.00078 0.00090 0.00102 0.00095 -0.00047 -0.00016 -0.00046 -0.00015 -0.00044 -0.00014 -0.00025 -0.00084 -0.00032 -0.00092 -0.00041 -0.00101 -0.00007 0.00013 -0.00033 -0.00012 0.00008 -0.00046 0.00041 -0.00013 0.00049 0.00051 0.00025 0.00027 -0.00047 -0.00030 0.00006 0.00023 0.00099 0.00177 0.00081 0.00160 0.00078 -0.00010 0.00095 0.00007 -0.00049 -0.00011 0.00011 0.00049 0.00120 0.00136 0.00153 0.00051 0.00067 0.00084 -0.00012 0.00007 0.00057 0.00077 -0.00094 -0.00014 -0.00096 -0.00016 -0.00132 -0.00206 -0.00217 -0.00173 -0.00247 -0.00259 -0.00161 -0.00236 -0.00247 0.00175 0.00167 0.00246 0.00239 0.00251 0.00244 -0.00151 -0.00143 -0.00169 -0.00162</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="204">0.00013 0.00002 -0.00019 0.00002 -0.00001 0.00000 -0.00008 -0.00015 -0.00013 0.00007 -0.00008 -0.00003 -0.00001 -0.00001 0.00005 -0.00008 -0.00005 0.00008 0.00037 0.00006 0.00001 0.00001 -0.00012 -0.00003 0.00002 -0.00001 0.00000 -0.00004 0.00000 0.00002 0.00010 -0.00010 0.00015 0.00019 0.00002 0.00001 0.00006 -0.00001 0.00001 -0.00003 0.00005 0.00015 0.00005 -0.00005 -0.00006 0.00007 0.00003 -0.00006 0.00016 -0.00010 -0.00006 0.00001 -0.00001 0.00001 -0.00003 0.00007 -0.00007 0.00001 -0.00018 0.00018 0.00009 -0.00007 -0.00004 0.00017 0.00007 -0.00024 -0.00002 0.00001 -0.00001 0.00016 -0.00028 0.00012 -0.00011 -0.00008 0.00019 -0.00007 0.00007 -0.00002 -0.00001 0.00041 -0.00030 0.00006 -0.00023 0.00007 -0.00002 0.00005 -0.00003 -0.00002 0.00052 -0.00051 0.00059 -0.00061 0.00003 -0.00010 -0.00007 0.00017 -0.00001 0.00005 -0.00004 0.00006 0.00043 -0.00040 -0.00005 0.00003 -0.00007 -0.00101 -0.00097 -0.00105 0.00060 0.00031 -0.00119 -0.00116 -0.00117 0.00088 0.00075 -0.00142 -0.00098 -0.00165 -0.00096 0.00579 0.00555 0.00560 0.00096 0.00109 0.00110 0.00088 0.00102 0.00102 0.00100 0.00114 0.00114 -0.00062 -0.00017 -0.00062 -0.00017 -0.00060 -0.00015 -0.00052 -0.00095 -0.00059 -0.00101 -0.00064 -0.00107 0.00005 0.00032 -0.00034 -0.00006 0.00002 -0.00043 0.00051 0.00006 0.00054 0.00049 0.00022 0.00018 -0.00055 -0.00065 -0.00011 -0.00021 0.00066 0.00169 0.00075 0.00178 0.00114 0.00039 0.00106 0.00031 -0.00019 -0.00004 0.00023 0.00039 0.00186 0.00215 0.00230 0.00095 0.00124 0.00139 -0.00032 -0.00013 0.00059 0.00078 -0.00108 -0.00039 -0.00104 -0.00035 -0.00201 -0.00301 -0.00305 -0.00253 -0.00354 -0.00358 -0.00250 -0.00350 -0.00355 0.00206 0.00239 0.00299 0.00332 0.00301 0.00334 -0.00157 -0.00191 -0.00175 -0.00209</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="204">2.80357 2.66376 2.78241 2.67948 2.66354 1.86962 2.65329 2.79402 2.38982 2.98476 2.88014 2.89708 2.09102 2.07637 2.66141 2.65049 2.63952 2.71130 2.79312 2.72270 2.55986 2.05920 2.89777 2.60304 2.67670 2.06112 2.92684 2.09265 2.08213 2.05776 2.91655 2.08766 2.08824 2.78763 2.06358 2.08769 2.08399 2.08368 1.88048 1.86527 1.92693 2.08777 1.77944 1.77904 1.94594 1.99990 1.97508 1.96476 1.92141 1.87846 1.86501 1.86947 1.86669 2.06115 1.91307 2.28604 2.08189 1.96939 2.16966 2.14300 2.10100 2.06307 2.11770 2.11905 2.03198 2.12827 1.90683 2.18708 2.18812 2.16470 2.18268 1.93578 2.04489 2.14556 2.09248 2.15115 1.98634 2.14546 1.83179 1.92166 1.92496 1.96549 1.96929 1.85188 1.99990 1.98840 2.29478 1.83989 1.97268 1.97116 1.90797 1.90755 1.86390 1.94162 2.19759 2.14389 2.19254 2.21519 1.87545 1.94354 1.84876 1.91563 1.92242 1.91102 1.92179 -2.05926 -0.02733 2.20282 -0.02809 -3.11957 1.95134 -0.08621 -2.31180 0.08392 -3.07144 0.04319 -3.04206 -0.92216 2.24195 -0.16505 -2.25502 1.95396 0.06587 2.13154 -2.04541 -2.00491 0.06076 2.16700 2.17826 -2.03925 0.06699 -0.08313 3.13166 1.82318 -1.24520 -2.17516 1.03963 -0.01319 3.07907 -1.91976 1.17251 2.07359 -1.11733 0.07422 -3.11660 -3.13072 -0.03836 -0.01623 3.06723 -3.07874 0.00471 3.11158 -0.00581 0.02492 -3.09247 0.07403 3.12279 -3.01065 0.03811 -0.74271 2.40611 2.49687 -0.63749 3.11384 -0.05230 -0.12113 2.99592 -0.04316 3.11523 -3.13539 0.02300 -3.11903 -0.99953 1.03834 0.01623 2.13573 -2.10959 3.13046 -0.02433 -0.00472 3.12367 3.14113 0.02198 -0.02389 3.14014 -0.02048 -2.10347 2.06116 -2.11101 2.08919 -0.02937 2.07614 -0.00685 -2.12541 -3.12874 0.01847 -1.00329 2.14392 1.03104 -2.10494 3.13830 -0.00900 0.00943 -3.13787</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">0.000191 0.000033 0.008860 0.001861</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.411007e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 2 2 3 3 4 4 5 6 6 6 6 7 8 8 9 10 11 11 12 12 13 13 14 14 16 16 16 17 18 18 18 19 19 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">7 9 7 17 10 32 15 21 20 7 8 12 22 23 9 10 14 11 13 15 17 24 16 19 15 25 18 26 27 28 20 29 30 20 31 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.4835 1.4096 1.4725 1.4179 1.4095 0.9894 1.4041 1.4786 1.2647 1.5794 1.5241 1.5331 1.1065 1.0988 1.4083 1.4026 1.3968 1.4347 1.4779 1.4408 1.3546 1.0897 1.5335 1.3775 1.4164 1.0907 1.5488 1.1074 1.1018 1.0889 1.5433 1.1048 1.105 1.475 1.092 1.1048 1.1028 1.1026</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="67">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">7 7 10 15 7 7 7 8 8 12 1 1 1 2 2 6 6 6 9 1 1 8 3 3 8 10 10 13 6 6 17 11 11 16 9 9 15 4 4 11 13 13 13 18 18 26 2 2 12 16 16 16 20 20 29 13 13 20 5 5 18 4 4 4 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">9 17 32 21 8 12 22 12 22 22 2 6 23 6 23 23 9 10 10 8 14 14 8 11 11 13 15 15 17 24 24 16 19 19 15 25 25 11 14 14 18 26 27 26 27 27 12 28 28 20 29 30 29 30 30 20 31 31 18 19 19 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">107.7435 106.8739 110.4025 119.6118 101.9512 101.934 111.4972 114.5821 113.1617 112.5756 110.0794 107.6336 106.8605 107.1126 106.9538 118.0942 109.6124 130.9763 119.2876 112.8371 124.3224 122.7746 120.3732 118.2095 121.3376 121.4032 116.4198 121.9549 109.2545 125.3101 125.3706 124.0195 125.0745 110.9052 117.1701 122.9358 119.8796 123.2559 113.8048 122.9268 104.9544 110.0795 110.3091 112.6106 112.8449 106.1011 114.5866 113.9242 131.4833 105.4193 112.9964 112.9683 109.2843 109.3299 106.7924 111.2523 125.917 122.8261 125.6237 126.9181 107.4574 111.353 105.9015 109.7803 110.1496 109.4916 110.1147</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="98">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">9 9 9 7 7 17 17 17 7 7 32 32 21 21 15 15 15 8 8 8 12 12 12 22 22 22 7 7 12 12 22 22 7 7 8 8 22 22 6 6 10 10 6 6 9 9 1 1 8 8 3 3 8 8 10 10 15 15 10 10 13 13 6 6 24 24 11 11 11 19 19 19 11 11 16 16 9 9 25 25 13 13 13 26 26 26 27 27 27 16 16 29 29 30 30 13 13 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">1 1 1 1 1 2 2 2 2 2 3 3 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 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">7 7 7 9 9 7 7 7 17 17 10 10 15 15 21 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 16 16 19 19 19 19 15 15 15 15 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="98">2 6 23 8 14 1 6 23 12 28 8 11 11 14 33 34 35 1 2 23 1 2 23 1 2 23 9 10 9 10 9 10 17 24 17 24 17 24 1 14 1 14 3 11 3 11 15 25 15 25 13 15 13 15 16 19 16 19 4 14 4 14 2 28 2 28 18 26 27 18 26 27 20 31 20 31 4 11 4 11 20 29 30 20 29 30 20 29 30 5 19 5 19 5 19 5 18 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="98">-117.9289 -1.5099 126.2729 -1.6436 -178.7557 111.8713 -4.8735 -132.3893 4.7577 -176.0238 2.5556 -174.2411 -52.7411 128.5097 -9.7884 -129.5211 111.6327 3.7193 122.0657 -117.2563 -114.9232 3.4233 124.1012 124.748 -116.9056 3.7724 -4.7277 179.4408 104.4962 -71.3353 -124.5933 59.5752 -0.7261 176.4719 -109.9605 67.2375 118.8451 -63.9568 4.2499 -178.5867 -179.3577 -2.1942 -0.9311 175.7638 -176.4284 0.2665 178.2496 -0.3613 1.4153 -177.1956 4.2732 178.9598 -172.4911 2.1955 -42.5921 137.7629 143.0171 -36.6278 178.3445 -3.0189 -7.0007 171.6359 -2.4621 178.4916 -179.658 1.2956 -178.8136 -57.3919 59.3608 0.8754 122.2971 -120.9503 179.3809 -1.3865 -0.3041 178.9285 180.0355 1.2816 -1.309 179.9371 -1.0587 -120.3478 118.2704 -120.8067 119.9042 -1.4776 119.0972 -0.1919 -121.5737 -179.3813 0.9213 -57.6556 122.6469 58.9019 -120.7955 179.9013 -0.4063 0.6409</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.344805"
                                 y3="1.325009"
                                 z3="-0.178951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.824586"
                                 y3="-0.348868"
                                 z3="0.477476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.185603"
                                 y3="-1.795439"
                                 z3="-0.745163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.048153"
                                 y3="2.778276"
                                 z3="0.618149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.062351"
                                 y3="-1.109359"
                                 z3="1.607804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.852438"
                                 y3="-1.010177"
                                 z3="-0.766352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.982677"
                                 y3="0.079103"
                                 z3="-0.617667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.619938"
                                 y3="-0.221183"
                                 z3="-0.453334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.988333"
                                 y3="1.104061"
                                 z3="-0.082643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.274272"
                                 y3="-0.55148"
                                 z3="-0.411249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.723002"
                                 y3="0.389817"
                                 z3="-0.02248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.227219"
                                 y3="-1.991877"
                                 z3="0.32124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.095465"
                                 y3="-0.099173"
                                 z3="0.077478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.07852"
                                 y3="2.073578"
                                 z3="0.27743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.292293"
                                 y3="1.696345"
                                 z3="0.292542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.847505"
                                 y3="-0.509999"
                                 z3="-1.176755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.300083"
                                 y3="-1.541249"
                                 z3="0.991031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.224441"
                                 y3="-0.974716"
                                 z3="-0.672842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.823854"
                                 y3="-0.296966"
                                 z3="1.19491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.163609"
                                 y3="-0.834346"
                                 z3="0.852975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.495954"
                                 y3="2.735658"
                                 z3="0.601144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.832261"
                                 y3="-1.473194"
                                 z3="-1.772121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.641984"
                                 y3="0.358085"
                                 z3="-1.447047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.65415"
                                 y3="-2.878405"
                                 z3="0.506836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.371907"
                                 y3="3.086392"
                                 z3="0.543291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.919178"
                                 y3="0.317616"
                                 z3="-1.901581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.300515"
                                 y3="-1.325407"
                                 z3="-1.69321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.878265"
                                 y3="-1.891803"
                                 z3="1.826301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.442911"
                                 y3="-2.0205"
                                 z3="-0.950928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.053338"
                                 y3="-0.375627"
                                 z3="-1.084533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.533809"
                                 y3="-0.13972"
                                 z3="2.219522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.557764"
                                 y3="-2.429036"
                                 z3="-0.930881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.869927"
                                 y3="2.310249"
                                 z3="-0.332872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.742505"
                                 y3="3.804516"
                                 z3="0.674792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.85669"
                                 y3="2.190417"
                                 z3="1.480288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 14 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.16819999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H14O5/c1-19-11-7-12-14(10-4-5-20-16(10)21-12)15(18)13(11)8-2-3-9(17)6-8/h4-7,10,16,18H,2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,16,18,12,17,19,14,13,20,6,15,9,11,8,10,7,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:35OOOOO1CCC3C3C3C3C3C3C3C3CC3CC3C3CHHHHHHHHHHHHHH/rB:;;;;;s1s2s6;s6;s1s8;s3s8;s10;s6;s11;s9;s4s11s14;s13;s2s12;s16;s13;s5s18s19;s4;s6;s7;s12;s14;s16;s16;s17;s18;s18;s19;s3;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.328629 0.000000 4.745690 5.356249 0.000000 4.695256 6.654914 4.849895 0.000000 8.933024 9.980356 5.458006 5.675113 0.000000 2.457755 2.423593 3.137958 5.611045 8.263797 0.000000 1.466845 1.446136 4.572168 5.841406 9.390298 1.576730 0.000000 2.332630 3.339533 2.413177 4.154942 7.049123 1.496512 2.387407 0.000000 1.377719 3.235594 3.684024 3.537563 7.580830 2.384143 2.305254 1.424570 0.000000 3.606015 4.640716 1.367632 3.727699 5.733005 2.642620 3.767295 1.386248 2.405577 0.000000 4.176855 5.618838 2.363559 2.494166 4.871889 3.911151 4.753336 2.459334 2.804479 1.425390 0.000000 3.356449 2.296839 3.580944 6.412591 8.435109 1.512300 2.396085 2.513697 3.358987 3.366182 4.625457 0.000000 5.629439 6.936098 2.683585 3.109486 3.487805 5.101345 6.120361 3.755112 4.260378 2.461522 1.460396 5.654442 0.000000 2.429956 4.465565 4.196784 2.266148 7.043527 3.707534 3.635004 2.468416 1.377453 2.830552 2.484045 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                           </atom>
                           <atom elementType="C"
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                           </atom>
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                                 x3="1.965835"
                                 y3="1.094749"
                                 z3="0.18068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.289358"
                                 y3="-0.513575"
                                 z3="-0.516558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.755349"
                                 y3="0.304071"
                                 z3="0.029747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.292099"
                                 y3="-2.033586"
                                 z3="0.021828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.150868"
                                 y3="-0.176783"
                                 z3="0.103079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.004044"
                                 y3="1.963663"
                                 z3="0.701268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.350591"
                                 y3="1.560868"
                                 z3="0.606305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.855501"
                                 y3="-0.940628"
                                 z3="-1.024592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.401785"
                                 y3="-1.720507"
                                 z3="0.732861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.289402"
                                 y3="-1.197179"
                                 z3="-0.498336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.994135"
                                 y3="0.001599"
                                 z3="1.177577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.321378"
                                 y3="-0.587855"
                                 z3="0.919246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.409005"
                                 y3="2.94043"
                                 z3="0.343161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.930932"
                                 y3="-1.095045"
                                 z3="-1.944372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.634635"
                                 y3="0.626215"
                                 z3="-1.308434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.731504"
                                 y3="-2.964302"
                                 z3="0.104831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.254445"
                                 y3="2.927316"
                                 z3="1.146587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.844533"
                                 y3="-0.340315"
                                 z3="-1.9551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.311444"
                                 y3="-1.870737"
                                 z3="-1.254574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.96293"
                                 y3="-2.281766"
                                 z3="1.4784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.541916"
                                 y3="-2.271124"
                                 z3="-0.439643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.068546"
                                 y3="-0.719524"
                                 z3="-1.119417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.739409"
                                 y3="0.49797"
                                 z3="2.116286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.749951"
                                 y3="-2.265422"
                                 z3="-1.326905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.323251"
                                 y3="2.604542"
                                 z3="-0.705793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.395991"
                                 y3="4.042057"
                                 z3="0.39155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.345087"
                                 y3="2.552783"
                                 z3="0.778252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 14 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.16819999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H14O5/c1-19-11-7-12-14(10-4-5-20-16(10)21-12)15(18)13(11)8-2-3-9(17)6-8/h4-7,10,16,18H,2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,16,18,12,17,19,14,13,20,6,15,9,11,8,10,7,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:35OOOOO1CCC3C3C3C3C3C3C3C3CC3CC3C3CHHHHHHHHHHHHHH/rB:;;;;;s1s2s6;s6;s1s8;s3s8;s10;s6;s11;s9;s4s11s14;s13;s2s12;s16;s13;s5s18s19;s4;s6;s7;s12;s14;s16;s16;s17;s18;s18;s19;s3;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.422602 0.000000 4.785819 5.394763 0.000000 4.843684 6.893082 4.939097 0.000000 9.015026 10.336632 6.052983 5.125292 0.000000 2.472856 2.455912 3.115502 5.701555 8.619060 0.000000 1.483517 1.472490 4.572010 5.977767 9.625680 1.579431 0.000000 2.347615 3.442835 2.439931 4.207762 7.288690 1.524146 2.411352 0.000000 1.409593 3.362166 3.719259 3.641013 7.627383 2.397373 2.337169 1.408333 0.000000 3.652443 4.754217 1.409491 3.763371 6.027790 2.663473 3.802599 1.402623 2.425577 0.000000 4.241193 5.763440 2.440669 2.503199 4.938934 3.943306 4.806880 2.473649 2.837745 1.434715 0.000000 3.396912 2.333187 3.537633 6.510458 8.886434 1.533085 2.417926 2.572439 3.401572 3.408335 4.674028 0.000000 5.711937 7.108485 2.872608 2.997626 3.569541 5.194957 6.213922 3.825239 4.309299 2.540095 1.477860 5.751539 0.000000 2.481606 4.623619 4.260226 2.362894 6.890309 3.738080 3.688507 2.462573 1.396805 2.851418 2.510110 4.655624 3.859120 0.000000 3.732602 5.663318 3.732438 1.404103 5.521962 4.310472 4.706350 2.807172 2.400885 2.444109 1.440759 5.150815 2.552188 1.416438 0.000000 6.724080 7.953108 2.912177 4.361973 3.687999 5.767337 6.993474 4.600546 5.370355 3.214127 2.659237 6.331077 1.533495 5.129287 3.897676 0.000000 3.304444 1.417909 4.814116 7.062685 9.829317 2.356908 2.321801 3.405690 3.763566 4.464280 5.584740 1.354618 6.761432 5.011861 5.776549 7.507666 0.000000 8.083253 9.312676 4.303315 5.047883 2.501012 7.216324 8.430029 6.020806 6.696416 4.629545 3.875842 7.645214 2.444634 6.280966 4.933689 1.548818 8.793546 0.000000 6.566892 7.984334 4.093831 3.031863 2.452828 6.304045 7.215826 4.906405 5.175913 3.730526 2.534001 6.707791 1.377485 4.479062 3.121858 2.399283 7.606777 2.433817 0.000000 7.950965 9.278874 4.845574 4.346883 1.264706 7.452009 8.500141 6.127838 6.550243 4.829694 3.781971 7.801316 2.355043 5.909135 4.525715 2.460031 8.798365 1.543320 1.475048 0.000000 5.974818 8.094656 5.441855 1.478610 4.773990 6.638515 7.035596 5.133577 4.751017 4.466590 3.127809 7.572758 3.137083 3.568083 2.491888 4.139168 8.262146 4.622100 3.110523 4.054361 0.000000 3.262521 3.193662 3.188118 6.319086 9.029751 1.106523 2.236044 2.207739 3.200384 3.058541 4.409460 2.208448 5.555173 4.479732 4.932364 5.861113 3.118042 7.364420 6.786428 7.813678 7.073386 0.000000 2.086549 2.078245 5.273795 6.648714 10.466339 2.310067 1.098771 3.210436 3.091841 4.561537 5.562952 3.262904 6.977121 4.359916 5.421465 7.657526 3.119008 9.144368 8.047890 9.308421 7.595803 2.503948 0.000000 4.368611 3.372768 3.260375 6.833676 8.538418 2.338571 3.481282 3.095316 4.131331 3.515148 4.779753 1.089674 5.622083 5.255920 5.497995 6.048593 2.175152 7.264960 6.536841 7.486916 7.832464 2.780850 4.302446 0.000000 2.795712 5.045499 5.350685 2.549288 7.474693 4.584516 4.209955 3.461227 2.190286 3.941722 3.488268 5.479750 4.724457 1.090705 2.176057 6.047037 5.628426 7.102919 5.158605 6.595295 3.750537 5.342660 4.769474 6.162639 0.000000 6.764007 8.151531 3.247503 4.488995 4.420553 5.877104 7.041593 4.731720 5.455328 3.452636 2.952887 6.665858 2.178076 5.213075 4.049079 1.107403 7.851063 2.223516 3.154830 3.241021 4.029264 5.824580 7.569036 6.497754 6.090935 0.000000 6.670875 7.588362 2.259907 5.086739 4.403151 5.334341 6.710312 4.391081 5.398998 3.025017 2.966598 5.749384 2.176807 5.433268 4.368493 1.101813 7.002851 2.222137 3.144371 3.226626 5.070464 5.344159 7.381442 5.336215 6.442240 1.765535 0.000000 4.194355 2.109132 5.658048 7.843279 10.417479 3.432889 3.317311 4.409110 4.697608 5.380394 6.440798 2.230443 7.545103 5.856653 6.615126 8.318142 1.088910 9.523102 8.283667 9.454119 9.105247 4.153636 4.041111 2.707732 6.402929 8.747265 7.781685 0.000000 8.708180 9.701586 4.552976 5.995891 2.827065 7.598151 8.916922 6.539433 7.352872 5.141605 4.603264 7.851189 3.224581 7.070556 5.774545 2.226293 9.037020 1.104793 3.190031 2.174537 5.685278 7.713030 9.662218 7.326635 7.945923 2.984249 2.408200 9.696448 0.000000 8.766039 10.138479 5.114291 5.473349 2.834878 7.982400 9.159384 6.763267 7.379997 5.395645 4.579518 8.539882 3.209659 6.884092 5.517010 2.226083 9.701550 1.104971 3.177952 2.175257 4.754740 8.050666 9.797880 8.208446 7.642933 2.405909 2.990847 10.479493 1.773949 0.000000 6.452945 7.918935 4.735837 2.661749 2.828250 6.527195 7.253801 5.106562 5.122698 4.138662 2.885781 6.868378 2.203333 4.261921 3.019312 3.456610 7.604745 3.480267 1.091991 2.261537 3.036240 7.153978 8.131524 6.779687 4.774191 4.158120 4.142056 8.213395 4.177282 4.168566 0.000000 4.703633 4.905582 0.989360 5.721413 6.981669 2.625176 4.187876 2.480233 3.878393 1.984383 3.272419 2.887099 3.849937 4.697149 4.425944 3.853019 4.227938 5.217543 5.042816 5.794636 6.314191 2.551024 4.842796 2.542607 5.773837 4.125649 3.087580 5.061541 5.365736 6.023932 5.627391 0.000000 5.872968 7.964211 4.930318 2.143904 4.998535 6.268753 6.784203 4.813438 4.632663 4.072369 2.879497 7.319414 2.901682 3.668984 2.588870 3.599049 8.124155 4.285075 3.282145 4.101788 1.104752 6.544270 7.258729 7.564369 4.041708 3.241093 4.508816 9.040749 5.363341 4.330951 3.546119 5.791969 0.000000 6.345424 8.601776 6.423762 2.072650 5.633943 7.321470 7.525901 5.855719 5.268455 5.365589 4.098188 8.330937 4.235789 3.996985 3.222745 5.200361 8.918150 5.641497 4.159437 5.041991 1.102767 7.760313 7.999227 8.686914 3.890811 4.991307 6.138242 9.763489 6.719534 5.665529 3.956413 7.254952 1.809945 0.000000 6.828444 8.820037 5.727893 2.122639 3.826641 7.304798 7.833910 5.783659 5.539751 4.928314 3.510514 8.103036 3.054922 4.389525 3.159188 3.961548 8.847435 4.072300 2.605987 3.291905 1.102644 7.752919 8.470059 8.235088 4.629431 4.011457 4.976780 9.637750 5.117202 4.156856 2.525755 6.664542 1.802558 1.807832 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6767061 0.1745299 0.1505451</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= 229 229 229 229 229 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 11935 NPrTT= 61908 LenC2= 10434 LenP2D= 33868.</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= 238 RedAO= T EigKep= 2.29D-04 NBF= 238</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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= 229 229 229 229 229 MxSgAt= 35 MxSgA2= 35.</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">-992.577543675086</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.617971380729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040427705642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.804367324744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.186395944016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.768359866513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.036007458231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.884761150126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.116401283613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.890392971107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005631820981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.891028712708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000635741601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.891275913265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000247200557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.891288494461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012581196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.891367754740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000079260279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.891369792290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002037550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.891368749844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001042446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.891370939318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002189474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.891371008257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.891371012207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.891371012455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.891371012538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.891371012542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-992.891371013</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.894829737648e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.633094326000e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.994237093777e+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">IVT=      191408 IEndB=      191408 NGot=   402653184 MDV=   402535299</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402535299 LenY=   402478214</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">Fock matrices will be formed incrementally for  20 cycles.</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">8.79780923e-01 -7.21987867e-01 -1.47844055e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011661681 0.010725724 -0.005810418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019405696 0.000529588 0.002585175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003547584 -0.035070974 -0.007579069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011687048 0.014809906 0.005492278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.061733072 -0.019219829 0.056176185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007410756 -0.001976984 -0.012748215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000022139 0.007379279 0.003522192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002321600 0.021421987 0.004367873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012551531 -0.010981445 -0.002846001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005491446 0.018074920 -0.000282403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007608753 0.001699057 0.002693906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004279117 -0.006313113 -0.002631655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001959144 -0.001496301 -0.014896540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000799421 -0.003017313 0.000219543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022792718 -0.001604179 0.000705999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002256920 -0.008129173 -0.006920557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005422051 0.001572826 0.001439288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000193643 -0.002771439 -0.009856370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014090072 -0.006541058 0.005819623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.051228247 0.017013939 -0.047015431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001753128 0.015900202 0.006902240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001647505 0.000579897 -0.000050522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000854222 -0.004397928 -0.004975579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004077675 -0.011288642 0.006025322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000648251 0.002007023 -0.000161121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001317137 0.003316591 -0.000680829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000218353 0.003283840 0.001764274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001169320 -0.007970732 0.008878842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000420142 -0.001188841 0.001974519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001779645 0.001904199 0.001550551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005582999 0.002640648 0.009918919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004422567 0.003338497 0.001101424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005401338 -0.002930665 -0.004577956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007864771 -0.000144518 -0.000549565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006924592 -0.001154990 0.000444077</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.061733072</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013351211</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-992.911854866203</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.911935038940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080172736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.911932329144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002709796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.911936165891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003836748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.912090184211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000154018319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.912092320642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002136431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.912090942815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001377827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.912092677055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001734240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.912092709455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.912092710959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.912092711198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.912092711275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.912092711264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</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">-992.912092711</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.883386946469e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.585062891975e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.970877699882e+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">IVT=      191408 IEndB=      191408 NGot=   402653184 MDV=   402535299</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402535299 LenY=   402478214</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">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="238">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238</array>
                     <array dataType="xsd:string" dictRef="x:label" size="238">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="238">-18.819691 -18.816951 -18.816926 -18.792819 -18.734844 -10.035877 -9.997612 -9.986052 -9.984755 -9.979071 -9.971130 -9.965488 -9.951830 -9.939784 -9.935397 -9.934124 -9.929621 -9.916228 -9.905341 -9.901608 -9.898933 -1.024020 -0.997794 -0.978974 -0.968490 -0.927243 -0.804606 -0.779867 -0.762628 -0.715248 -0.703100 -0.691174 -0.656846 -0.639856 -0.620931 -0.591833 -0.576461 -0.559799 -0.551951 -0.519448 -0.512490 -0.491603 -0.484947 -0.476233 -0.455565 -0.447942 -0.436858 -0.426008 -0.420273 -0.416631 -0.412767 -0.401522 -0.390967 -0.385184 -0.372901 -0.368758 -0.362965 -0.350568 -0.345709 -0.339478 -0.337576 -0.334886 -0.329768 -0.326075 -0.319410 -0.315418 -0.309821 -0.305157 -0.277313 -0.246018 -0.241916 -0.221697 -0.210498 -0.200690 -0.184192 -0.091759 -0.052394 -0.039502 -0.029418 -0.003214 0.020043 0.029652 0.039768 0.047027 0.069561 0.077714 0.081882 0.095583 0.099147 0.102569 0.108114 0.116317 0.120989 0.124914 0.133191 0.140571 0.152621 0.155017 0.156742 0.163663 0.167722 0.173563 0.180578 0.189746 0.195294 0.203101 0.209784 0.214192 0.224448 0.230508 0.232397 0.238757 0.246312 0.253835 0.260128 0.262965 0.267311 0.273236 0.274997 0.289521 0.294569 0.298264 0.304717 0.308268 0.316460 0.320270 0.328505 0.334292 0.340951 0.346269 0.353455 0.365030 0.367961 0.371568 0.378638 0.387943 0.395994 0.400871 0.401081 0.414434 0.417356 0.423277 0.430203 0.442802 0.445456 0.460931 0.462600 0.476042 0.481059 0.483888 0.492164 0.500155 0.513382 0.526906 0.531819 0.545097 0.559085 0.569996 0.577388 0.592749 0.604010 0.609126 0.623330 0.631636 0.661981 0.697712 0.705201 0.737627 0.757559 0.765972 0.771392 0.784795 0.806984 0.816320 0.828710 0.840546 0.849784 0.858816 0.868117 0.881166 0.893339 0.911783 0.919742 0.949650 0.956546 0.972098 0.976195 0.990191 0.994355 1.008390 1.015920 1.020549 1.030410 1.044508 1.076564 1.105670 1.110797 1.111906 1.119763 1.132663 1.149768 1.158634 1.169302 1.192394 1.208273 1.245460 1.268759 1.275493 1.335263 1.364052 1.422833 1.465042 1.659289 1.681805 1.700605 1.771376 1.826578 22.262788 22.386885 22.458608 22.473118 22.505425 22.544548 22.556513 22.583323 22.596551 22.611631 22.649317 22.678465 22.695577 22.699612 22.734022 22.788196 41.481848 41.492278 41.541983 41.562998 41.568792</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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                  <scalar dataType="xsd:string">PT6801.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Oct  4 04:22:38 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.209877 -0.187576 -0.419225 -0.239832 -0.166568 -0.372864 -0.123646 0.009135 0.313279 0.056705 0.077277 -0.269192 0.314633 -0.580897 0.218310 -0.564766 -0.124123 -0.535604 -0.505826 0.094950 -0.537595 0.271030 0.261249 0.253821 0.283201 0.234108 0.277409 0.267950 0.249030 0.247916 0.310543 0.369339 0.230899 0.238429 0.258378</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
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                            dictRef="x:d"
                            size="3">1.59252993e+00 -6.50693688e-01 -2.15177357e+00</array>
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               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.0478 -1.6539 -5.4693</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.0024</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-148.6144 -109.9513 -123.6362</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-16.6412 10.8495 -0.1697</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-21.2138 17.4493 3.7645 -16.6412 10.8495 -0.1697</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">138.8440 -21.5146 -63.5167 -3.5018 -7.4169 -125.7282 41.2335 -11.9917 -19.7507 -18.8634</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8271.9312 -1453.4850 -610.6366 -121.2916 642.2574 55.0233 -148.4570 238.8668 -150.9749 -1314.4696 -1339.1188 -369.0516 -71.1506 104.6841 11.3330</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-992.9120927</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.985E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.483E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-15.7719352,12.9731415,2.7987936,-12.3723468,8.0663516,-0.1261644</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H14O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.5925299 -0.6506937 -2.1517736</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="3.35015608"
                        y3="1.35988925"
                        z3="0.16313673">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000041718 -0.000043865 -0.000007991</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000035313 -0.000053572 -0.000010570</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000005105 0.000029584 0.000029552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000016267 -0.000088730 -0.000147493</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000125464 -0.000019227 -0.000077205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000044156 0.000017897 0.000010502</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000031647 0.000096639 0.000033721</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000025785 -0.000061574 -0.000033260</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000135135 0.000016922 0.000018932</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000103290 -0.000047116 -0.000055574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000151760 0.000075270 0.000033387</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000037865 -0.000034479 0.000006016</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000192347 -0.000186448 -0.000118351</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000097816 -0.000005162 0.000035049</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000154390 0.000142713 0.000082081</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000020212 0.000045838 0.000037423</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000009558 0.000055622 -0.000012698</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000067581 -0.000133442 -0.000016697</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000106037 0.000038378 0.000040497</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000231025 0.000039138 0.000096502</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000094086 -0.000003177 0.000124427</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000007225 -0.000010668 0.000005437</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000010814 -0.000003609 0.000008833</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000028163 0.000003030 0.000003540</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000020205 0.000004588 -0.000030023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000020844 -0.000004459 -0.000009269</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000015390 0.000012541 0.000017680</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000003022 -0.000021389 0.000010598</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000017685 0.000023457 -0.000019021</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000014961 0.000050159 -0.000008037</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000308 0.000043326 -0.000007772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000007939 0.000002819 -0.000013740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000003421 -0.000009018 -0.000009432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000019153 0.000008423 -0.000026970</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000005559 0.000019590 0.000009926</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="4.94432974"
                        y3="-0.44204268"
                        z3="0.44713382"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.06172915"
                        y3="-1.76131983"
                        z3="-1.07021521"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.25632312"
                        y3="2.48583796"
                        z3="1.14998119"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.31470154"
                        y3="-0.59530386"
                        z3="1.70202081"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.90887626"
                        y3="-0.84454157"
                        z3="-0.86680232"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.02187868"
                        y3="0.21278672"
                        z3="-0.4954738"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.63449926"
                        y3="-0.12262533"
                        z3="-0.44511361"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.96583475"
                        y3="1.09474938"
                        z3="0.18068034"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.28935801"
                        y3="-0.51357457"
                        z3="-0.51655847"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.75534927"
                        y3="0.30407114"
                        z3="0.0297467"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.29209893"
                        y3="-2.03358571"
                        z3="0.02182768"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.15086767"
                        y3="-0.17678268"
                        z3="0.10307861"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.00404387"
                        y3="1.96366288"
                        z3="0.70126823"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.35059076"
                        y3="1.56086792"
                        z3="0.60630487"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.85550083"
                        y3="-0.94062767"
                        z3="-1.02459199"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.40178508"
                        y3="-1.72050712"
                        z3="0.73286119"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.28940178"
                        y3="-1.19717864"
                        z3="-0.49833602"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.99413473"
                        y3="0.00159897"
                        z3="1.17757654"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.32137833"
                        y3="-0.58785549"
                        z3="0.91924625"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.40900501"
                        y3="2.94042965"
                        z3="0.34316057"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.93093239"
                        y3="-1.09504453"
                        z3="-1.9443718"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.63463527"
                        y3="0.62621498"
                        z3="-1.30843416"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.73150361"
                        y3="-2.96430197"
                        z3="0.1048305"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.25444459"
                        y3="2.92731588"
                        z3="1.14658704"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.8445328"
                        y3="-0.34031468"
                        z3="-1.95510035"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.31144433"
                        y3="-1.87073711"
                        z3="-1.25457436"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.96293024"
                        y3="-2.28176627"
                        z3="1.47840026"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.54191571"
                        y3="-2.2711242"
                        z3="-0.43964314"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.0685457"
                        y3="-0.71952373"
                        z3="-1.11941708"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.73940867"
                        y3="0.49796982"
                        z3="2.11628601"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.74995148"
                        y3="-2.26542156"
                        z3="-1.32690484"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.32325147"
                        y3="2.604542"
                        z3="-0.70579263"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.39599144"
                        y3="4.04205719"
                        z3="0.39155026"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.34508692"
                        y3="2.55278348"
                        z3="0.77825217"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.16819999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H14O5/c1-19-11-7-12-14(10-4-5-20-16(10)21-12)15(18)13(11)8-2-3-9(17)6-8/h4-7,10,16,18H,2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,16,18,12,17,19,14,13,20,6,15,9,11,8,10,7,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:35OOOOO1CCC3C3C3C3C3C3C3C3CC3CC3C3CHHHHHHHHHHHHHH/rB:;;;;;s1s2s6;s6;s1s8;s3s8;s10;s6;s11;s9;s4s11s14;s13;s2s12;s16;s13;s5s18s19;s4;s6;s7;s12;s14;s16;s16;s17;s18;s18;s19;s3;s21;s21;s21;/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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000114721</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Oct-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">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H14O5)]</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>
                  <atom elementType="O"
                        id="a1"
                        x3="3.35016"
                        y3="1.35989"
                        z3="0.16314"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.94433"
                        y3="-0.44204"
                        z3="0.44713"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.06173"
                        y3="-1.76132"
                        z3="-1.07022"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.25632"
                        y3="2.48584"
                        z3="1.14998"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.3147"
                        y3="-0.5953"
                        z3="1.70202"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.90888"
                        y3="-0.84454"
                        z3="-0.8668"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.02188"
                        y3="0.21279"
                        z3="-0.49547"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.6345"
                        y3="-0.12263"
                        z3="-0.44511"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.96584"
                        y3="1.09475"
                        z3="0.18068"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.28936"
                        y3="-0.51358"
                        z3="-0.51656"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.75535"
                        y3="0.30407"
                        z3="0.02975"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.2921"
                        y3="-2.03359"
                        z3="0.02183"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.15087"
                        y3="-0.17678"
                        z3="0.10308"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.00404"
                        y3="1.96366"
                        z3="0.70127"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.35059"
                        y3="1.56087"
                        z3="0.60631"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.8555"
                        y3="-0.94063"
                        z3="-1.02459"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.40179"
                        y3="-1.72051"
                        z3="0.73286"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.2894"
                        y3="-1.19718"
                        z3="-0.49834"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.99414"
                        y3="0.0016"
                        z3="1.17758"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.32138"
                        y3="-0.58786"
                        z3="0.91925"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.40901"
                        y3="2.94043"
                        z3="0.34316"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.93093"
                        y3="-1.09505"
                        z3="-1.94437"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.63464"
                        y3="0.62622"
                        z3="-1.30843"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.7315"
                        y3="-2.9643"
                        z3="0.10483"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.25445"
                        y3="2.92732"
                        z3="1.14659"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.84453"
                        y3="-0.34032"
                        z3="-1.9551"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.31144"
                        y3="-1.87074"
                        z3="-1.25457"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.96293"
                        y3="-2.28177"
                        z3="1.4784"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.54192"
                        y3="-2.27112"
                        z3="-0.43964"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.06855"
                        y3="-0.71952"
                        z3="-1.11942"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.73941"
                        y3="0.49797"
                        z3="2.11629"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.74995"
                        y3="-2.26542"
                        z3="-1.32691"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.32325"
                        y3="2.60454"
                        z3="-0.70579"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.39599"
                        y3="4.04206"
                        z3="0.39155"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.34509"
                        y3="2.55278"
                        z3="0.77825"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
               </bondArray>
               <formula concise="C 16 H 14 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.16819999999984</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/C16H14O5/c1-19-11-7-12-14(10-4-5-20-16(10)21-12)15(18)13(11)8-2-3-9(17)6-8/h4-7,10,16,18H,2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,16,18,12,17,19,14,13,20,6,15,9,11,8,10,7,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:35OOOOO1CCC3C3C3C3C3C3C3C3CC3CC3C3CHHHHHHHHHHHHHH/rB:;;;;;s1s2s6;s6;s1s8;s3s8;s10;s6;s11;s9;s4s11s14;s13;s2s12;s16;s13;s5s18s19;s4;s6;s7;s12;s14;s16;s16;s17;s18;s18;s19;s3;s21;s21;s21;/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-16837.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=000114721-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">000114721</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">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 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="35">0 0 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="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000406 0.000107 0.110288 0.029285</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">-1.968775e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1632.9343639647</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">238</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">560</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">238</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">75</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">75</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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="3.350156"
                                 y3="1.359889"
                                 z3="0.163137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.94433"
                                 y3="-0.442043"
                                 z3="0.447134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.061729"
                                 y3="-1.76132"
                                 z3="-1.070215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.256323"
                                 y3="2.485838"
                                 z3="1.149981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.314702"
                                 y3="-0.595304"
                                 z3="1.702021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.908876"
                                 y3="-0.844542"
                                 z3="-0.866802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.021879"
                                 y3="0.212787"
                                 z3="-0.495474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.634499"
                                 y3="-0.122625"
                                 z3="-0.445114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.965835"
                                 y3="1.094749"
                                 z3="0.18068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.289358"
                                 y3="-0.513575"
                                 z3="-0.516558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.755349"
                                 y3="0.304071"
                                 z3="0.029747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.292099"
                                 y3="-2.033586"
                                 z3="0.021828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.150868"
                                 y3="-0.176783"
                                 z3="0.103079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.004044"
                                 y3="1.963663"
                                 z3="0.701268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.350591"
                                 y3="1.560868"
                                 z3="0.606305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.855501"
                                 y3="-0.940628"
                                 z3="-1.024592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.401785"
                                 y3="-1.720507"
                                 z3="0.732861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.289402"
                                 y3="-1.197179"
                                 z3="-0.498336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.994135"
                                 y3="0.001599"
                                 z3="1.177577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.321378"
                                 y3="-0.587855"
                                 z3="0.919246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.409005"
                                 y3="2.94043"
                                 z3="0.343161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.930932"
                                 y3="-1.095045"
                                 z3="-1.944372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.634635"
                                 y3="0.626215"
                                 z3="-1.308434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.731504"
                                 y3="-2.964302"
                                 z3="0.104831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.254445"
                                 y3="2.927316"
                                 z3="1.146587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.844533"
                                 y3="-0.340315"
                                 z3="-1.9551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.311444"
                                 y3="-1.870737"
                                 z3="-1.254574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.96293"
                                 y3="-2.281766"
                                 z3="1.4784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.541916"
                                 y3="-2.271124"
                                 z3="-0.439643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.068546"
                                 y3="-0.719524"
                                 z3="-1.119417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.739409"
                                 y3="0.49797"
                                 z3="2.116286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.749951"
                                 y3="-2.265422"
                                 z3="-1.326905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.323251"
                                 y3="2.604542"
                                 z3="-0.705793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.395991"
                                 y3="4.042057"
                                 z3="0.39155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.345087"
                                 y3="2.552783"
                                 z3="0.778252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 14 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.16819999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H14O5/c1-19-11-7-12-14(10-4-5-20-16(10)21-12)15(18)13(11)8-2-3-9(17)6-8/h4-7,10,16,18H,2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,16,18,12,17,19,14,13,20,6,15,9,11,8,10,7,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:35OOOOO1CCC3C3C3C3C3C3C3C3CC3CC3C3CHHHHHHHHHHHHHH/rB:;;;;;s1s2s6;s6;s1s8;s3s8;s10;s6;s11;s9;s4s11s14;s13;s2s12;s16;s13;s5s18s19;s4;s6;s7;s12;s14;s16;s16;s17;s18;s18;s19;s3;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.422603 0.000000 4.785819 5.394763 0.000000 4.843684 6.893082 4.939097 0.000000 9.015027 10.336632 6.052984 5.125293 0.000000 2.472856 2.455913 3.115502 5.701555 8.619061 0.000000 1.483517 1.472490 4.572010 5.977767 9.625681 1.579432 0.000000 2.347615 3.442835 2.439931 4.207762 7.288690 1.524146 2.411352 0.000000 1.409593 3.362166 3.719259 3.641013 7.627383 2.397372 2.337169 1.408333 0.000000 3.652443 4.754217 1.409491 3.763371 6.027791 2.663472 3.802599 1.402623 2.425577 0.000000 4.241193 5.763440 2.440669 2.503199 4.938935 3.943305 4.806880 2.473648 2.837745 1.434715 0.000000 3.396912 2.333187 3.537633 6.510458 8.886435 1.533085 2.417927 2.572439 3.401572 3.408335 4.674028 0.000000 5.711938 7.108486 2.872608 2.997627 3.569541 5.194957 6.213923 3.825239 4.309299 2.540095 1.477860 5.751540 0.000000 2.481606 4.623620 4.260226 2.362894 6.890310 3.738080 3.688507 2.462572 1.396805 2.851418 2.510110 4.655624 3.859120 0.000000 3.732602 5.663318 3.732438 1.404102 5.521962 4.310472 4.706350 2.807172 2.400886 2.444109 1.440759 5.150816 2.552188 1.416438 0.000000 6.724080 7.953108 2.912178 4.361973 3.687999 5.767337 6.993475 4.600546 5.370356 3.214127 2.659238 6.331077 1.533496 5.129287 3.897676 0.000000 3.304444 1.417909 4.814115 7.062685 9.829317 2.356908 2.321801 3.405690 3.763565 4.464279 5.584740 1.354618 6.761433 5.011861 5.776549 7.507666 0.000000 8.083254 9.312677 4.303315 5.047884 2.501013 7.216324 8.430030 6.020806 6.696416 4.629545 3.875842 7.645214 2.444634 6.280967 4.933689 1.548818 8.793546 0.000000 6.566892 7.984334 4.093832 3.031863 2.452828 6.304045 7.215827 4.906405 5.175914 3.730526 2.534002 6.707792 1.377485 4.479062 3.121858 2.399283 7.606777 2.433818 0.000000 7.950965 9.278874 4.845574 4.346883 1.264707 7.452008 8.500141 6.127837 6.550243 4.829693 3.781971 7.801316 2.355042 5.909135 4.525715 2.460031 8.798364 1.543320 1.475047 0.000000 5.974818 8.094657 5.441855 1.478610 4.773991 6.638515 7.035596 5.133577 4.751017 4.466590 3.127810 7.572759 3.137083 3.568083 2.491888 4.139169 8.262146 4.622101 3.110523 4.054361 0.000000 3.262521 3.193663 3.188117 6.319086 9.029751 1.106524 2.236045 2.207740 3.200384 3.058541 4.409460 2.208448 5.555173 4.479732 4.932365 5.861113 3.118042 7.364419 6.786429 7.813677 7.073386 0.000000 2.086549 2.078246 5.273794 6.648713 10.466339 2.310067 1.098770 3.210436 3.091841 4.561537 5.562952 3.262904 6.977122 4.359915 5.421465 7.657526 3.119008 9.144368 8.047890 9.308421 7.595803 2.503948 0.000000 4.368610 3.372768 3.260376 6.833676 8.538419 2.338571 3.481283 3.095317 4.131331 3.515148 4.779753 1.089674 5.622083 5.255920 5.497995 6.048593 2.175152 7.264961 6.536841 7.486916 7.832464 2.780850 4.302446 0.000000 2.795712 5.045500 5.350685 2.549288 7.474694 4.584516 4.209955 3.461227 2.190286 3.941722 3.488269 5.479750 4.724457 1.090705 2.176057 6.047038 5.628426 7.102920 5.158606 6.595295 3.750537 5.342661 4.769474 6.162639 0.000000 6.764007 8.151531 3.247503 4.488995 4.420553 5.877104 7.041594 4.731720 5.455328 3.452636 2.952887 6.665858 2.178076 5.213075 4.049079 1.107403 7.851063 2.223516 3.154830 3.241020 4.029265 5.824580 7.569036 6.497754 6.090935 0.000000 6.670874 7.588362 2.259907 5.086739 4.403151 5.334340 6.710312 4.391080 5.398998 3.025017 2.966598 5.749384 2.176806 5.433268 4.368493 1.101813 7.002850 2.222137 3.144371 3.226626 5.070464 5.344158 7.381442 5.336215 6.442240 1.765534 0.000000 4.194354 2.109132 5.658047 7.843278 10.417480 3.432888 3.317311 4.409110 4.697607 5.380393 6.440797 2.230442 7.545103 5.856653 6.615126 8.318142 1.088909 9.523101 8.283667 9.454119 9.105247 4.153636 4.041111 2.707731 6.402929 8.747264 7.781684 0.000000 8.708180 9.701586 4.552977 5.995891 2.827065 7.598151 8.916923 6.539433 7.352872 5.141605 4.603265 7.851189 3.224581 7.070557 5.774545 2.226293 9.037020 1.104792 3.190031 2.174537 5.685278 7.713030 9.662218 7.326635 7.945924 2.984249 2.408200 9.696448 0.000000 8.766039 10.138479 5.114291 5.473350 2.834878 7.982400 9.159385 6.763267 7.379997 5.395645 4.579519 8.539882 3.209659 6.884093 5.517010 2.226083 9.701550 1.104971 3.177952 2.175257 4.754740 8.050666 9.797881 8.208446 7.642933 2.405909 2.990848 10.479493 1.773949 0.000000 6.452945 7.918935 4.735837 2.661749 2.828250 6.527195 7.253801 5.106562 5.122698 4.138662 2.885782 6.868378 2.203333 4.261921 3.019312 3.456611 7.604746 3.480267 1.091991 2.261536 3.036239 7.153978 8.131524 6.779688 4.774192 4.158119 4.142056 8.213395 4.177282 4.168566 0.000000 4.703634 4.905583 0.989360 5.721413 6.981669 2.625177 4.187877 2.480234 3.878393 1.984383 3.272419 2.887100 3.849937 4.697149 4.425945 3.853019 4.227938 5.217542 5.042816 5.794636 6.314192 2.551024 4.842796 2.542608 5.773838 4.125649 3.087580 5.061541 5.365736 6.023932 5.627391 0.000000 5.872968 7.964211 4.930318 2.143904 4.998536 6.268752 6.784202 4.813437 4.632663 4.072369 2.879497 7.319414 2.901682 3.668983 2.588869 3.599049 8.124154 4.285075 3.282146 4.101788 1.104753 6.544269 7.258728 7.564369 4.041708 3.241093 4.508816 9.040749 5.363341 4.330952 3.546119 5.791969 0.000000 6.345424 8.601776 6.423762 2.072650 5.633944 7.321469 7.525900 5.855718 5.268455 5.365589 4.098188 8.330936 4.235789 3.996984 3.222744 5.200361 8.918150 5.641498 4.159437 5.041990 1.102766 7.760313 7.999226 8.686914 3.890811 4.991306 6.138241 9.763488 6.719533 5.665530 3.956413 7.254952 1.809945 0.000000 6.828444 8.820037 5.727893 2.122640 3.826641 7.304798 7.833910 5.783659 5.539752 4.928314 3.510514 8.103036 3.054922 4.389525 3.159188 3.961548 8.847434 4.072299 2.605987 3.291904 1.102644 7.752918 8.470058 8.235088 4.629432 4.011457 4.976779 9.637750 5.117201 4.156856 2.525755 6.664542 1.802559 1.807833 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H14O5</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.253564"
                                 y3="1.508393"
                                 z3="-0.140692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.924308"
                                 y3="-0.049514"
                                 z3="0.665869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.110818"
                                 y3="-2.054547"
                                 z3="-0.717469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.463768"
                                 y3="2.514553"
                                 z3="0.301689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.370182"
                                 y3="-0.613287"
                                 z3="1.408563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.005441"
                                 y3="-0.907973"
                                 z3="-0.603974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.030486"
                                 y3="0.284455"
                                 z3="-0.455636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.667573"
                                 y3="-0.196223"
                                 z3="-0.441049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.888164"
                                 y3="1.158518"
                                 z3="-0.125742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.354122"
                                 y3="-0.686927"
                                 z3="-0.478546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.768503"
                                 y3="0.164447"
                                 z3="-0.207837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.395606"
                                 y3="-1.809681"
                                 z3="0.572903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.136609"
                                 y3="-0.38084"
                                 z3="-0.085289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.846956"
                                 y3="2.058932"
                                 z3="0.111332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.473743"
                                 y3="1.550286"
                                 z3="0.053609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.721586"
                                 y3="-1.448083"
                                 z3="-1.018243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.43682"
                                 y3="-1.252495"
                                 z3="1.236534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.170297"
                                 y3="-1.667183"
                                 z3="-0.516182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.05736"
                                 y3="-0.002083"
                                 z3="0.866671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.329548"
                                 y3="-0.72961"
                                 z3="0.699315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.584637"
                                 y3="2.672366"
                                 z3="-0.649644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.112307"
                                 y3="-1.415329"
                                 z3="-1.581504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.67116"
                                 y3="0.525987"
                                 z3="-1.314994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.883928"
                                 y3="-2.728132"
                                 z3="0.859298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.013027"
                                 y3="3.118086"
                                 z3="0.311957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.683218"
                                 y3="-1.097697"
                                 z3="-2.068052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.112211"
                                 y3="-2.365237"
                                 z3="-0.979749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.978386"
                                 y3="-1.570441"
                                 z3="2.126107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.365406"
                                 y3="-2.708235"
                                 z3="-0.201999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.932531"
                                 y3="-1.414634"
                                 z3="-1.275247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.893163"
                                 y3="0.728054"
                                 z3="1.661895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.964643"
                                 y3="-2.547733"
                                 z3="-0.798609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.411396"
                                 y3="2.094103"
                                 z3="-1.574889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.636725"
                                 y3="3.749726"
                                 z3="-0.879157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.524039"
                                 y3="2.339267"
                                 z3="-0.178057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 14 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.16819999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H14O5/c1-19-11-7-12-14(10-4-5-20-16(10)21-12)15(18)13(11)8-2-3-9(17)6-8/h4-7,10,16,18H,2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,16,18,12,17,19,14,13,20,6,15,9,11,8,10,7,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:35OOOOO1CCC3C3C3C3C3C3C3C3CC3CC3C3CHHHHHHHHHHHHHH/rB:;;;;;s1s2s6;s6;s1s8;s3s8;s10;s6;s11;s9;s4s11s14;s13;s2s12;s16;s13;s5s18s19;s4;s6;s7;s12;s14;s16;s16;s17;s18;s18;s19;s3;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6767060 0.1745299 0.1505451</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= 11935 NPrTT= 61908 LenC2= 10434 LenP2D= 33868.</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= 238 RedAO= T EigKep= 2.29D-04 NBF= 238</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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= 229 229 229 229 229 MxSgAt= 35 MxSgA2= 35.</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">-992.606783145490</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.130552591684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.476230553806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.389930778449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.259378186765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.735348810914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.345418032465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.883098062947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.147749252033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.903898293835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020800230887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.911007763001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007109469166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.911973696061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000965933060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.912069514035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000095817974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.912091736754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022222719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.912093437197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001700444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.912068949410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000024487787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.912068819486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000129924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.912069473278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000653792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.912069631555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000158277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.912069668992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.912069671625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.912069671772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.912069671816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.912069671793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-992.912069672</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.883387834487e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.585062698434e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.970877481349e+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=411477101.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      191800 IEndB=      191800 NGot=   939524096 MDV=   534872836</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   534872836 LenY=   534815751</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=  28441 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=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 939523504 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=411295775.</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= 28441 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 8.05D+02 1.90D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 2.47D+02 3.00D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 1.15D+00 7.48D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 1.05D-03 2.08D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">85 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 1.99D-07 4.01D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 2.28D-11 5.44D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 5.37D-15 6.09D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 524 with 108 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 199.11 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">298.788 5.123 175.288 -10.152 6.404 123.247</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">564.766 32.640 349.507 -57.051 38.454 238.052</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">PT3165.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Oct  4 04:36:01 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="75">-18.81969 -18.81696 -18.81693 -18.79281 -18.73485 -10.03588 -9.99762 -9.98606 -9.98475 -9.97908 -9.97113 -9.96548 -9.95183 -9.93978 -9.93540 -9.93412 -9.92963 -9.91623 -9.90533 -9.90161 -9.89893 -1.02403 -0.99779 -0.97898 -0.96849 -0.92724 -0.80460 -0.77987 -0.76263 -0.71525 -0.70310 -0.69118 -0.65685 -0.63985 -0.62093 -0.59183 -0.57646 -0.55980 -0.55196 -0.51945 -0.51249 -0.49160 -0.48495 -0.47623 -0.45556 -0.44794 -0.43686 -0.42601 -0.42027 -0.41663 -0.41277 -0.40152 -0.39097 -0.38518 -0.37291 -0.36876 -0.36297 -0.35057 -0.34571 -0.33948 -0.33758 -0.33489 -0.32977 -0.32608 -0.31941 -0.31542 -0.30982 -0.30516 -0.27731 -0.24602 -0.24192 -0.22170 -0.21050 -0.20069 -0.18419</array>
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                     <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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">-0.220128 -0.199852 -0.432240 -0.288110 -0.218752 -0.363263 -0.104506 0.039267 0.300752 0.023941 0.119374 -0.265113 0.273786 -0.574098 0.250735 -0.543260 -0.109397 -0.523574 -0.486585 0.103191 -0.518246 0.271526 0.254650 0.248444 0.283758 0.231329 0.283900 0.264789 0.247069 0.245509 0.315324 0.370241 0.223373 0.239753 0.256412</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O O O O C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.220128 -0.199852 -0.061999 -0.288110 -0.218752 -0.091736 0.150144 0.039267 0.300752 0.023941 0.119374 -0.016669 0.273786 -0.290340 0.250735 -0.028031 0.155392 -0.030997 -0.171261 0.103191 0.201292</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.76480489e+00 -1.04892326e+00 -1.83723386e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.98788489e+02 5.12323231e+00 1.75287878e+02 -1.01521794e+01 6.40367607e+00 1.23246517e+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">-7.5019 -7.0141 -0.0007 -0.0003 0.0006 5.2574 28.6466 39.8253 63.1089</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="99">28.5094 39.7652 63.0771 77.3312 80.4035 88.1948 93.9422 113.4486 139.6676 167.6713 197.7375 225.9252 236.2956 261.2941 276.8940 327.5702 331.1140 345.2022 378.0556 401.5856 456.1616 472.7651 509.6537 529.9015 535.9206 551.3816 574.6009 595.4801 609.4332 619.5606 674.5288 687.5894 703.6454 746.9227 767.9062 795.2807 816.0057 823.1638 835.7874 854.5761 861.2363 877.2863 881.0746 893.5859 906.8700 908.2057 927.2989 972.7036 989.6050 996.4941 1013.2643 1020.9441 1025.4085 1084.7453 1106.7557 1131.3629 1134.8245 1147.2133 1169.1257 1180.2249 1186.3714 1192.9325 1220.1219 1223.5945 1229.2346 1245.3416 1254.5543 1272.2572 1283.5285 1304.3584 1320.4943 1330.3402 1371.7813 1418.9586 1433.9675 1440.2603 1453.8710 1462.0772 1467.8480 1471.0560 1580.8342 1592.4645 1615.3288 1615.7376 1632.1280 2982.0064 2995.1747 2997.0454 3016.8250 3065.8781 3082.5021 3093.7555 3099.7593 3113.4761 3189.2125 3202.0737 3205.0908 3244.4274 3579.4577</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="99">6.9146 4.0386 5.6148 4.0041 2.3054 1.7508 1.6823 3.1191 4.3759 7.8268 5.1399 6.5747 5.2528 6.2899 5.3428 2.1076 2.1351 5.3058 3.1274 5.9335 5.9879 4.6261 4.1180 2.5434 3.4595 6.7808 6.4070 5.7345 5.0104 6.6445 6.1242 3.3076 1.6563 4.3279 5.9955 5.0425 1.7452 3.9224 5.1626 1.7005 3.7755 3.8761 1.4444 8.9498 3.5465 1.4384 2.7510 3.3647 5.3067 2.0593 2.6857 5.1006 2.3350 2.7732 1.2303 1.2280 1.2061 1.6246 1.5168 2.4517 1.7088 1.1284 1.6889 1.4726 1.6419 1.4466 2.1693 2.0603 1.5659 2.5105 1.7766 2.1728 6.0167 3.6392 1.1215 1.4998 1.0727 1.1712 1.1398 2.4094 7.9318 8.1560 8.1889 8.0614 8.9219 1.0285 1.0672 1.0851 1.0626 1.0983 1.0958 1.1044 1.1052 1.0903 1.0972 1.0936 1.0889 1.1098 1.0659</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="99">0.0033 0.0038 0.0132 0.0141 0.0088 0.0080 0.0087 0.0237 0.0503 0.1296 0.1184 0.1977 0.1728 0.2530 0.2414 0.1332 0.1379 0.3725 0.2634 0.5638 0.7341 0.6092 0.6302 0.4208 0.5854 1.2146 1.2463 1.1981 1.0964 1.5027 1.6417 0.9213 0.4832 1.4226 2.0830 1.8791 0.6847 1.5660 2.1248 0.7317 1.6499 1.7576 0.6607 4.2105 1.7185 0.6990 1.3938 1.8757 3.0620 1.2048 1.6246 3.1324 1.4465 1.9226 0.8879 0.9261 0.9152 1.2597 1.2216 2.0121 1.4171 0.9461 1.4814 1.2990 1.4618 1.3219 2.0116 1.9649 1.5199 2.5166 1.8252 2.2657 6.6708 4.3171 1.3587 1.8330 1.3359 1.4751 1.4470 3.0720 11.6786 12.1862 12.5892 12.3995 14.0028 5.3886 5.6410 5.7425 5.6977 6.0823 6.1344 6.2279 6.2569 6.2272 6.5751 6.6064 6.5905 6.8829 8.0464</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="99">2.6452 2.8507 0.3235 0.6491 0.7307 3.0681 2.7433 4.9087 0.1517 0.9038 0.7881 1.2437 3.3826 9.6829 11.1924 66.1126 33.2273 4.6785 20.1806 1.3179 0.6556 5.9620 0.5285 12.9602 3.9380 0.9165 17.3763 26.1948 8.1305 9.3164 6.4363 3.0024 92.1160 13.8668 22.5165 21.1134 4.0385 6.7133 1.0825 21.8208 19.3701 20.9693 5.4119 287.0297 3.3217 25.0690 27.7162 34.9493 17.7254 2.7264 43.9631 80.3274 44.1434 117.3686 1.7786 21.6292 0.4737 28.9192 62.7818 55.2858 185.5496 4.1046 24.4108 29.2242 15.8298 6.3338 10.1047 57.6058 15.7549 38.0028 27.5859 23.1295 38.8406 23.9959 19.7611 10.8918 6.6868 70.8910 26.8240 37.0798 281.8044 60.9543 368.4983 195.6734 113.5591 54.7474 17.5313 17.8320 15.6484 2.8491 9.9553 24.0037 28.3429 29.3037 1.1037 0.3358 0.1252 3.3637 23.9670</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="35">8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        z3="-1.119417"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.739409"
                        y3="0.49797"
                        z3="2.116286"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.749951"
                        y3="-2.265422"
                        z3="-1.326905"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.323251"
                        y3="2.604542"
                        z3="-0.705793"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.395991"
                        y3="4.042057"
                        z3="0.39155"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.345087"
                        y3="2.552783"
                        z3="0.778252"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.16819999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H14O5/c1-19-11-7-12-14(10-4-5-20-16(10)21-12)15(18)13(11)8-2-3-9(17)6-8/h4-7,10,16,18H,2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,16,18,12,17,19,14,13,20,6,15,9,11,8,10,7,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:35OOOOO1CCC3C3C3C3C3C3C3C3CC3CC3C3CHHHHHHHHHHHHHH/rB:;;;;;s1s2s6;s6;s1s8;s3s8;s10;s6;s11;s9;s4s11s14;s13;s2s12;s16;s13;s5s18s19;s4;s6;s7;s12;s14;s16;s16;s17;s18;s18;s19;s3;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
