<?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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000185740</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-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="-0.43683"
                        y3="-1.9363"
                        z3="-0.28921"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.11083"
                        y3="1.85796"
                        z3="-0.2754"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.91129"
                        y3="-0.03905"
                        z3="0.20193"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.3761"
                        y3="-2.94535"
                        z3="-0.51593"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.20952"
                        y3="0.48141"
                        z3="-0.15992"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.69789"
                        y3="1.57839"
                        z3="-0.02631"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.33578"
                        y3="-0.8340"
                        z3="-0.16771"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.64345"
                        y3="0.57728"
                        z3="-0.28939"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.05909"
                        y3="1.34453"
                        z3="0.0904"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.71212"
                        y3="-1.08645"
                        z3="-0.05026"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.55482"
                        y3="0.01526"
                        z3="0.07756"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.18784"
                        y3="2.97688"
                        z3="-0.01169"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.43802"
                        y3="-0.53259"
                        z3="-0.41335"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.89698"
                        y3="-1.85099"
                        z3="-0.42195"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.54546"
                        y3="2.0716"
                        z3="-0.39936"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.54891"
                        y3="-1.3449"
                        z3="0.20338"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.77082"
                        y3="2.16096"
                        z3="0.19315"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.06119"
                        y3="-2.11388"
                        z3="-0.06333"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.52975"
                        y3="3.12914"
                        z3="0.81326"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.97912"
                        y3="3.72936"
                        z3="0.09595"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.36593"
                        y3="3.20721"
                        z3="-0.93844"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.51947"
                        y3="-0.48279"
                        z3="-0.51219"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.0689"
                        y3="1.60894"
                        z3="0.44312"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.90112"
                        y3="1.68968"
                        z3="-1.36136"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.61093"
                        y3="3.16619"
                        z3="-0.35652"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.36726"
                        y3="-1.85425"
                        z3="-0.74783"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.19904"
                        y3="-1.93429"
                        z3="1.05628"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.6074"
                        y3="-1.07535"
                        z3="0.31402"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
               </bondArray>
               <formula concise="C 12 H 12 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">208.12599999999992</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/C12H12O4/c1-7-4-8(14-2)5-10-12(7)9(15-3)6-11(13)16-10/h4-6H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,16,15,9,10,13,6,11,8,7,14,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:28OOOO1C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s6;s7;s3s9s10;s6;s8;s1s4s13;s2;s3;s9;s10;s12;s12;s12;s13;s15;s15;s15;s16;s16;s16;/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-11151.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=000185740.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000185740</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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 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="28">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 2 2 3 3 4 5 5 5 6 6 7 8 9 9 10 10 12 12 12 13 13 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">7 14 8 15 11 16 14 6 7 8 9 12 10 13 11 17 11 18 19 20 21 14 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.3516 1.4687 1.3634 1.4557 1.3632 1.4532 1.1983 1.4299 1.424 1.4429 1.3861 1.4887 1.4042 1.3706 1.4188 1.088 1.3929 1.0852 1.1039 1.0972 1.1039 1.4251 1.0871 1.0945 1.0944 1.0974 1.0942 1.0942 1.0979</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">7 8 11 6 6 7 5 5 9 1 1 5 2 2 5 6 6 11 7 7 11 3 3 9 6 6 6 19 19 20 8 8 14 1 1 4 2 2 2 23 23 24 3 3 3 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">14 15 16 7 8 8 9 12 12 5 10 10 5 13 13 11 17 17 11 18 18 9 10 10 19 20 21 20 21 21 14 22 22 4 13 13 23 24 25 24 25 25 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">121.9431 118.3482 118.1954 117.7864 126.0183 116.1952 120.1088 120.2779 119.6133 122.3422 114.9092 122.7487 113.7131 124.2529 122.0339 120.0302 121.5868 118.383 117.2876 118.9784 123.7341 112.5926 125.3691 122.0384 111.0771 113.4621 111.0786 107.51 105.8128 107.5192 121.9775 123.2194 114.8031 110.5824 115.508 133.9095 110.1053 110.1138 101.6457 111.9429 111.2893 111.2847 110.1568 110.1528 101.6835 111.9505 111.2205 111.2223</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">14 14 7 7 15 15 8 8 8 16 16 11 11 11 7 7 8 8 6 6 8 8 6 6 7 7 5 5 12 12 5 5 5 9 9 9 1 1 5 5 2 2 5 5 6 6 17 17 7 7 18 18 8 8 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">7 7 14 14 8 8 15 15 15 11 11 16 16 16 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 11 11 11 11 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="56">5 10 4 13 5 13 23 24 25 9 10 26 27 28 9 12 9 12 1 10 1 10 2 13 2 13 11 17 11 17 19 20 21 19 20 21 11 18 11 18 14 22 14 22 3 10 3 10 3 9 3 9 1 4 1 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="56">0.0013 179.9996 179.9853 -0.0134 -179.9876 0.0081 61.9636 -61.9424 -179.9885 -179.9998 -0.0001 61.9733 -62.0048 179.9841 -0.0052 179.9927 179.9912 -0.011 -179.989 0.0128 0.0142 -179.9839 -0.0186 179.9856 179.9779 -0.018 -0.0036 179.994 179.9986 -0.0038 58.7375 179.9881 -58.7482 -121.2647 -0.0141 121.2496 179.9907 -0.0105 -0.011 179.9878 -179.9894 0.0159 0.006 -179.9887 -179.9948 0.0055 0.0075 -179.9922 -179.9979 0.0017 0.0033 -179.9971 0.0096 -179.9886 -179.9952 0.0065</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">143</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 7260 NPrTT= 37500 LenC2= 6623 LenP2D= 22263.</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= 184 RedAO= T EigKep= 3.31D-04 NBF= 184</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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 5 out of a maximum of 143</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="78">0.00916 0.00954 0.00988 0.01400 0.01528 0.01556 0.01706 0.01824 0.01859 0.01999 0.02016 0.02037 0.02065 0.02095 0.02118 0.02142 0.02176 0.02178 0.02210 0.07305 0.07360 0.09943 0.09959 0.10594 0.10631 0.11572 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16033 0.16214 0.16359 0.16656 0.23502 0.23595 0.23832 0.24951 0.25000 0.25000 0.25000 0.25000 0.28030 0.28705 0.29647 0.33253 0.33290 0.33622 0.33919 0.33962 0.33986 0.34303 0.34306 0.34330 0.34335 0.34752 0.35077 0.35388 0.35953 0.37795 0.38128 0.39100 0.39753 0.40996 0.42983 0.44710 0.45430 0.47016 0.48091 0.50199 0.52051 0.54493 0.58591 0.99356</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.66475167D-05.</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">0.00192959 0.00000524 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000504 0.00000248 0.00000248</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="133">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="133">2.63706 2.77379 2.62456 2.78032 2.63688 2.77514 2.35560 2.72797 2.70606 2.75808 2.65288 2.87205 2.66400 2.62803 2.68593 2.06751 2.65848 2.06336 2.08470 2.08453 2.08459 2.72658 2.06140 2.08961 2.08958 2.07712 2.09138 2.09129 2.07733 2.12497 2.06767 2.05151 2.05828 2.20736 2.01755 2.07282 2.15952 2.05085 2.14501 1.99430 2.14388 2.02360 2.13378 2.12581 2.12884 2.09876 2.05558 2.06342 2.06015 2.15961 2.00977 2.17428 2.09914 1.94741 1.91706 1.94788 1.89716 1.85492 1.89743 2.14701 2.12888 2.00730 2.03213 2.00603 2.24503 1.93567 1.93608 1.82766 1.91941 1.92176 1.92156 1.93891 1.93866 1.83398 1.91471 1.91812 1.91811 0.00159 -3.14007 3.13895 -0.00184 -3.13972 0.00157 1.06702 -1.07135 3.13944 3.13982 -0.00151 1.06973 -1.06670 -3.14000 0.00084 -3.13990 -3.14062 0.00183 3.14150 -0.00002 -0.00022 3.14145 -0.00124 3.14066 3.14049 -0.00080 -0.00091 3.14143 3.13988 -0.00096 1.03533 3.14039 -1.03709 -2.10542 -0.00036 2.10534 3.14091 -0.00005 -0.00075 3.14147 -3.14081 0.00053 0.00046 -3.14139 -3.14122 0.00013 -0.00036 3.14099 -3.14117 0.00069 -0.00024 -3.14156 0.00084 -3.13984 -3.14052 0.00199</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="133">0.00098 -0.00163 -0.00030 -0.00002 -0.00038 0.00004 0.00026 0.00008 -0.00011 0.00039 0.00031 0.00006 0.00018 -0.00016 0.00038 -0.00016 -0.00010 -0.00003 0.00010 -0.00009 0.00010 0.00069 -0.00006 -0.00006 -0.00006 0.00002 -0.00007 -0.00007 0.00002 0.00050 -0.00003 0.00012 -0.00011 0.00011 0.00000 0.00000 -0.00030 0.00030 -0.00041 0.00011 0.00030 -0.00033 0.00034 -0.00001 -0.00007 0.00007 -0.00001 -0.00015 0.00019 -0.00004 0.00022 -0.00025 0.00003 0.00009 0.00032 0.00008 -0.00020 -0.00013 -0.00020 -0.00005 0.00030 -0.00025 0.00075 -0.00004 -0.00071 -0.00004 -0.00003 -0.00001 0.00007 0.00001 0.00000 -0.00001 -0.00002 0.00004 0.00006 -0.00004 -0.00003 0.00001 0.00001 0.00004 -0.00002 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00003 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="133">0.00182 -0.00498 0.00078 -0.00017 0.00055 -0.00046 0.00040 -0.00030 -0.00089 0.00058 0.00003 -0.00011 -0.00090 -0.00082 -0.00104 -0.00011 0.00002 -0.00028 -0.00036 -0.00020 -0.00037 -0.00004 -0.00053 -0.00022 -0.00023 -0.00007 -0.00025 -0.00025 -0.00002 -0.00125 0.00042 0.00060 -0.00075 0.00039 0.00037 0.00025 0.00076 -0.00101 -0.00004 -0.00100 0.00104 0.00004 0.00055 -0.00059 -0.00012 -0.00019 0.00031 -0.00058 0.00033 0.00025 -0.00056 0.00040 0.00016 -0.00051 -0.00013 -0.00044 0.00026 0.00061 0.00026 -0.00107 0.00156 -0.00049 -0.00047 0.00259 -0.00211 0.00022 0.00017 0.00028 -0.00029 -0.00018 -0.00018 0.00007 0.00006 -0.00008 -0.00010 0.00003 0.00002 0.00008 0.00005 -0.00047 0.00002 0.00010 0.00024 -0.00011 -0.00001 -0.00005 -0.00023 -0.00029 0.00005 0.00008 0.00007 -0.00010 -0.00009 0.00003 0.00003 0.00006 0.00009 -0.00006 -0.00002 -0.00006 -0.00020 0.00006 -0.00008 0.00004 0.00001 0.00004 0.00001 -0.00002 -0.00011 -0.00015 -0.00001 -0.00010 -0.00015 0.00001 0.00001 -0.00002 -0.00002 0.00005 0.00011 0.00019 0.00026 -0.00002 0.00003 0.00000 0.00006 0.00002 -0.00004 0.00002 -0.00004 -0.00016 0.00041 -0.00021 0.00035</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="133">0.00311 -0.00633 -0.00079 -0.00052 -0.00052 -0.00008 0.00106 -0.00018 -0.00050 0.00092 0.00094 0.00045 0.00019 -0.00074 0.00090 -0.00037 0.00004 0.00003 0.00035 -0.00022 0.00037 0.00231 0.00013 -0.00001 0.00000 0.00008 -0.00004 -0.00003 0.00005 0.00168 -0.00273 -0.00055 -0.00029 0.00008 0.00021 -0.00013 -0.00140 0.00153 -0.00167 0.00042 0.00125 -0.00102 0.00089 0.00013 -0.00017 0.00020 -0.00003 -0.00093 0.00121 -0.00028 0.00120 -0.00147 0.00027 0.00041 0.00171 0.00034 -0.00082 -0.00095 -0.00084 -0.00077 0.00180 -0.00103 0.00391 0.00042 -0.00432 -0.00037 -0.00027 -0.00022 0.00034 0.00028 0.00022 0.00008 0.00007 0.00013 0.00030 -0.00034 -0.00027 0.00065 0.00077 0.00331 -0.00199 0.00014 -0.00056 -0.00098 -0.00097 -0.00096 -0.00009 0.00001 0.00101 0.00052 0.00072 0.00014 0.00020 -0.00049 -0.00044 0.00000 -0.00013 0.00057 0.00044 -0.00042 0.00028 -0.00104 -0.00034 -0.00007 -0.00001 -0.00013 -0.00006 -0.00060 -0.00022 0.00010 -0.00055 -0.00016 0.00015 -0.00008 -0.00013 0.00004 -0.00001 -0.00039 -0.00046 -0.00114 -0.00120 0.00008 -0.00001 0.00002 -0.00008 -0.00007 0.00003 -0.00002 0.00008 0.00224 -0.00384 0.00230 -0.00378</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="133">0.00493 -0.01131 -0.00001 -0.00069 0.00003 -0.00054 0.00146 -0.00047 -0.00139 0.00150 0.00097 0.00035 -0.00071 -0.00156 -0.00013 -0.00049 0.00006 -0.00026 -0.00001 -0.00041 0.00000 0.00227 -0.00040 -0.00023 -0.00023 0.00002 -0.00029 -0.00027 0.00003 0.00043 -0.00232 0.00005 -0.00104 0.00047 0.00058 0.00012 -0.00065 0.00052 -0.00171 -0.00057 0.00229 -0.00098 0.00144 -0.00046 -0.00029 0.00000 0.00028 -0.00151 0.00155 -0.00003 0.00064 -0.00107 0.00044 -0.00010 0.00158 -0.00010 -0.00056 -0.00034 -0.00058 -0.00184 0.00337 -0.00153 0.00343 0.00300 -0.00644 -0.00016 -0.00010 0.00007 0.00005 0.00010 0.00004 0.00015 0.00013 0.00005 0.00020 -0.00032 -0.00024 0.00073 0.00082 0.00286 -0.00197 0.00024 -0.00032 -0.00109 -0.00097 -0.00101 -0.00032 -0.00027 0.00106 0.00060 0.00079 0.00004 0.00010 -0.00047 -0.00041 0.00006 -0.00004 0.00051 0.00042 -0.00048 0.00008 -0.00098 -0.00042 -0.00003 0.00001 -0.00009 -0.00005 -0.00062 -0.00032 -0.00005 -0.00056 -0.00026 0.00001 -0.00007 -0.00012 0.00002 -0.00003 -0.00035 -0.00035 -0.00094 -0.00094 0.00006 0.00001 0.00002 -0.00002 -0.00006 -0.00001 -0.00001 0.00004 0.00208 -0.00342 0.00209 -0.00342</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="133">2.64199 2.76248 2.62455 2.77963 2.63691 2.77460 2.35705 2.72749 2.70467 2.75958 2.65385 2.87239 2.66329 2.62647 2.68580 2.06703 2.65854 2.06310 2.08469 2.08411 2.08459 2.72885 2.06100 2.08938 2.08935 2.07713 2.09110 2.09101 2.07736 2.12539 2.06535 2.05156 2.05723 2.20783 2.01812 2.07294 2.15887 2.05137 2.14330 1.99372 2.14616 2.02262 2.13522 2.12535 2.12855 2.09876 2.05587 2.06191 2.06170 2.15958 2.01041 2.17320 2.09957 1.94731 1.91864 1.94778 1.89660 1.85458 1.89684 2.14517 2.13224 2.00577 2.03556 2.00903 2.23858 1.93551 1.93599 1.82773 1.91946 1.92186 1.92160 1.93906 1.93880 1.83403 1.91491 1.91781 1.91787 0.00232 -3.13925 -3.14137 -0.00382 -3.13948 0.00125 1.06593 -1.07233 3.13843 3.13951 -0.00178 1.07079 -1.06609 -3.13921 0.00088 -3.13979 -3.14108 0.00143 3.14156 -0.00006 0.00030 -3.14132 -0.00172 3.14074 3.13951 -0.00122 -0.00094 3.14144 3.13979 -0.00101 1.03471 3.14006 -1.03715 -2.10598 -0.00062 2.10535 3.14084 -0.00017 -0.00073 3.14144 -3.14116 0.00018 -0.00049 3.14086 -3.14116 0.00014 -0.00034 3.14097 -3.14122 0.00069 -0.00024 -3.14152 0.00293 3.13992 -3.13843 -0.00144</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">0.001631 0.000239 0.008764 0.001930</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.026127e-05</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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 2 2 3 3 4 5 5 5 6 6 7 8 9 9 10 10 12 12 12 13 13 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">7 14 8 15 11 16 14 6 7 8 9 12 10 13 11 17 11 18 19 20 21 14 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.3955 1.4678 1.3889 1.4713 1.3954 1.4685 1.2465 1.4436 1.432 1.4595 1.4038 1.5198 1.4097 1.3907 1.4213 1.0941 1.4068 1.0919 1.1032 1.1031 1.1031 1.4428 1.0908 1.1058 1.1058 1.0992 1.1067 1.1067 1.0993</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.001|-DE/DX =   -0.0016|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =   -0.0004|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0004|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0004|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0007|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">7 8 11 6 6 7 5 5 9 1 1 5 2 2 5 6 6 11 7 7 11 3 3 9 6 6 6 19 19 20 8 8 14 1 1 4 2 2 2 23 23 24 3 3 3 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">14 15 16 7 8 8 9 12 12 5 10 10 5 13 13 11 17 17 11 18 18 9 10 10 19 20 21 20 21 21 14 22 22 4 13 13 23 24 25 24 25 25 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">121.7518 118.4686 117.5429 117.9307 126.4725 115.5968 118.7636 123.7314 117.5051 122.9002 114.2647 122.8351 115.9435 122.2566 121.7999 121.9737 120.25 117.7763 118.2253 118.0379 123.7368 115.1515 124.5768 120.2717 111.5783 109.8393 111.6053 108.6991 106.2792 108.7145 123.0144 121.9757 115.0099 116.4325 114.9368 128.6307 110.9056 110.9295 104.7172 109.9743 110.1089 110.0974 111.0913 111.0773 105.0791 109.7049 109.9004 109.8996</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0005|-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 =   -0.0003|-DE/DX =    0.0003|-DE/DX =   -0.0004|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =   -0.0003|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =   -0.0003|-DE/DX =    0.0007|-DE/DX =    0.0|-DE/DX =   -0.0007|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">14 14 7 7 15 15 8 8 8 16 16 11 11 11 7 7 8 8 6 6 8 8 6 6 7 7 5 5 12 12 5 5 5 9 9 9 1 1 5 5 2 2 5 5 6 6 17 17 7 7 18 18 8 8 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">7 7 14 14 8 8 15 15 15 11 11 16 16 16 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 11 11 11 11 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="55">5 10 4 13 5 13 23 24 25 9 10 26 27 28 9 12 9 12 1 10 1 10 2 13 2 13 11 17 11 17 19 20 21 19 20 21 11 18 11 18 14 22 14 22 3 10 3 10 3 9 3 9 1 4 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="55">0.091 -179.9129 -180.1512 -0.1055 -179.8925 0.0899 61.1357 -61.384 179.8766 179.8987 -0.0865 61.2911 -61.1172 -179.9089 0.0481 -179.903 -179.9441 0.1049 179.9945 -0.0012 -0.0125 -180.0082 -0.0711 179.9464 179.9366 -0.0459 -0.052 179.9908 179.9021 -0.0551 59.32 179.9309 -59.4211 -120.6316 -0.0207 120.6273 179.9611 -0.0031 -0.0428 179.9929 -179.9551 0.0305 0.0262 180.0118 -179.9785 0.0074 -0.0204 179.9656 -179.9757 0.0398 -0.0136 -179.9982 0.0482 180.1005 -179.9384</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.436825"
                                 y3="-1.936301"
                                 z3="-0.289205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.110833"
                                 y3="1.857957"
                                 z3="-0.2754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.911294"
                                 y3="-0.039053"
                                 z3="0.201926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.376102"
                                 y3="-2.945351"
                                 z3="-0.51593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.209523"
                                 y3="0.481409"
                                 z3="-0.159924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.697885"
                                 y3="1.578389"
                                 z3="-0.026308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.335781"
                                 y3="-0.833998"
                                 z3="-0.167712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.64345"
                                 y3="0.577275"
                                 z3="-0.289392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.059094"
                                 y3="1.344532"
                                 z3="0.090401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.712121"
                                 y3="-1.086447"
                                 z3="-0.050263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.554821"
                                 y3="0.01526"
                                 z3="0.077557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.187843"
                                 y3="2.976875"
                                 z3="-0.011689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.438018"
                                 y3="-0.532586"
                                 z3="-0.413352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.896975"
                                 y3="-1.850993"
                                 z3="-0.421948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.54546"
                                 y3="2.071604"
                                 z3="-0.399358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.548911"
                                 y3="-1.344903"
                                 z3="0.203382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.770821"
                                 y3="2.160958"
                                 z3="0.193146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.061185"
                                 y3="-2.113878"
                                 z3="-0.063331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.52975"
                                 y3="3.129139"
                                 z3="0.813262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.979118"
                                 y3="3.729364"
                                 z3="0.095949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.365928"
                                 y3="3.207211"
                                 z3="-0.93844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.519472"
                                 y3="-0.482788"
                                 z3="-0.512186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.068903"
                                 y3="1.608943"
                                 z3="0.443123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.901115"
                                 y3="1.689681"
                                 z3="-1.361357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.610928"
                                 y3="3.166192"
                                 z3="-0.356523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.367264"
                                 y3="-1.854247"
                                 z3="-0.747826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.199045"
                                 y3="-1.934294"
                                 z3="1.056281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.607401"
                                 y3="-1.075352"
                                 z3="0.314019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 12 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.12599999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H12O4/c1-7-4-8(14-2)5-10-12(7)9(15-3)6-11(13)16-10/h4-6H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,16,15,9,10,13,6,11,8,7,14,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:28OOOO1C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s6;s7;s3s9s10;s6;s8;s1s4s13;s2;s3;s9;s10;s12;s12;s12;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 4.147154 0.000000 4.769371 6.331864 0.000000 2.197813 4.816637 6.963708 0.000000 2.431810 2.350149 4.169286 4.069827 0.000000 3.702665 2.833567 3.604748 5.491207 1.429898 0.000000 1.351574 3.639250 3.681421 3.454472 1.423978 2.443507 0.000000 2.788191 1.363374 5.610386 3.605134 1.442948 2.559940 2.433897 0.000000 4.139756 4.217310 2.314604 6.200137 2.440137 1.386074 2.789699 3.800231 0.000000 2.323212 4.830650 2.448876 4.515079 2.482522 2.851421 1.404221 3.753000 2.459641 0.000000 3.590689 5.028761 1.363245 5.781993 2.813412 2.429480 2.388626 4.251587 1.418758 1.392925 0.000000 4.960496 2.570104 4.796409 6.473085 2.531249 1.488664 3.816934 3.031309 2.485266 4.339988 3.792323 0.000000 2.447571 2.416770 6.398117 2.415738 2.461423 3.799988 2.800919 1.370582 4.899118 4.202648 5.046738 4.401454 0.000000 1.468651 3.718000 6.116235 1.198338 2.890718 4.318621 2.466600 2.445063 5.111200 3.707864 4.852926 5.274760 1.425131 0.000000 5.073367 1.455735 7.773004 5.152749 3.703313 4.288170 4.853887 2.421312 5.672700 6.143070 6.455186 3.861004 2.829917 4.254971 0.000000 5.044795 7.405386 1.453204 7.143854 5.109804 4.840330 4.260188 6.502533 3.666744 2.859810 2.417079 6.143528 7.060977 6.495892 8.806512 0.000000 5.225819 4.913440 2.478065 7.284778 3.439185 2.164396 3.876777 4.714518 1.087963 3.424286 2.159638 2.716515 5.895339 6.185662 6.344640 3.931001 0.000000 2.514479 5.764216 2.792519 4.537148 3.449777 3.936089 2.150815 4.584510 3.461826 1.085187 2.190149 5.424744 4.781823 3.983057 7.004687 2.617487 4.340920 0.000000 5.184858 2.302371 5.489448 6.486540 2.839033 2.148672 4.173477 2.994693 3.226370 4.852095 4.444332 1.103933 4.307470 5.310062 3.418089 6.795719 3.495095 5.913593 0.000000 5.852606 3.631510 4.775966 7.495580 3.468076 2.172725 4.616023 4.118497 2.617977 4.873470 4.034569 1.097243 5.486385 6.299247 4.844100 6.205091 2.383179 5.944722 1.775244 0.000000 5.184809 2.303216 5.489380 6.486396 2.839110 2.148661 4.173462 2.994977 3.226270 4.852076 4.444274 1.103895 4.307593 5.310019 3.419011 6.795671 3.494900 5.913601 1.761077 1.775318 0.000000 3.415426 2.742156 7.478178 2.715055 3.465476 4.719177 3.886513 2.166294 5.901068 5.286525 6.123143 5.095483 1.087102 2.124294 2.557015 8.145802 6.859641 5.831437 4.872501 6.192686 4.872640 0.000000 5.128065 2.100553 8.152154 4.952469 4.065687 4.789944 5.073689 2.735642 6.143832 6.397562 6.822550 4.494216 2.824798 4.175737 1.094451 9.113144 6.866515 7.189845 3.869574 5.486277 4.263238 2.364282 0.000000 5.128212 2.100650 8.152675 4.952164 4.065860 4.790151 5.073956 2.735618 6.144170 6.397990 6.822996 4.494224 2.824506 4.175576 1.094439 9.113729 6.866827 7.190338 4.262289 5.486412 3.870310 2.363549 1.814062 0.000000 6.009567 1.992070 8.195687 6.237080 4.337772 4.603915 5.622605 3.252379 5.972214 6.820087 6.937814 3.819085 3.880709 5.302269 1.097380 9.340581 6.483776 7.754867 3.295971 4.646549 3.297019 3.653444 1.809475 1.809416 0.000000 4.826628 7.481269 2.098777 6.835003 5.171837 5.076211 4.198845 6.500088 4.032674 2.850596 2.731531 6.430334 6.940499 6.272711 8.839963 1.094177 4.422209 2.419492 7.159042 6.585454 6.932373 8.008560 9.196791 9.016759 9.434483 0.000000 4.827176 7.481250 2.098729 6.835689 5.172064 5.076324 4.199240 6.500274 4.032743 2.850978 2.731691 6.430387 6.940837 6.273242 8.839879 1.094178 4.422207 2.419964 6.932454 6.585377 7.159118 8.008899 9.016067 9.197324 9.434334 1.813700 0.000000 6.134964 8.277853 1.990794 8.241482 6.040259 5.591199 5.299084 7.461241 4.300736 3.912292 3.250168 6.774824 8.096446 7.580167 9.705004 1.097861 4.305171 3.714374 7.455978 6.674867 7.455847 9.183330 10.042558 10.043115 10.169460 1.808904 1.808923 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
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                            size="184">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="184">1.13236 0.85924 0.95290 0.89536 1.05057 1.16447 1.22771 0.20068 0.31639 0.45258 1.13230 0.85932 0.94615 0.89386 1.05748 1.10823 1.28348 0.22219 0.29830 0.46962 1.13228 0.85938 0.94466 0.88910 1.03951 1.11635 1.29705 0.21793 0.28148 0.47026 1.13243 0.85921 0.97474 0.83186 1.26290 1.11086 1.04193 0.38062 0.21780 0.36058 1.17415 0.81383 0.73888 0.48203 0.89534 0.91020 0.86887 -0.05734 -0.09355 0.24647 1.17438 0.81382 0.75996 0.37179 0.92997 0.91413 0.74654 -0.17562 -0.20732 0.19321 1.17438 0.81369 0.77418 0.32348 0.91078 0.85234 0.79587 -0.03766 -0.02346 0.18279 1.17445 0.81375 0.78128 0.27491 0.94407 0.81887 0.78062 -0.11280 -0.02107 0.18929 1.17427 0.81400 0.74403 0.57214 0.93180 0.91078 0.81514 0.17176 0.24744 0.25212 1.17418 0.81407 0.73749 0.55410 0.90105 0.93972 0.84869 0.13836 0.17530 0.28496 1.17444 0.81394 0.78228 0.28615 0.77919 0.97648 0.79179 -0.04525 -0.13985 0.19326 1.17416 0.81423 0.72502 0.72402 0.94263 0.87600 0.92962 0.22542 0.16364 0.23566 1.17412 0.81416 0.73365 0.52271 0.94359 0.88460 0.88363 0.18045 0.05853 0.31251 1.17454 0.81381 0.80121 0.20559 0.76725 0.94201 0.78071 0.13582 0.11268 0.15501 1.17433 0.81425 0.75211 0.68913 0.69264 0.97638 0.97875 0.05589 0.21937 0.18368 1.17433 0.81427 0.75231 0.68544 0.91520 0.75841 0.97689 0.19012 0.08501 0.18420 0.51389 0.21699 0.51189 0.20333 0.50699 0.25452 0.51639 0.25524 0.50701 0.25453 0.51017 0.23461 0.51459 0.24680 0.51460 0.24681 0.51380 0.23823 0.51594 0.25351 0.51594 0.25351 0.51370 0.23984</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.6016 4.3153 0.2507</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.3643</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-72.9545 -100.1287 -94.3524</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-23.9211 0.8186 -3.1988</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.1907 -10.9835 -5.2072 -23.9211 0.8186 -3.1988</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-20.5662 43.3864 40.8563 29.2072 4.4437 12.5348 -12.9458 -8.3085 21.7574 7.0879</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2826.7908 -1777.6675 -154.9292 -200.1231 -108.9379 -31.0039 -49.6276 -139.2686 -21.3513 -794.6716 -578.6714 -307.1441 -35.5929 -55.6474 29.3540</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.428986"
                                 y3="-1.95215"
                                 z3="-0.287735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.198528"
                                 y3="1.870266"
                                 z3="-0.283897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.987733"
                                 y3="-0.044219"
                                 z3="0.206704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.488644"
                                 y3="-2.970355"
                                 z3="-0.529305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.201651"
                                 y3="0.517728"
                                 z3="-0.158115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.706717"
                                 y3="1.631683"
                                 z3="-0.02437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.352542"
                                 y3="-0.802655"
                                 z3="-0.164383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.653199"
                                 y3="0.592968"
                                 z3="-0.290488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.08148"
                                 y3="1.372136"
                                 z3="0.091538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.735018"
                                 y3="-1.051955"
                                 z3="-0.046293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.601086"
                                 y3="0.049218"
                                 z3="0.081984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.26226"
                                 y3="3.084856"
                                 z3="0.000129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.437862"
                                 y3="-0.548446"
                                 z3="-0.414986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.888932"
                                 y3="-1.882769"
                                 z3="-0.422853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.657524"
                                 y3="2.0106"
                                 z3="-0.411591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.580669"
                                 y3="-1.387737"
                                 z3="0.205375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.791613"
                                 y3="2.198113"
                                 z3="0.193947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.072328"
                                 y3="-2.090336"
                                 z3="-0.060298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.435423"
                                 y3="3.281774"
                                 z3="0.831666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.14036"
                                 y3="3.743079"
                                 z3="0.111834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.272331"
                                 y3="3.361744"
                                 z3="-0.924218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.522889"
                                 y3="-0.495542"
                                 z3="-0.514276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.176819"
                                 y3="1.512425"
                                 z3="0.427988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.011476"
                                 y3="1.596369"
                                 z3="-1.373791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.837835"
                                 y3="3.094346"
                                 z3="-0.377777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.373587"
                                 y3="-1.913504"
                                 z3="-0.746203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.203925"
                                 y3="-1.989866"
                                 z3="1.054023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.662083"
                                 y3="-1.223173"
                                 z3="0.314294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 12 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.12599999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H12O4/c1-7-4-8(14-2)5-10-12(7)9(15-3)6-11(13)16-10/h4-6H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,16,15,9,10,13,6,11,8,7,14,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:28OOOO1C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s6;s7;s3s9s10;s6;s8;s1s4s13;s2;s3;s9;s10;s12;s12;s12;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 4.212145 0.000000 4.836536 6.494287 0.000000 2.310257 4.855513 7.144749 0.000000 2.483704 2.415098 4.242619 4.187463 0.000000 3.768692 2.926555 3.691491 5.625304 1.443577 0.000000 1.395472 3.696857 3.731962 3.592274 1.431985 2.463949 0.000000 2.824240 1.388855 5.698536 3.667735 1.459512 2.592093 2.446766 0.000000 4.182962 4.325223 2.377630 6.334723 2.450516 1.403842 2.790061 3.834172 0.000000 2.356175 4.905978 2.480778 4.663999 2.495415 2.873986 1.409729 3.774310 2.452601 0.000000 3.650138 5.146492 1.395376 5.949526 2.851751 2.470656 2.417092 4.305037 1.421335 1.406809 0.000000 5.092360 2.758873 4.869592 6.671834 2.613504 1.519821 3.892038 3.156414 2.500265 4.391398 3.833002 0.000000 2.454009 2.434057 6.475261 2.425137 2.490652 3.846286 2.813144 1.390692 4.936563 4.219287 5.098547 4.545753 0.000000 1.467826 3.768346 6.189652 1.246527 2.946081 4.387203 2.501532 2.490455 5.159766 3.736986 4.914031 5.429903 1.442845 0.000000 5.112943 1.471281 7.940688 5.117622 3.773059 4.397740 4.904707 2.457980 5.796287 6.212262 6.577297 4.085126 2.834838 4.276256 0.000000 5.065408 7.537339 1.468542 7.281457 5.160766 4.917030 4.284401 6.559739 3.725024 2.876424 2.449247 6.220520 7.095704 6.518854 8.932926 0.000000 5.275316 5.023677 2.541439 7.424101 3.450692 2.171474 3.883565 4.750528 1.094081 3.425937 2.160228 2.687286 5.938164 6.240316 6.480217 4.007389 0.000000 2.515431 5.828943 2.815433 4.668711 3.461582 3.964796 2.150957 4.597027 3.465812 1.091883 2.208511 5.482938 4.779648 3.983228 7.054948 2.618397 4.355778 0.000000 5.352295 2.519003 5.569301 6.719902 2.945211 2.181762 4.277332 3.157829 3.244890 4.925732 4.497981 1.103174 4.498276 5.509901 3.680150 6.881697 3.463347 5.995330 0.000000 5.920992 3.848663 4.739214 7.658390 3.503820 2.159767 4.621759 4.229543 2.550978 4.834353 3.972306 1.103084 5.612344 6.411917 5.127880 6.178167 2.262808 5.909901 1.792779 0.000000 5.354169 2.518879 5.570252 6.720378 2.946241 2.182057 4.279023 3.158247 3.245108 4.927570 4.499088 1.103120 4.498714 5.510869 3.680748 6.883688 3.462959 5.997413 1.765255 1.792908 0.000000 3.427136 2.721039 7.558633 2.682273 3.490585 4.759691 3.903295 2.175012 5.938365 5.307936 6.177003 5.235573 1.090844 2.145361 2.511855 8.184226 6.901470 5.835744 5.060842 6.332758 5.060912 0.000000 5.153813 2.132713 8.314566 4.884840 4.139432 4.905891 5.121095 2.780336 6.268906 6.461486 6.942672 4.728745 2.825202 4.181591 1.105775 9.227897 7.005997 7.229809 4.158316 5.774787 4.526971 2.312448 0.000000 5.158075 2.132995 8.317261 4.887448 4.141992 4.907497 5.124709 2.782414 6.270692 6.465142 6.945425 4.729490 2.827685 4.184959 1.105757 9.231663 7.007276 7.233929 4.526895 5.775540 4.159311 2.313779 1.811296 0.000000 6.090606 2.048051 8.451729 6.214811 4.461955 4.787195 5.726379 3.322220 6.182601 6.954019 7.137499 4.117486 3.902723 5.345272 1.099163 9.555121 6.714141 7.868402 3.615839 5.044106 3.617032 3.606261 1.807385 1.807243 0.000000 4.824562 7.597588 2.133341 6.946524 5.214359 5.151245 4.212042 6.543105 4.092798 2.862549 2.771269 6.514877 6.954777 6.270937 8.944792 1.106713 4.504655 2.407806 7.253080 6.571675 7.031678 8.026129 9.285750 9.111661 9.625059 0.000000 4.823443 7.594870 2.133127 6.946853 5.212140 5.148690 4.210360 6.540997 4.090747 2.861096 2.769805 6.511545 6.953345 6.270210 8.941708 1.106661 4.502613 2.407387 7.025894 6.568090 7.251899 8.024725 9.104660 9.286989 9.621287 1.809815 0.000000 6.164006 8.468555 2.050600 8.378464 6.134924 5.728923 5.347634 7.561580 4.427863 3.947300 3.323049 6.914905 8.160650 7.615529 9.891374 1.099274 4.467581 3.711958 7.598803 6.719422 7.600833 9.250929 10.212758 10.216516 10.457934 1.805944 1.805891 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7860683 0.3783608 0.2566838</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= 179 179 179 179 179 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 7260 NPrTT= 37500 LenC2= 6594 LenP2D= 22068.</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= 184 RedAO= T EigKep= 3.38D-04 NBF= 184</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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= 178 178 178 178 178 MxSgAt= 28 MxSgA2= 28.</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">-764.099428741193</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.179633177259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.080204436066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.206050634605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026417457346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.967299484381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.238751150223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.368975020714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.401675536333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.383659161521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014684140806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.386463512936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002804351415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.386731897383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000268384447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.386776435058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044537675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.386781929099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005494041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.386907071101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000125142002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.386906926751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000144350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.386907367664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000440913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.386907424817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000057153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.386907448074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.386907448855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.386907448924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.386907448934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.386907448918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</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">-764.386907449</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.617831979853e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.954642818852e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.344368256207e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=148136812.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122382 IEndB=      122382 NGot=   939524096 MDV=   794553005</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   794553005 LenY=   794518708</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=  17020 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.36671917e-01 1.69778727e+00 9.86145728e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003265442 -0.008321843 -0.000609817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008055888 0.003861216 -0.000576581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015748223 0.002567034 0.001571466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.051396273 -0.063102577 -0.007643437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008009552 -0.008548470 0.000372148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005053646 0.003224607 -0.000363862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011822034 0.013171731 0.001715552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015016679 0.004218967 0.001556752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001847414 -0.004895250 -0.000428271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000125618 0.000457770 0.000024960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003426418 0.011854546 0.000206794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004433085 0.020094773 0.000516844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015966481 -0.006645349 -0.001801476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038857378 0.034662986 0.005159405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004451378 0.009791928 0.000860735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008396897 0.009887396 0.001241117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001874400 0.002330299 0.000289132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000672503 -0.004248955 -0.000119918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000642045 0.001442860 -0.000841743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006932480 -0.000575931 0.000613840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000424755 0.001315510 0.001031713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002827765 0.001568745 -0.000168018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006140265 -0.002193416 0.003634446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005393509 -0.001819866 -0.004889033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007650452 0.001150186 -0.000661582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000223499 -0.006614544 -0.004993736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000676443 -0.007043415 0.004333263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003186874 -0.007590936 -0.000030694</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.063102577</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012069187</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-764.402684817789</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.402729605272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044787483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.402690298087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000039307186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.402759725983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069427897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.402761039920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001313937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.402761136168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000096248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.402761150892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.402761152513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.402761152594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.402761152616</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">-764.402761153</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.608464987706e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.919925215102e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.327540475843e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=148136812.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122382 IEndB=      122382 NGot=   939524096 MDV=   794553005</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   794553005 LenY=   794518708</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=  17020 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="184">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="184">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="184">-18.823399 -18.812081 -18.807693 -18.745491 -10.023058 -10.002135 -9.987484 -9.981886 -9.971302 -9.959729 -9.938302 -9.935257 -9.917835 -9.915242 -9.909357 -9.894091 -1.005195 -0.999558 -0.983834 -0.936400 -0.797697 -0.752299 -0.712761 -0.701127 -0.676671 -0.650045 -0.630692 -0.591422 -0.570083 -0.542733 -0.505857 -0.490147 -0.487788 -0.460161 -0.451501 -0.438198 -0.424021 -0.415282 -0.405480 -0.404669 -0.391720 -0.380656 -0.375741 -0.371380 -0.357692 -0.347484 -0.343429 -0.336072 -0.335480 -0.312185 -0.300877 -0.299435 -0.297452 -0.268137 -0.232607 -0.222581 -0.217326 -0.198938 -0.085061 -0.044189 -0.028144 0.019968 0.033138 0.041507 0.063346 0.076696 0.083653 0.094519 0.104944 0.111695 0.117913 0.134304 0.139193 0.149160 0.149954 0.160532 0.162296 0.166672 0.175002 0.175252 0.183540 0.185054 0.207169 0.210880 0.223579 0.228474 0.228810 0.247235 0.251588 0.261413 0.264302 0.266202 0.278101 0.286021 0.294709 0.303577 0.311057 0.313252 0.321270 0.341457 0.344743 0.346735 0.353907 0.360141 0.369569 0.376624 0.382816 0.387326 0.411021 0.424034 0.434571 0.442218 0.449914 0.451910 0.468776 0.470289 0.486440 0.511843 0.524880 0.552326 0.563419 0.574353 0.588714 0.613987 0.637336 0.680385 0.690470 0.715304 0.736602 0.752275 0.771361 0.774205 0.787542 0.802325 0.817031 0.833623 0.838127 0.848705 0.892770 0.900254 0.905523 0.924614 0.966093 0.986303 0.994276 1.026603 1.027320 1.042680 1.044484 1.058693 1.073267 1.085772 1.101027 1.108502 1.129878 1.159466 1.163628 1.189718 1.198242 1.257140 1.306643 1.362996 1.392221 1.432242 1.669909 1.719062 1.798350 1.802409 22.243166 22.459585 22.494532 22.502480 22.510430 22.562851 22.598690 22.642544 22.671867 22.708570 22.719959 22.787349 41.514641 41.525675 41.557716 41.576307</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="184">29.115967 29.114797 29.116320 29.116922 15.956972 15.955931 15.954508 15.956513 15.958084 15.958198 15.955872 15.952601 15.952606 15.952507 15.953078 15.955502 2.482451 2.563515 2.545423 2.728083 1.627155 1.714640 1.631520 1.755005 1.655317 1.655764 1.528108 1.800871 1.822718 1.601943 1.626095 1.473653 1.580797 1.696210 1.527259 1.196131 1.179500 1.415971 1.371006 1.330462 1.288408 1.530436 1.061177 1.677911 2.078987 1.475667 1.216448 1.472434 1.548986 1.687592 2.175323 2.121541 2.153017 1.803756 1.931285 2.472644 1.542769 1.748893 1.953320 1.612693 1.848495 1.998940 1.968277 1.970714 2.321245 1.445014 1.206276 1.426874 1.250630 1.992533 1.839771 1.551737 1.423291 1.475175 1.171115 1.170426 1.430208 1.854862 1.026012 1.429434 2.243706 1.427648 2.046223 1.082012 1.116801 1.522263 1.866877 1.494445 1.290838 1.365959 1.576614 1.752154 1.582233 1.792621 1.538866 1.319907 1.868942 2.057229 1.838974 1.652768 1.411385 2.215500 1.695439 1.414593 1.863446 2.106269 1.469508 2.183206 2.627524 2.441559 1.504599 1.498897 2.149677 1.951929 1.474011 2.119925 2.273429 2.012848 2.549893 1.602029 2.638658 2.903596 2.927863 3.118319 2.475382 1.982425 2.381392 2.645273 2.710264 2.301874 2.742795 2.359741 2.727838 2.431311 2.688228 2.882032 2.711701 2.841383 2.871573 2.647920 2.686291 2.745940 2.893348 2.850838 2.798729 2.501751 2.920104 2.495812 2.650432 2.770180 2.788723 2.791302 2.858786 2.584645 2.871567 2.906385 2.890202 3.015457 2.903515 2.976054 2.887703 2.897621 3.025893 2.995951 5.189946 5.358389 5.425381 5.423907 57.409788 57.405601 57.392250 57.391776 57.402498 57.405655 57.409704 57.391304 57.400850 57.396921 57.395187 57.383789 105.846034 105.842856 105.841494 105.840134</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.608464987706D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT959.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-10T10:57:24.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O O O C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.252252 -0.270940 -0.247992 -0.172939 0.021122 0.479127 0.233620 0.356628 -0.633482 -0.567908 0.387574 -0.810405 -0.507945 0.111350 -0.536542 -0.536185 0.269121 0.284787 0.238497 0.228368 0.238461 0.255221 0.238608 0.238586 0.247965 0.230545 0.230549 0.246461</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="53">-10.00213 -9.98748 -9.98189 -9.97130 -9.95973 -9.93830 -9.93526 -9.91783 -9.91524 -9.90936 -9.89409 -1.00519 -0.99956 -0.98383 -0.93640 -0.79770 -0.75230 -0.71276 -0.70113 -0.67667 -0.65005 -0.63069 -0.59142 -0.57008 -0.54273 -0.50586 -0.49015 -0.48779 -0.46016 -0.45150 -0.43820 -0.42402 -0.41528 -0.40548 -0.40467 -0.39172 -0.38066 -0.37574 -0.37138 -0.35769 -0.34748 -0.34343 -0.33607 -0.33548 -0.31218 -0.30088 -0.29944 -0.29745 -0.26814 -0.23261 -0.22258 -0.21733 -0.19894</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="126">-0.08506 -0.04419 -0.02814 0.01997 0.03314 0.04151 0.06335 0.07670 0.08365 0.09452 0.10494 0.11170 0.11791 0.13430 0.13919 0.14916 0.14995 0.16053 0.16230 0.16667 0.17500 0.17525 0.18354 0.18505 0.20717 0.21088 0.22358 0.22847 0.22881 0.24723 0.25159 0.26141 0.26430 0.26620 0.27810 0.28602 0.29471 0.30358 0.31106 0.31325 0.32127 0.34146 0.34474 0.34673 0.35391 0.36014 0.36957 0.37662 0.38282 0.38733 0.41102 0.42403 0.43457 0.44222 0.44991 0.45191 0.46878 0.47029 0.48644 0.51184 0.52488 0.55233 0.56342 0.57435 0.58871 0.61399 0.63734 0.68038 0.69047 0.71530 0.73660 0.75228 0.77136 0.77420 0.78754 0.80233 0.81703 0.83362 0.83813 0.84871 0.89277 0.90025 0.90552 0.92461 0.96609 0.98630 0.99428 1.02660 1.02732 1.04268 1.04448 1.05869 1.07327 1.08577 1.10103 1.10850 1.12988 1.15947 1.16363 1.18972 1.19824 1.25714 1.30664 1.36300 1.39222 1.43224 1.66991 1.71906 1.79835 1.80241 22.24317 22.45959 22.49453 22.50248 22.51043 22.56285 22.59869 22.64254 22.67187 22.70857 22.71996 22.78735 41.51464 41.52568 41.55772 41.57631</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="184">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="184">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="184">-18.82340 -18.81208 -18.80769 -18.74549 -10.02306 -10.00213 -9.98748 -9.98189 -9.97130 -9.95973 -9.93830 -9.93526 -9.91783 -9.91524 -9.90936 -9.89409 -1.00519 -0.99956 -0.98383 -0.93640 -0.79770 -0.75230 -0.71276 -0.70113 -0.67667 -0.65005 -0.63069 -0.59142 -0.57008 -0.54273 -0.50586 -0.49015 -0.48779 -0.46016 -0.45150 -0.43820 -0.42402 -0.41528 -0.40548 -0.40467 -0.39172 -0.38066 -0.37574 -0.37138 -0.35769 -0.34748 -0.34343 -0.33607 -0.33548 -0.31218 -0.30088 -0.29944 -0.29745 -0.26814 -0.23261 -0.22258 -0.21733 -0.19894 -0.08506 -0.04419 -0.02814 0.01997 0.03314 0.04151 0.06335 0.07670 0.08365 0.09452 0.10494 0.11170 0.11791 0.13430 0.13919 0.14916 0.14995 0.16053 0.16230 0.16667 0.17500 0.17525 0.18354 0.18505 0.20717 0.21088 0.22358 0.22847 0.22881 0.24723 0.25159 0.26141 0.26430 0.26620 0.27810 0.28602 0.29471 0.30358 0.31106 0.31325 0.32127 0.34146 0.34474 0.34673 0.35391 0.36014 0.36957 0.37662 0.38282 0.38733 0.41102 0.42403 0.43457 0.44222 0.44991 0.45191 0.46878 0.47029 0.48644 0.51184 0.52488 0.55233 0.56342 0.57435 0.58871 0.61399 0.63734 0.68038 0.69047 0.71530 0.73660 0.75228 0.77136 0.77420 0.78754 0.80233 0.81703 0.83362 0.83813 0.84871 0.89277 0.90025 0.90552 0.92461 0.96609 0.98630 0.99428 1.02660 1.02732 1.04268 1.04448 1.05869 1.07327 1.08577 1.10103 1.10850 1.12988 1.15947 1.16363 1.18972 1.19824 1.25714 1.30664 1.36300 1.39222 1.43224 1.66991 1.71906 1.79835 1.80241 22.24317 22.45959 22.49453 22.50248 22.51043 22.56285 22.59869 22.64254 22.67187 22.70857 22.71996 22.78735 41.51464 41.52568 41.55772 41.57631</array>
                        <matrix cols="184"
                                dataType="xsd:double"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="184">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</array>
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                               delimiter="|"
                               dictRef="x:label"
                               size="184">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="184">1.13240 0.85924 0.95292 0.90535 1.04082 1.14706 1.23134 0.21256 0.31975 0.45773 1.13233 0.85934 0.94565 0.90419 1.03657 1.10860 1.28561 0.21357 0.31499 0.47082 1.13234 0.85935 0.94667 0.90129 1.02894 1.09931 1.29987 0.23637 0.27791 0.47452 1.13253 0.85914 0.97761 0.85853 1.22182 1.11293 1.03998 0.37740 0.25720 0.37679 1.17421 0.81386 0.73940 0.49814 0.88874 0.90337 0.85805 -0.07836 -0.13429 0.24494 1.17443 0.81386 0.75724 0.41456 0.91521 0.90394 0.74382 -0.17119 -0.18795 0.19406 1.17443 0.81371 0.77012 0.37145 0.89887 0.83105 0.80174 -0.02572 -0.03024 0.19082 1.17451 0.81378 0.77865 0.32330 0.92567 0.81112 0.77675 -0.11695 -0.00472 0.19451 1.17431 0.81401 0.74518 0.57463 0.92461 0.91061 0.80658 0.15660 0.23857 0.25579 1.17422 0.81407 0.73911 0.56260 0.89552 0.93913 0.83634 0.12985 0.16408 0.28147 1.17448 0.81397 0.77923 0.31014 0.76826 0.96670 0.79175 -0.03622 -0.13239 0.19561 1.17419 0.81427 0.72534 0.72624 0.94311 0.85684 0.93300 0.22559 0.15675 0.23806 1.17419 0.81415 0.73680 0.53763 0.93986 0.87790 0.86396 0.17496 0.04829 0.31109 1.17461 0.81388 0.79846 0.24127 0.75953 0.92405 0.76649 0.13178 0.10519 0.16456 1.17436 0.81428 0.74949 0.69434 0.68156 0.97968 0.97165 0.05557 0.22922 0.18663 1.17435 0.81431 0.74924 0.69123 0.92515 0.74073 0.96926 0.20001 0.08234 0.18832 0.51179 0.22885 0.50886 0.20842 0.50714 0.25177 0.51371 0.26233 0.50716 0.25168 0.50913 0.23655 0.51016 0.25275 0.51017 0.25274 0.51251 0.23775 0.51115 0.25980 0.51117 0.25977 0.51259 0.23927</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O O O C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.259161 -0.271664 -0.256562 -0.213932 0.091963 0.442007 0.203758 0.323393 -0.600900 -0.536400 0.368469 -0.793389 -0.478844 0.120176 -0.536779 -0.534944 0.259363 0.282725 0.241094 0.223957 0.241157 0.254324 0.237099 0.237096 0.249748 0.229049 0.229057 0.248140</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.66266072e-01 1.74353444e+00 1.16074577e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">4.5380</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-25.0420 0.7255 -3.3038</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.0727 -10.6807 -5.3920 -25.0420 0.7255 -3.3038</array>
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                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2919.8387 -1827.1232 -157.7671 -262.0214 -112.4264 -48.1343 -52.4497 -146.2377 -22.8608 -818.0608 -603.2845 -315.9553 -41.1525 -58.8078 26.5405</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.712E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.954E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">11.9496638,-7.9408123,-4.0088514,-18.6181402,0.5393917,-2.4562631</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H12O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3662661 1.7435344 0.1160746</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.42898623"
                        y3="-1.95215048"
                        z3="-0.2877346">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.002472296 -0.000050431 -0.000196981</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000339802 -0.000160115 0.000019966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000455230 -0.000183170 -0.000059673</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000666198 0.000069137 0.000008340</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000038301 -0.000024124 -0.000005108</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000029805 0.000026685 0.000002769</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000963967 0.001037275 0.000151249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000848327 -0.000107884 -0.000085568</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000185253 0.000372468 0.000032616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000225849 -0.000308567 0.000002605</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000393733 -0.000118367 0.000036496</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000217298 -0.000403839 0.000006822</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000383673 0.000974192 0.000057503</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.002706322 -0.001184993 0.000051143</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000100995 -0.000133372 -0.000015277</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000061196 -0.000105005 -0.000002713</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000076722 -0.000143840 -0.000016346</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000097253 0.000067775 0.000017096</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000069946 0.000138908 0.000034732</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000226803 0.000154541 -0.000018490</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000061029 0.000139167 -0.000049371</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000048521 -0.000277709 -0.000000892</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000065078 0.000041608 -0.000018771</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000053302 0.000045550 0.000026289</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000002267 0.000017049 -0.000001976</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000058406 0.000071843 0.000040305</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000053523 0.000072324 -0.000018246</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000024870 -0.000027109 0.000001481</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.19852824"
                        y3="1.87026626"
                        z3="-0.28389675"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.98773257"
                        y3="-0.04421866"
                        z3="0.20670386"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.48864427"
                        y3="-2.97035527"
                        z3="-0.52930497"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.20165121"
                        y3="0.51772821"
                        z3="-0.15811488"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.70671684"
                        y3="1.63168266"
                        z3="-0.02437004"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.35254229"
                        y3="-0.80265504"
                        z3="-0.16438325"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.65319879"
                        y3="0.59296843"
                        z3="-0.29048842"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.08148016"
                        y3="1.3721363"
                        z3="0.09153771"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.73501814"
                        y3="-1.05195477"
                        z3="-0.04629254"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.60108623"
                        y3="0.04921846"
                        z3="0.08198361"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.26226049"
                        y3="3.08485638"
                        z3="0.00012936"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.43786156"
                        y3="-0.54844644"
                        z3="-0.41498566"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.88893197"
                        y3="-1.88276914"
                        z3="-0.42285347"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.65752428"
                        y3="2.01059987"
                        z3="-0.4115909"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.5806685"
                        y3="-1.38773716"
                        z3="0.2053747"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.7916132"
                        y3="2.19811277"
                        z3="0.19394717"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.07232777"
                        y3="-2.09033599"
                        z3="-0.0602984"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.43542327"
                        y3="3.28177409"
                        z3="0.83166606"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.14036048"
                        y3="3.74307929"
                        z3="0.11183417"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.27233128"
                        y3="3.36174398"
                        z3="-0.92421815"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.52288883"
                        y3="-0.49554193"
                        z3="-0.51427625"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.17681878"
                        y3="1.51242486"
                        z3="0.42798785"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.01147587"
                        y3="1.59636926"
                        z3="-1.37379088"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.83783545"
                        y3="3.0943456"
                        z3="-0.37777672"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.37358713"
                        y3="-1.91350413"
                        z3="-0.74620305"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.20392489"
                        y3="-1.989866"
                        z3="1.05402284"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.66208337"
                        y3="-1.22317336"
                        z3="0.31429359"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">208.12599999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H12O4/c1-7-4-8(14-2)5-10-12(7)9(15-3)6-11(13)16-10/h4-6H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,16,15,9,10,13,6,11,8,7,14,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:28OOOO1C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s6;s7;s3s9s10;s6;s8;s1s4s13;s2;s3;s9;s10;s12;s12;s12;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000185740</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-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">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H12O4)]</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="-0.42899"
                        y3="-1.95215"
                        z3="-0.28774"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.19853"
                        y3="1.87027"
                        z3="-0.2839"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.98773"
                        y3="-0.04422"
                        z3="0.2067"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.48864"
                        y3="-2.97036"
                        z3="-0.52931"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.20165"
                        y3="0.51773"
                        z3="-0.15812"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.70672"
                        y3="1.63168"
                        z3="-0.02437"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.35254"
                        y3="-0.80266"
                        z3="-0.16438"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.6532"
                        y3="0.59297"
                        z3="-0.29049"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.08148"
                        y3="1.37214"
                        z3="0.09154"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.73502"
                        y3="-1.05195"
                        z3="-0.04629"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.60109"
                        y3="0.04922"
                        z3="0.08198"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.26226"
                        y3="3.08486"
                        z3="0.00013"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.43786"
                        y3="-0.54845"
                        z3="-0.41499"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.88893"
                        y3="-1.88277"
                        z3="-0.42285"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.65752"
                        y3="2.0106"
                        z3="-0.41159"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.58067"
                        y3="-1.38774"
                        z3="0.20538"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.79161"
                        y3="2.19811"
                        z3="0.19395"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.07233"
                        y3="-2.09034"
                        z3="-0.0603"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.43542"
                        y3="3.28177"
                        z3="0.83167"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.14036"
                        y3="3.74308"
                        z3="0.11183"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.27233"
                        y3="3.36174"
                        z3="-0.92422"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.52289"
                        y3="-0.49554"
                        z3="-0.51428"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.17682"
                        y3="1.51243"
                        z3="0.42799"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.01148"
                        y3="1.59637"
                        z3="-1.37379"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.83784"
                        y3="3.09435"
                        z3="-0.37778"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.37359"
                        y3="-1.9135"
                        z3="-0.7462"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.20392"
                        y3="-1.98987"
                        z3="1.05402"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.66208"
                        y3="-1.22317"
                        z3="0.31429"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
               </bondArray>
               <formula concise="C 12 H 12 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">208.12599999999992</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/C12H12O4/c1-7-4-8(14-2)5-10-12(7)9(15-3)6-11(13)16-10/h4-6H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,16,15,9,10,13,6,11,8,7,14,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:28OOOO1C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s6;s7;s3s9s10;s6;s8;s1s4s13;s2;s3;s9;s10;s12;s12;s12;s13;s15;s15;s15;s16;s16;s16;/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-1509.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=000185740-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">000185740</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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 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="28">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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">0.002668 0.000496 0.012154 0.003134</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.779836e-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">1067.1355109839</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">184</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">432</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">184</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">58</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.428986"
                                 y3="-1.95215"
                                 z3="-0.287735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.198528"
                                 y3="1.870266"
                                 z3="-0.283897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.987733"
                                 y3="-0.044219"
                                 z3="0.206704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.488644"
                                 y3="-2.970355"
                                 z3="-0.529305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.201651"
                                 y3="0.517728"
                                 z3="-0.158115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.706717"
                                 y3="1.631683"
                                 z3="-0.02437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.352542"
                                 y3="-0.802655"
                                 z3="-0.164383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.653199"
                                 y3="0.592968"
                                 z3="-0.290488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.08148"
                                 y3="1.372136"
                                 z3="0.091538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.735018"
                                 y3="-1.051955"
                                 z3="-0.046293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.601086"
                                 y3="0.049218"
                                 z3="0.081984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.26226"
                                 y3="3.084856"
                                 z3="0.000129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.437862"
                                 y3="-0.548446"
                                 z3="-0.414986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.888932"
                                 y3="-1.882769"
                                 z3="-0.422853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.657524"
                                 y3="2.0106"
                                 z3="-0.411591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.580669"
                                 y3="-1.387737"
                                 z3="0.205375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.791613"
                                 y3="2.198113"
                                 z3="0.193947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.072328"
                                 y3="-2.090336"
                                 z3="-0.060298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.435423"
                                 y3="3.281774"
                                 z3="0.831666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.14036"
                                 y3="3.743079"
                                 z3="0.111834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.272331"
                                 y3="3.361744"
                                 z3="-0.924218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.522889"
                                 y3="-0.495542"
                                 z3="-0.514276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.176819"
                                 y3="1.512425"
                                 z3="0.427988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.011476"
                                 y3="1.596369"
                                 z3="-1.373791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.837835"
                                 y3="3.094346"
                                 z3="-0.377777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.373587"
                                 y3="-1.913504"
                                 z3="-0.746203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.203925"
                                 y3="-1.989866"
                                 z3="1.054023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.662083"
                                 y3="-1.223173"
                                 z3="0.314294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 12 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.12599999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H12O4/c1-7-4-8(14-2)5-10-12(7)9(15-3)6-11(13)16-10/h4-6H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,16,15,9,10,13,6,11,8,7,14,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:28OOOO1C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s6;s7;s3s9s10;s6;s8;s1s4s13;s2;s3;s9;s10;s12;s12;s12;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 4.212144 0.000000 4.836536 6.494287 0.000000 2.310257 4.855513 7.144749 0.000000 2.483703 2.415098 4.242619 4.187462 0.000000 3.768692 2.926555 3.691491 5.625304 1.443577 0.000000 1.395471 3.696857 3.731963 3.592274 1.431985 2.463949 0.000000 2.824240 1.388855 5.698537 3.667734 1.459512 2.592094 2.446766 0.000000 4.182961 4.325223 2.377630 6.334722 2.450516 1.403842 2.790061 3.834172 0.000000 2.356175 4.905978 2.480779 4.663998 2.495415 2.873986 1.409729 3.774310 2.452601 0.000000 3.650137 5.146492 1.395376 5.949525 2.851751 2.470656 2.417092 4.305037 1.421335 1.406809 0.000000 5.092359 2.758872 4.869593 6.671833 2.613504 1.519820 3.892038 3.156414 2.500265 4.391398 3.833002 0.000000 2.454009 2.434057 6.475262 2.425137 2.490652 3.846287 2.813144 1.390691 4.936563 4.219287 5.098547 4.545752 0.000000 1.467826 3.768346 6.189653 1.246527 2.946080 4.387204 2.501531 2.490455 5.159765 3.736986 4.914031 5.429902 1.442846 0.000000 5.112943 1.471281 7.940688 5.117621 3.773059 4.397740 4.904706 2.457980 5.796287 6.212262 6.577297 4.085125 2.834837 4.276256 0.000000 5.065408 7.537339 1.468542 7.281457 5.160766 4.917030 4.284402 6.559740 3.725024 2.876424 2.449248 6.220520 7.095705 6.518855 8.932926 0.000000 5.275316 5.023677 2.541440 7.424101 3.450691 2.171473 3.883565 4.750529 1.094082 3.425938 2.160228 2.687286 5.938164 6.240316 6.480216 4.007390 0.000000 2.515431 5.828943 2.815433 4.668711 3.461582 3.964796 2.150958 4.597027 3.465812 1.091883 2.208511 5.482938 4.779649 3.983229 7.054948 2.618397 4.355778 0.000000 5.352295 2.519003 5.569301 6.719901 2.945211 2.181761 4.277331 3.157829 3.244889 4.925732 4.497980 1.103174 4.498276 5.509901 3.680150 6.881697 3.463346 5.995330 0.000000 5.920991 3.848663 4.739215 7.658389 3.503820 2.159766 4.621758 4.229543 2.550978 4.834353 3.972307 1.103084 5.612343 6.411916 5.127879 6.178167 2.262808 5.909901 1.792778 0.000000 5.354169 2.518879 5.570253 6.720378 2.946241 2.182057 4.279023 3.158248 3.245108 4.927569 4.499088 1.103119 4.498714 5.510869 3.680748 6.883688 3.462959 5.997413 1.765254 1.792907 0.000000 3.427136 2.721039 7.558634 2.682273 3.490586 4.759691 3.903295 2.175012 5.938365 5.307936 6.177002 5.235572 1.090844 2.145361 2.511856 8.184226 6.901470 5.835745 5.060842 6.332757 5.060912 0.000000 5.153813 2.132713 8.314567 4.884840 4.139432 4.905892 5.121095 2.780336 6.268906 6.461486 6.942672 4.728745 2.825202 4.181591 1.105775 9.227897 7.005997 7.229810 4.158316 5.774787 4.526971 2.312448 0.000000 5.158075 2.132995 8.317261 4.887447 4.141992 4.907497 5.124708 2.782414 6.270692 6.465142 6.945425 4.729489 2.827684 4.184958 1.105757 9.231663 7.007276 7.233929 4.526896 5.775540 4.159311 2.313779 1.811296 0.000000 6.090606 2.048051 8.451729 6.214811 4.461955 4.787195 5.726379 3.322220 6.182601 6.954019 7.137499 4.117485 3.902722 5.345272 1.099164 9.555121 6.714141 7.868402 3.615839 5.044105 3.617032 3.606261 1.807385 1.807244 0.000000 4.824562 7.597588 2.133340 6.946524 5.214359 5.151245 4.212043 6.543105 4.092798 2.862549 2.771269 6.514877 6.954777 6.270936 8.944792 1.106713 4.504655 2.407806 7.253079 6.571675 7.031677 8.026129 9.285750 9.111660 9.625058 0.000000 4.823443 7.594870 2.133127 6.946853 5.212140 5.148690 4.210360 6.540997 4.090747 2.861097 2.769804 6.511545 6.953345 6.270210 8.941707 1.106661 4.502613 2.407387 7.025894 6.568090 7.251899 8.024726 9.104660 9.286990 9.621287 1.809815 0.000000 6.164006 8.468554 2.050599 8.378464 6.134923 5.728922 5.347634 7.561579 4.427863 3.947300 3.323048 6.914904 8.160650 7.615529 9.891374 1.099273 4.467581 3.711958 7.598803 6.719422 7.600832 9.250929 10.212757 10.216516 10.457934 1.805944 1.805891 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H12O4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.243279"
                                 y3="2.074135"
                                 z3="0.001661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.510908"
                                 y3="-1.475515"
                                 z3="-0.000093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.897785"
                                 y3="-0.424597"
                                 z3="-0.001386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.157805"
                                 y3="3.367141"
                                 z3="-0.002148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.3448"
                                 y3="-0.407491"
                                 z3="-0.000275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.411172"
                                 y3="-1.637297"
                                 z3="-0.001081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.38177"
                                 y3="0.826476"
                                 z3="0.000713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.798993"
                                 y3="-0.282999"
                                 z3="-0.000519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.813319"
                                 y3="-1.568331"
                                 z3="-0.001895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.790318"
                                 y3="0.88416"
                                 z3="0.000898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.505818"
                                 y3="-0.327107"
                                 z3="-0.000852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.223651"
                                 y3="-3.018185"
                                 z3="-0.000025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.428337"
                                 y3="0.957141"
                                 z3="-0.000779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.705196"
                                 y3="2.205689"
                                 z3="-0.000274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.980931"
                                 y3="-1.414725"
                                 z3="0.002116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.666172"
                                 y3="0.826876"
                                 z3="0.001946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.410252"
                                 y3="-2.485219"
                                 z3="-0.002669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.263699"
                                 y3="1.868091"
                                 z3="0.001795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.867537"
                                 y3="-3.168039"
                                 z3="0.883121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.562741"
                                 y3="-3.791738"
                                 z3="0.000309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.868538"
                                 y3="-3.16944"
                                 z3="-0.882132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.514915"
                                 y3="1.053521"
                                 z3="-0.001153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.353224"
                                 y3="-0.900666"
                                 z3="0.907588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.356494"
                                 y3="-0.903702"
                                 z3="-0.903703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.303855"
                                 y3="-2.46538"
                                 z3="0.00433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.451689"
                                 y3="1.428306"
                                 z3="-0.901986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.449528"
                                 y3="1.424497"
                                 z3="0.907823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.720338"
                                 y3="0.515212"
                                 z3="0.002569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 12 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.12599999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H12O4/c1-7-4-8(14-2)5-10-12(7)9(15-3)6-11(13)16-10/h4-6H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,16,15,9,10,13,6,11,8,7,14,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:28OOOO1C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s6;s7;s3s9s10;s6;s8;s1s4s13;s2;s3;s9;s10;s12;s12;s12;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7860685 0.3783608 0.2566838</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= 7260 NPrTT= 37500 LenC2= 6594 LenP2D= 22068.</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= 184 RedAO= T EigKep= 3.38D-04 NBF= 184</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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= 178 179 179 179 179 MxSgAt= 28 MxSgA2= 28.</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">-764.121361414347</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.184941302134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063579887787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.189766729242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004825427107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.977392417475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.212374311766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.390985832967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.413593415492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.398865837527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007880004560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.402354338028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003488500501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.402634392769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000280054741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.402716858363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000082465594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.402725612892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008754529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.402699067950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000026544943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.402698897572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000170378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.402699469629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000572057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.402699502925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.402699539898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.402699541831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.402699541983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.402699542007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-764.402699542023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-764.402699542</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.608467469814e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.919926018785e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.327541061277e+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=148137116.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122686 IEndB=      122686 NGot=   939524096 MDV=   794552701</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   794552701 LenY=   794518404</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=  17020 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 939523628 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=148022808.</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= 17020 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 8.40D-15 1.15D-09 XBig12= 5.68D+02 1.81D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 8.40D-15 1.15D-09 XBig12= 1.91D+02 2.31D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 8.40D-15 1.15D-09 XBig12= 9.50D-01 1.04D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 8.40D-15 1.15D-09 XBig12= 4.69D-04 2.56D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">64 vectors produced by pass 4 Test12= 8.40D-15 1.15D-09 XBig12= 8.83D-08 4.26D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 8.40D-15 1.15D-09 XBig12= 1.45D-11 3.98D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.40D-15 1.15D-09 XBig12= 3.08D-15 5.72D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 416 with 87 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 156.61 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">223.361 9.110 175.142 -0.008 0.005 71.327</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">418.133 59.072 395.181 -0.016 0.035 110.320</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">PT1479.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-10T11:03:51.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="58">-18.82339 -18.81207 -18.80769 -18.74548 -10.02305 -10.00211 -9.98747 -9.98188 -9.97131 -9.95973 -9.93830 -9.93526 -9.91781 -9.91524 -9.90935 -9.89409 -1.00519 -0.99955 -0.98383 -0.93639 -0.79769 -0.75229 -0.71276 -0.70112 -0.67667 -0.65004 -0.63069 -0.59141 -0.57008 -0.54273 -0.50585 -0.49014 -0.48778 -0.46016 -0.45150 -0.43820 -0.42402 -0.41528 -0.40548 -0.40466 -0.39172 -0.38065 -0.37574 -0.37138 -0.35769 -0.34748 -0.34343 -0.33607 -0.33548 -0.31218 -0.30087 -0.29943 -0.29745 -0.26813 -0.23260 -0.22258 -0.21732 -0.19893</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="126">-0.08506 -0.04419 -0.02813 0.01996 0.03314 0.04151 0.06335 0.07669 0.08366 0.09453 0.10495 0.11170 0.11792 0.13431 0.13920 0.14917 0.14994 0.16055 0.16229 0.16668 0.17503 0.17525 0.18355 0.18506 0.20716 0.21090 0.22360 0.22848 0.22882 0.24735 0.25162 0.26147 0.26432 0.26621 0.27812 0.28604 0.29473 0.30360 0.31106 0.31329 0.32126 0.34146 0.34474 0.34677 0.35391 0.36016 0.36958 0.37662 0.38285 0.38734 0.41103 0.42404 0.43454 0.44222 0.44994 0.45192 0.46882 0.47031 0.48641 0.51188 0.52486 0.55237 0.56341 0.57435 0.58872 0.61398 0.63731 0.68038 0.69046 0.71531 0.73661 0.75224 0.77136 0.77421 0.78755 0.80232 0.81703 0.83362 0.83815 0.84871 0.89280 0.90028 0.90554 0.92464 0.96612 0.98630 0.99431 1.02660 1.02736 1.04269 1.04455 1.05875 1.07325 1.08577 1.10106 1.10851 1.12985 1.15949 1.16365 1.18976 1.19823 1.25716 1.30668 1.36301 1.39223 1.43224 1.66985 1.71905 1.79835 1.80240 22.24318 22.45960 22.49454 22.50248 22.51044 22.56286 22.59870 22.64255 22.67188 22.70858 22.71997 22.78735 41.51465 41.52568 41.55772 41.57631</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O O O C C C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">-0.259212 -0.271680 -0.256597 -0.213924 0.091981 0.442038 0.203798 0.323450 -0.600828 -0.536299 0.368523 -0.793317 -0.478970 0.120102 -0.536908 -0.534925 0.259360 0.282643 0.241098 0.223936 0.241169 0.254341 0.237109 0.237114 0.249785 0.229039 0.229052 0.248121</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O O O O C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.259212 -0.271680 -0.256597 -0.213924 0.091981 0.442038 0.203798 0.323450 -0.341468 -0.253656 0.368523 -0.087113 -0.224629 0.120102 0.187100 0.171287</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">-1.33546888e-01 -1.78051451e+00 4.10449230e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.23361152e+02 9.10989940e+00 1.75141653e+02 -8.47025792e-03 4.99633582e-03 7.13272440e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-11.3940 -6.9371 -3.5360 -0.0012 -0.0007 -0.0007 43.0560 85.1169 106.4205</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="78">42.9929 85.1152 106.4136 129.1206 155.5640 170.5325 201.2492 203.9546 210.5079 234.4117 256.7655 262.3953 274.2021 309.3415 321.9594 374.0344 393.5681 439.4392 496.1539 521.1111 547.5010 558.2347 597.8835 605.6867 652.7094 661.5637 698.4401 702.8647 749.3001 790.1932 825.5689 846.8196 875.1146 919.0587 924.8600 988.4165 1020.3998 1048.2563 1053.9878 1100.3285 1108.8555 1114.1266 1129.8625 1144.3747 1163.6256 1187.5570 1216.7663 1235.2100 1303.9592 1374.9235 1380.5912 1403.2073 1426.1441 1434.0711 1440.9756 1462.0645 1467.8578 1468.2383 1468.3810 1473.2668 1477.6875 1487.6418 1543.8284 1591.2186 1620.3378 1698.7154 2969.4398 2976.8591 2996.2533 3060.8880 3073.2702 3085.7911 3095.0858 3133.8719 3137.2802 3161.2161 3185.6449 3199.5848</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">3.6307 5.2144 3.6951 3.7289 4.0152 2.7839 1.7239 3.7647 1.3956 1.5837 1.4014 2.3303 4.6758 3.4578 4.9646 5.1982 6.7038 6.3557 4.7607 7.0038 3.4410 5.7517 5.8632 5.0007 3.0234 4.8040 8.7940 4.8359 3.6697 6.3638 1.5699 1.5836 1.5209 7.2767 7.8248 2.3834 5.6403 1.5461 2.0568 5.6968 1.2615 1.2591 2.2523 1.5589 1.5864 2.5986 1.7636 1.4429 5.9639 2.4956 5.7217 1.2826 1.4678 2.1374 1.2797 1.0463 1.0503 1.2278 1.0496 1.0635 1.2748 2.2253 7.9048 8.7263 6.6365 10.6741 1.0326 1.0319 1.0360 1.1043 1.1048 1.0969 1.1012 1.1003 1.1012 1.0919 1.0920 1.0903</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0040 0.0223 0.0247 0.0366 0.0573 0.0477 0.0411 0.0923 0.0364 0.0513 0.0544 0.0945 0.2071 0.1950 0.3032 0.4285 0.6118 0.7231 0.6905 1.1206 0.6077 1.0560 1.2349 1.0809 0.7589 1.2388 2.5275 1.4076 1.2139 2.3412 0.6304 0.6691 0.6862 3.6213 3.9435 1.3719 3.4601 1.0009 1.3462 4.0637 0.9139 0.9208 1.6941 1.2028 1.2656 2.1592 1.5383 1.2971 5.9746 2.7796 6.4255 1.4880 1.7589 2.5899 1.5656 1.3177 1.3333 1.5594 1.3333 1.3600 1.6400 2.9016 11.1004 13.0179 10.2660 18.1478 5.3647 5.3875 5.4801 6.0959 6.1479 6.1539 6.2152 6.3669 6.3859 6.4292 6.5294 6.5761</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="78">3.6575 1.4981 2.0836 5.5277 2.7060 6.4222 0.0907 7.5937 0.8821 0.3494 0.5597 1.2022 1.1855 3.4939 2.2601 5.9873 0.6796 16.0790 4.9490 1.7356 0.1750 5.2888 0.2873 1.1156 4.1079 1.4522 11.0504 1.1196 2.8983 66.8555 51.1579 24.4422 34.5215 18.9742 44.5737 34.2083 55.8486 10.1041 70.5165 20.3808 0.0622 0.1241 145.4252 32.5502 48.1941 84.2006 56.6084 43.8034 117.2694 184.2696 12.6677 34.7533 5.4761 3.0931 15.3491 13.8407 13.1620 104.1059 15.6265 36.7546 30.4191 0.9873 9.6810 173.0641 470.5403 630.1927 59.0517 41.6297 21.4714 39.8767 29.2965 13.2948 24.8069 22.3021 14.2735 4.5026 1.4570 1.0693</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="28">8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="6552">0.00 0.00 0.03 0.00 0.00 -0.10 0.00 0.00 -0.06 0.00 0.00 0.12 0.00 0.00 0.06 0.00 0.00 0.12 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.09 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.23 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.28 0.00 0.00 -0.19 0.00 0.00 0.13 0.00 0.00 -0.05 0.04 0.09 0.22 0.00 0.00 0.34 -0.04 -0.09 0.22 0.00 0.00 -0.04 0.12 -0.06 -0.29 -0.12 0.06 -0.30 0.00 0.00 -0.39 0.06 -0.05 -0.21 -0.06 0.05 -0.21 0.00 0.00 -0.25 0.00 0.00 -0.23 0.00 0.00 -0.07 0.00 0.00 0.04 0.00 0.00 0.26 0.00 0.00 -0.11 0.00 0.00 -0.01 0.00 0.00 -0.21 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 -0.22 0.00 0.00 -0.08 0.00 0.00 0.17 0.00 0.00 0.04 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 0.23 0.00 0.00 0.10 0.00 0.00 -0.28 -0.01 0.11 0.19 0.00 0.00 0.26 0.01 -0.11 0.19 0.00 0.00 0.15 -0.08 -0.05 0.12 0.08 0.05 0.12 0.00 0.00 0.02 -0.18 0.04 0.21 0.18 -0.04 0.21 0.00 0.00 0.43 0.00 0.00 -0.05 0.00 0.00 -0.13 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                        y3="1.631683"
                        z3="-0.02437"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.352542"
                        y3="-0.802655"
                        z3="-0.164383"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.653199"
                        y3="0.592968"
                        z3="-0.290488"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.08148"
                        y3="1.372136"
                        z3="0.091538"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.735018"
                        y3="-1.051955"
                        z3="-0.046293"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.601086"
                        y3="0.049218"
                        z3="0.081984"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.26226"
                        y3="3.084856"
                        z3="0.000129"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.437862"
                        y3="-0.548446"
                        z3="-0.414986"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.888932"
                        y3="-1.882769"
                        z3="-0.422853"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.657524"
                        y3="2.0106"
                        z3="-0.411591"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.580669"
                        y3="-1.387737"
                        z3="0.205375"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.791613"
                        y3="2.198113"
                        z3="0.193947"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.072328"
                        y3="-2.090336"
                        z3="-0.060298"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.435423"
                        y3="3.281774"
                        z3="0.831666"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.14036"
                        y3="3.743079"
                        z3="0.111834"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.272331"
                        y3="3.361744"
                        z3="-0.924218"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.522889"
                        y3="-0.495542"
                        z3="-0.514276"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.176819"
                        y3="1.512425"
                        z3="0.427988"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.011476"
                        y3="1.596369"
                        z3="-1.373791"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.837835"
                        y3="3.094346"
                        z3="-0.377777"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.373587"
                        y3="-1.913504"
                        z3="-0.746203"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.203925"
                        y3="-1.989866"
                        z3="1.054023"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.662083"
                        y3="-1.223173"
                        z3="0.314294"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">208.12599999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H12O4/c1-7-4-8(14-2)5-10-12(7)9(15-3)6-11(13)16-10/h4-6H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,16,15,9,10,13,6,11,8,7,14,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:28OOOO1C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s6;s7;s3s9s10;s6;s8;s1s4s13;s2;s3;s9;s10;s12;s12;s12;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
