<?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-KIMIK2119</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000104953</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Aug-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)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.2013"
                        y3="-1.6979"
                        z3="0.0331"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.5974"
                        y3="-1.2048"
                        z3="-0.1034"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.7637"
                        y3="2.2514"
                        z3="-0.9865"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.8629"
                        y3="-0.9014"
                        z3="-0.1635"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.2778"
                        y3="0.3604"
                        z3="0.1405"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.0291"
                        y3="-1.0032"
                        z3="0.0387"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.2429"
                        y3="-1.5584"
                        z3="-0.0444"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.6907"
                        y3="0.4914"
                        z3="0.1998"/>
                  <atom elementType="C" id="a9" x3="1.1286" y3="0.7411" z3="0.0809"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.3027"
                        y3="-0.6430"
                        z3="-0.0194"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.1826"
                        y3="1.2485"
                        z3="0.1619"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.2017"
                        y3="-0.7838"
                        z3="0.1310"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.3228"
                        y3="1.6002"
                        z3="0.0970"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.4612"
                        y3="1.7449"
                        z3="0.3134"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.4738"
                        y3="-3.0267"
                        z3="-0.1517"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.5692"
                        y3="-1.3241"
                        z3="0.1434"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.5353"
                        y3="1.0347"
                        z3="0.0159"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.1723"
                        y3="3.0899"
                        z3="0.2035"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.7384"
                        y3="-0.4190"
                        z3="-0.0902"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.3730"
                        y3="2.3147"
                        z3="0.2404"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.4041"
                        y3="1.5823"
                        z3="0.8462"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.8958"
                        y3="2.5088"
                        z3="0.8570"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.0053"
                        y3="-3.2615"
                        z3="-1.0796"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.0660"
                        y3="-3.3820"
                        z3="0.6980"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.4655"
                        y3="-3.5886"
                        z3="-0.1578"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.9644"
                        y3="-1.3362"
                        z3="1.1638"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.2345"
                        y3="-0.7139"
                        z3="-0.4753"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.5977"
                        y3="-2.3472"
                        z3="-0.2448"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.4360"
                        y3="1.6412"
                        z3="0.0252"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.6641"
                        y3="3.3643"
                        z3="1.1341"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.6012"
                        y3="3.4850"
                        z3="-0.6436"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.1422"
                        y3="3.6001"
                        z3="0.2038"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.2688"
                        y3="3.0727"
                        z3="-0.8604"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
               </bondArray>
               <formula concise="C 15 H 14 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.15809999999988</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/C15H14O4/c1-7-4-13(17)19-14-8(2)15-11(5-10(7)14)12(6-16)9(3)18-15/h4-5,16H,6H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,15,16,17,11,14,13,7,12,9,5,8,19,10,6,3,4,1,2/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33OOOO1C3C3C3C3C3C3C3C3C3CCCC3CC3HHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s5;;s2s7s9;s5s9;s1s8;s9;s3s8;s7;s12;s13;s13;s2s4s17;s11;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s18;s18;s3;/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-9176.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=000104953.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000104953</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 2 3 3 4 5 5 5 6 7 7 8 8 9 9 9 11 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">6 12 10 19 14 33 19 6 8 11 7 10 15 12 14 10 11 13 20 16 17 18 21 22 23 24 25 26 27 28 19 29 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.3626 1.3587 1.4138 1.3855 1.4275 0.9724 1.2258 1.3898 1.4202 1.4102 1.3904 1.4006 1.4902 1.3755 1.4757 1.3986 1.4083 1.4712 1.0859 1.4704 1.3403 1.5011 1.0952 1.0949 1.0948 1.095 1.0946 1.0943 1.0944 1.0946 1.4716 1.0859 1.0953 1.0954 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">6 10 14 6 6 8 1 1 5 6 6 10 5 5 12 10 10 11 2 2 7 5 5 9 1 1 8 9 9 17 3 3 3 8 8 21 7 7 7 23 23 24 12 12 12 26 26 27 13 13 19 13 13 13 30 30 31 2 2 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">12 19 33 8 11 11 5 7 7 10 15 15 12 14 14 11 13 13 7 9 9 9 20 20 8 16 16 17 18 18 8 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 19 29 29 30 31 32 31 32 32 4 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">106.8648 121.8849 106.9577 105.7584 118.6871 135.5544 110.2779 125.6754 124.0467 115.4799 122.6497 121.8703 106.379 126.9407 126.6803 118.4625 118.5307 123.0068 115.6036 120.7632 123.6333 119.6905 118.899 121.4105 110.7198 115.987 133.2931 119.1609 119.9283 120.9108 109.9939 108.255 108.2999 111.1529 111.176 107.8578 110.338 110.3431 111.9159 108.9987 107.565 107.5702 110.3519 110.8372 111.3863 108.2861 108.116 107.7464 123.0908 120.942 115.9671 110.8207 110.8164 111.92 108.9533 107.0845 107.0806 122.1214 116.5696 121.3091</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="79">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">12 12 6 6 19 19 10 10 33 33 33 8 8 11 11 6 6 11 11 6 6 8 8 1 1 5 5 6 6 15 15 6 6 6 10 10 10 5 5 14 14 5 5 5 12 12 12 11 11 13 13 10 10 13 13 10 10 11 11 1 1 1 8 8 8 9 9 18 18 9 9 9 17 17 17 13 13 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">1 1 1 1 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">6 6 12 12 10 10 19 19 14 14 14 6 6 6 6 8 8 8 8 11 11 11 11 7 7 7 7 10 10 10 10 15 15 15 15 15 15 12 12 12 12 14 14 14 14 14 14 10 10 10 10 11 11 11 11 13 13 13 13 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="79">5 7 8 16 7 9 4 17 8 21 22 1 7 1 7 12 14 12 14 9 20 9 20 10 15 10 15 2 9 2 9 23 24 25 23 24 25 1 16 1 16 3 21 22 3 21 22 2 7 2 7 5 20 5 20 17 18 17 18 26 27 28 26 27 28 19 29 19 29 30 31 32 30 31 32 2 4 2 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="79">0.0016 179.9992 -0.0047 -179.9772 179.9952 0.0051 -179.9604 -0.0031 -179.9961 58.3783 -58.3137 0.002 -179.9957 -179.9942 0.0081 -0.0047 179.9661 179.9906 -0.0386 -0.0189 179.9428 179.9862 -0.0521 -179.9835 -0.043 0.0138 179.9543 179.984 -0.0261 0.043 -179.9672 119.8475 -119.6406 0.1085 -60.2157 60.2962 -179.9547 0.0059 179.972 -179.9649 0.0011 90.0027 -150.1161 -29.9495 -90.0323 29.849 150.0155 -179.9946 0.016 0.0044 -179.9849 0.0075 -179.9532 -179.9915 0.0478 -0.0162 179.9936 179.9828 -0.0074 101.8643 -138.1849 -18.2309 -78.1004 41.8504 161.8044 0.0189 179.998 -179.991 -0.012 60.5416 -60.5451 -179.9978 -119.4484 119.4649 0.0122 -0.0095 179.9482 -179.9894 -0.0318</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">184</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 9047 LenP2D= 29720.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 218 RedAO= T EigKep= 1.79D-04 NBF= 218</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 18 out of a maximum of 184</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="93">0.00093 0.00202 0.00752 0.00895 0.01020 0.01366 0.01541 0.01598 0.01630 0.01672 0.01784 0.01842 0.01977 0.01984 0.02000 0.02016 0.02113 0.02179 0.02191 0.02269 0.02890 0.04457 0.06840 0.07170 0.07197 0.07276 0.07348 0.07387 0.07514 0.07543 0.11370 0.13182 0.13905 0.15638 0.15987 0.15997 0.16000 0.16001 0.16012 0.16020 0.16023 0.16040 0.16114 0.16567 0.17218 0.21952 0.22549 0.23329 0.23801 0.24396 0.24557 0.24992 0.24999 0.25001 0.25049 0.25170 0.25380 0.26741 0.30046 0.32337 0.32705 0.33571 0.34125 0.34174 0.34205 0.34217 0.34231 0.34254 0.34269 0.34292 0.34332 0.34378 0.34655 0.35100 0.35301 0.35380 0.35594 0.36566 0.37342 0.39676 0.41499 0.41879 0.42588 0.43753 0.44555 0.44842 0.45303 0.47262 0.50971 0.52412 0.52908 0.57542 0.88092</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.58742890D-08.</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">0.00160513 0.00000340 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000329 0.00000006 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="174">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="174">2.66457 2.70527 2.65133 2.74606 2.80140 1.87422 2.35707 2.69856 2.76060 2.65512 2.64760 2.68200 2.85428 2.61346 2.82807 2.71776 2.68679 2.76537 2.06374 2.81941 2.61113 2.85898 2.09659 2.10197 2.08758 2.08694 2.08097 2.08981 2.08273 2.08851 2.75406 2.06633 2.09043 2.09023 2.08221 1.85124 2.12620 1.89789 1.85703 2.07704 2.34894 1.91435 2.18062 2.18820 1.98577 2.16055 2.13686 1.86868 2.19679 2.21684 2.08183 2.05764 2.14365 2.00558 2.11850 2.15908 2.07426 2.10005 2.10861 1.93342 2.00149 2.34824 2.08836 2.09234 2.10248 1.88720 1.93438 1.91165 1.92588 1.91559 1.88923 1.93395 1.93413 1.93397 1.85609 1.90025 1.90342 1.94406 1.93214 1.93222 1.89013 1.87360 1.88961 2.16155 2.11523 2.00641 1.93888 1.93796 1.93952 1.86877 1.88772 1.88842 2.04172 2.01406 2.22741 0.00333 -3.13553 -0.00874 3.14012 3.13342 -0.00278 3.13754 -0.00485 -3.07544 1.09479 -0.98854 0.00282 -3.14152 -3.12151 0.01733 -0.00808 3.09104 3.11232 -0.07175 -0.02088 3.09620 -3.13922 -0.02214 3.13583 -0.00241 -0.00261 -3.14085 3.13908 -0.00804 -0.00581 3.13026 2.08263 -2.14432 -0.02877 -1.05532 1.00090 3.11645 0.01049 -3.14037 -3.08800 0.04433 1.00889 3.12711 -1.07552 -2.18356 -0.06534 2.01521 3.13962 0.00390 0.00987 -3.12585 0.01114 -3.10581 3.14028 0.02332 -0.00919 3.13188 -3.13849 0.00258 1.10773 -3.07129 -0.97563 -2.02433 0.07984 2.17550 0.00153 -3.14065 -3.13955 0.00146 1.04089 -1.03680 -3.13968 -2.10122 2.10428 0.00140 0.00548 -3.13700 -3.13556 0.00514</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="174">0.00002 -0.00010 0.00000 0.00003 -0.00003 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00004 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="174">-0.00012 -0.00032 -0.00005 0.00058 -0.00014 0.00001 -0.00008 0.00011 0.00007 0.00000 0.00001 0.00001 0.00003 0.00014 0.00001 0.00004 -0.00002 -0.00002 0.00003 0.00006 0.00004 0.00001 0.00002 0.00008 0.00001 0.00000 0.00001 -0.00005 -0.00002 0.00008 -0.00007 0.00002 0.00000 0.00001 0.00001 0.00010 -0.00006 0.00008 -0.00005 -0.00005 0.00010 -0.00002 0.00003 -0.00001 0.00004 -0.00003 -0.00001 -0.00008 0.00028 -0.00017 0.00001 0.00001 -0.00002 0.00000 0.00004 -0.00004 0.00006 -0.00004 -0.00001 0.00004 0.00016 -0.00020 0.00004 -0.00001 -0.00003 0.00009 0.00010 0.00009 -0.00010 -0.00005 -0.00014 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00005 -0.00004 0.00008 0.00010 -0.00002 -0.00008 0.00007 -0.00003 -0.00004 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00002 -0.00015 -0.00010 0.00025 0.00009 0.00023 -0.00013 -0.00050 -0.00004 -0.00001 0.00003 -0.00003 -0.00026 -0.00026 -0.00021 -0.00003 -0.00017 0.00007 -0.00007 -0.00005 0.00053 -0.00017 0.00041 0.00009 0.00033 0.00022 0.00046 -0.00017 -0.00013 0.00000 0.00003 0.00010 0.00006 0.00006 0.00003 -0.00045 -0.00046 -0.00043 -0.00041 -0.00042 -0.00039 0.00011 0.00059 -0.00050 -0.00002 0.00134 0.00147 0.00121 0.00205 0.00218 0.00192 -0.00008 -0.00005 0.00002 0.00005 -0.00003 -0.00028 -0.00014 -0.00038 0.00002 0.00002 0.00012 0.00012 -0.00373 -0.00365 -0.00372 -0.00422 -0.00415 -0.00422 -0.00006 -0.00005 -0.00006 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00006 0.00000 0.00005 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="174">0.00006 -0.00016 0.00000 -0.00009 -0.00005 0.00000 0.00003 0.00001 -0.00008 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00004 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 0.00004 -0.00004 0.00000 -0.00005 -0.00001 0.00006 -0.00003 0.00000 0.00002 -0.00004 -0.00009 0.00012 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00010 0.00006 -0.00002 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00010 0.00010 0.00001 0.00003 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00003 -0.00021 -0.00032 0.00032 0.00014 0.00007 0.00000 0.00006 0.00002 0.00157 0.00162 0.00165 0.00004 0.00014 -0.00002 0.00008 0.00016 -0.00002 0.00023 0.00005 -0.00013 -0.00015 -0.00021 -0.00023 0.00013 0.00009 0.00001 -0.00003 -0.00012 -0.00005 -0.00008 -0.00001 -0.00020 -0.00022 -0.00020 -0.00025 -0.00026 -0.00024 -0.00030 -0.00007 -0.00011 0.00012 0.00103 0.00091 0.00090 0.00080 0.00068 0.00068 0.00008 0.00000 -0.00003 -0.00010 0.00009 0.00010 0.00020 0.00021 0.00004 -0.00006 -0.00007 -0.00016 -0.00098 -0.00101 -0.00099 -0.00122 -0.00125 -0.00123 -0.00002 -0.00005 0.00008 0.00005 0.00006 0.00005 0.00004 -0.00004 -0.00004 -0.00005 -0.00001 -0.00005 0.00002 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="174">-0.00006 -0.00048 -0.00004 0.00049 -0.00019 0.00001 -0.00005 0.00012 -0.00001 0.00000 -0.00001 0.00002 0.00003 0.00017 0.00001 0.00006 0.00000 -0.00002 0.00002 0.00001 0.00004 0.00002 0.00004 0.00005 0.00002 0.00000 0.00001 -0.00002 -0.00004 0.00007 -0.00007 0.00002 0.00001 0.00001 0.00000 0.00010 -0.00005 0.00012 -0.00001 -0.00009 0.00010 -0.00007 0.00002 0.00004 0.00002 -0.00003 0.00001 -0.00012 0.00019 -0.00005 0.00002 0.00000 -0.00001 0.00000 0.00005 -0.00005 0.00006 0.00006 -0.00011 0.00010 0.00014 -0.00024 0.00003 0.00001 -0.00004 0.00008 0.00000 0.00018 -0.00008 -0.00002 -0.00016 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00005 -0.00007 -0.00006 0.00010 0.00011 -0.00001 -0.00006 0.00007 -0.00002 -0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00013 -0.00009 0.00022 -0.00012 -0.00009 0.00019 -0.00036 0.00002 -0.00001 0.00009 0.00000 0.00131 0.00136 0.00144 0.00001 -0.00002 0.00005 0.00001 0.00011 0.00051 0.00006 0.00047 -0.00004 0.00019 0.00001 0.00024 -0.00004 -0.00004 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00002 -0.00065 -0.00068 -0.00063 -0.00066 -0.00068 -0.00063 -0.00019 0.00052 -0.00060 0.00011 0.00237 0.00238 0.00211 0.00285 0.00286 0.00259 -0.00001 -0.00005 -0.00001 -0.00005 0.00006 -0.00017 0.00007 -0.00017 0.00005 -0.00004 0.00005 -0.00004 -0.00471 -0.00467 -0.00471 -0.00544 -0.00540 -0.00544 -0.00007 -0.00010 0.00002 0.00000 0.00004 0.00004 0.00003 -0.00005 -0.00005 -0.00006 0.00005 -0.00005 0.00007 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="174">2.66452 2.70479 2.65128 2.74655 2.80121 1.87422 2.35702 2.69868 2.76059 2.65512 2.64759 2.68202 2.85431 2.61364 2.82808 2.71783 2.68679 2.76535 2.06376 2.81942 2.61118 2.85900 2.09662 2.10202 2.08760 2.08694 2.08098 2.08979 2.08269 2.08858 2.75398 2.06634 2.09044 2.09024 2.08221 1.85135 2.12615 1.89801 1.85702 2.07695 2.34904 1.91429 2.18065 2.18825 1.98579 2.16052 2.13687 1.86855 2.19698 2.21679 2.08185 2.05764 2.14363 2.00558 2.11855 2.15904 2.07432 2.10010 2.10850 1.93352 2.00163 2.34801 2.08840 2.09235 2.10243 1.88727 1.93438 1.91183 1.92580 1.91557 1.88907 1.93395 1.93412 1.93397 1.85608 1.90023 1.90347 1.94399 1.93208 1.93232 1.89024 1.87359 1.88955 2.16161 2.11521 2.00636 1.93887 1.93798 1.93951 1.86877 1.88772 1.88842 2.04159 2.01397 2.22763 0.00321 -3.13561 -0.00854 3.13976 3.13344 -0.00280 3.13763 -0.00485 -3.07413 1.09615 -0.98710 0.00283 -3.14155 -3.12147 0.01735 -0.00797 3.09155 3.11238 -0.07129 -0.02093 3.09638 -3.13922 -0.02191 3.13580 -0.00245 -0.00260 -3.14085 3.13906 -0.00802 -0.00583 3.13028 2.08198 -2.14500 -0.02940 -1.05598 1.00022 3.11582 0.01030 -3.13985 -3.08860 0.04444 1.01126 3.12949 -1.07341 -2.18071 -0.06248 2.01780 3.13961 0.00385 0.00986 -3.12590 0.01120 -3.10599 3.14034 0.02315 -0.00914 3.13184 -3.13844 0.00254 1.10302 -3.07595 -0.98034 -2.02977 0.07444 2.17005 0.00145 -3.14075 -3.13953 0.00146 1.04094 -1.03675 -3.13964 -2.10127 2.10423 0.00133 0.00553 -3.13705 -3.13549 0.00511</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">0.000097 0.000011 0.009403 0.001605</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">-2.589346e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 2 3 3 4 5 5 5 6 7 7 8 8 9 9 9 11 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">6 12 10 19 14 33 19 6 8 11 7 10 15 12 14 10 11 13 20 16 17 18 21 22 23 24 25 26 27 28 19 29 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.41 1.4316 1.403 1.4532 1.4824 0.9918 1.2473 1.428 1.4608 1.405 1.401 1.4193 1.5104 1.383 1.4965 1.4382 1.4218 1.4634 1.0921 1.492 1.3818 1.5129 1.1095 1.1123 1.1047 1.1044 1.1012 1.1059 1.1021 1.1052 1.4574 1.0935 1.1062 1.1061 1.1019</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">6 10 14 6 6 8 1 1 5 6 6 10 5 5 12 10 10 11 2 2 7 5 5 9 1 1 8 9 9 17 3 3 3 8 8 21 7 7 7 23 23 24 12 12 12 26 26 27 13 13 19 13 13 13 30 30 31 2 2 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">12 19 33 8 11 11 5 7 7 10 15 15 12 14 14 11 13 13 7 9 9 9 20 20 8 16 16 17 18 18 8 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 19 29 29 30 31 32 31 32 32 4 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">106.0685 121.8223 108.7412 106.3999 119.0055 134.5846 109.6843 124.9406 125.3749 113.7763 123.7903 122.4332 107.0672 125.8668 127.0158 119.2801 117.8943 122.8219 114.9115 121.3814 123.7063 118.8463 120.324 120.8146 110.7768 114.6769 134.5445 119.6544 119.8825 120.4631 108.1284 110.8315 109.5295 110.3446 109.7552 108.2451 110.807 110.8177 110.8085 106.3464 108.8763 109.0581 111.3867 110.7034 110.7079 108.2966 107.3494 108.2668 123.8475 121.1938 114.9587 111.0898 111.037 111.1262 107.0728 108.1584 108.1985 116.982 115.3971 127.6209</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="78">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">12 12 6 6 19 19 10 10 33 33 33 8 8 11 11 6 6 11 11 6 6 8 8 1 1 5 5 6 6 15 15 6 6 6 10 10 10 5 5 14 14 5 5 5 12 12 12 11 11 13 13 10 10 13 13 10 10 11 11 1 1 1 8 8 8 9 9 18 18 9 9 9 17 17 17 13 13 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">1 1 1 1 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">6 6 12 12 10 10 19 19 14 14 14 6 6 6 6 8 8 8 8 11 11 11 11 7 7 7 7 10 10 10 10 15 15 15 15 15 15 12 12 12 12 14 14 14 14 14 14 10 10 10 10 11 11 11 11 13 13 13 13 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="78">5 7 8 16 7 9 4 17 8 21 22 1 7 1 7 12 14 12 14 9 20 9 20 10 15 10 15 2 9 2 9 23 24 25 23 24 25 1 16 1 16 3 21 22 3 21 22 2 7 2 7 5 20 5 20 17 18 17 18 26 27 28 26 27 28 19 29 19 29 30 31 32 30 31 32 2 4 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="78">0.191 -179.6525 -0.5005 179.9158 179.5318 -0.1596 179.7678 -0.2776 -176.2096 62.7271 -56.639 0.1613 -179.996 -178.8495 0.9931 -0.4628 177.1036 178.3225 -4.111 -1.1965 177.3989 -179.8641 -1.2687 179.67 -0.1381 -0.1493 -179.9574 179.8563 -0.4604 -0.3328 179.3505 119.3262 -122.8605 -1.6487 -60.4657 57.3476 178.5595 0.6008 -179.93 -176.9293 2.5399 57.8052 179.1703 -61.623 -125.1088 -3.7436 115.4631 179.8868 0.2233 0.5654 -179.0981 0.6383 -177.95 179.9246 1.3363 -0.5267 179.4437 -179.8224 0.1481 63.4684 -175.9717 -55.8994 -115.9854 4.5745 124.6468 0.0875 -179.946 -179.8828 0.0837 59.6387 -59.404 -179.8902 -120.391 120.5662 0.0801 0.3142 -179.7369 -179.6542</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.2013"
                                 y3="-1.6979"
                                 z3="0.0331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.5974"
                                 y3="-1.2048"
                                 z3="-0.1034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.7637"
                                 y3="2.2514"
                                 z3="-0.9865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.8629"
                                 y3="-0.9014"
                                 z3="-0.1635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.2778"
                                 y3="0.3604"
                                 z3="0.1405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.0291"
                                 y3="-1.0032"
                                 z3="0.0387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.2429"
                                 y3="-1.5584"
                                 z3="-0.0444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.6907"
                                 y3="0.4914"
                                 z3="0.1998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="1.1286" y3="0.7411" z3="0.0809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.3027"
                                 y3="-0.6430"
                                 z3="-0.0194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.1826"
                                 y3="1.2485"
                                 z3="0.1619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.2017"
                                 y3="-0.7838"
                                 z3="0.1310">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.3228"
                                 y3="1.6002"
                                 z3="0.0970">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.4612"
                                 y3="1.7449"
                                 z3="0.3134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.4738"
                                 y3="-3.0267"
                                 z3="-0.1517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.5692"
                                 y3="-1.3241"
                                 z3="0.1434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.5353"
                                 y3="1.0347"
                                 z3="0.0159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.1723"
                                 y3="3.0899"
                                 z3="0.2035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.7384"
                                 y3="-0.4190"
                                 z3="-0.0902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.3730"
                                 y3="2.3147"
                                 z3="0.2404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.4041"
                                 y3="1.5823"
                                 z3="0.8462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.8958"
                                 y3="2.5088"
                                 z3="0.8570">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.0053"
                                 y3="-3.2615"
                                 z3="-1.0796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.0660"
                                 y3="-3.3820"
                                 z3="0.6980">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.4655"
                                 y3="-3.5886"
                                 z3="-0.1578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.9644"
                                 y3="-1.3362"
                                 z3="1.1638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.2345"
                                 y3="-0.7139"
                                 z3="-0.4753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.5977"
                                 y3="-2.3472"
                                 z3="-0.2448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.4360"
                                 y3="1.6412"
                                 z3="0.0252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.6641"
                                 y3="3.3643"
                                 z3="1.1341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.6012"
                                 y3="3.4850"
                                 z3="-0.6436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.1422"
                                 y3="3.6001"
                                 z3="0.2038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.2688"
                                 y3="3.0727"
                                 z3="-0.8604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a33" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 14 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.15809999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H14O4/c1-7-4-13(17)19-14-8(2)15-11(5-10(7)14)12(6-16)9(3)18-15/h4-5,16H,6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,15,16,17,11,14,13,7,12,9,5,8,19,10,6,3,4,1,2/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33OOOO1C3C3C3C3C3C3C3C3C3CCCC3CC3HHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s5;;s2s7s9;s5s9;s1s8;s9;s3s8;s7;s12;s13;s13;s2s4s17;s11;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 4.825899 0.000000 4.367797 7.293064 0.000000 7.111680 2.286516 9.221481 0.000000 2.258536 4.186468 3.320498 6.276365 0.000000 1.362605 3.634878 4.372813 5.896347 1.389827 0.000000 2.449404 2.381635 5.608473 4.668001 2.455302 1.390373 0.000000 2.249519 5.561747 2.378284 7.689522 1.420199 2.240691 3.587105 0.000000 4.127861 2.444968 5.230196 4.086873 2.437057 2.774893 2.467360 3.829300 0.000000 3.659725 1.413833 5.914494 3.572472 2.773330 2.360172 1.400628 4.157181 1.398608 0.000000 3.573935 3.717185 3.892160 5.494090 1.410192 2.408712 2.846454 2.620153 1.408283 2.411796 0.000000 1.358662 5.819085 3.282848 8.070832 2.238454 2.185600 3.534974 1.375496 4.591223 4.509109 3.639528 0.000000 5.599020 2.825525 6.216391 3.574629 3.808322 4.244564 3.784539 5.135678 1.471199 2.467002 2.530797 6.017035 0.000000 3.676790 6.751377 1.427511 8.747627 2.591133 3.680030 4.975959 1.475750 4.704034 5.339248 3.319425 2.548516 5.789855 0.000000 2.992661 2.798451 6.819944 4.876601 3.824386 2.527749 1.490212 4.744959 3.831342 2.527173 4.336651 4.315069 4.988873 6.202315 0.000000 2.399759 7.171841 3.835323 9.446554 3.697413 3.556156 4.821460 2.613041 6.060848 5.913511 5.085359 1.470420 7.486878 3.267312 5.330833 0.000000 6.354209 2.430895 7.467300 2.354398 4.861701 4.998730 4.191384 6.252365 2.425414 2.792924 3.726903 6.979066 1.340345 7.038743 5.088796 8.441748 0.000000 6.486944 4.326586 6.111896 4.827473 4.399696 5.198999 5.038922 5.513709 2.573170 3.839327 2.989655 6.625004 1.501066 5.792877 6.357976 8.058215 2.473219 0.000000 6.077074 1.385474 8.013482 1.225799 5.081629 4.804889 3.676799 6.499712 2.861147 2.447003 4.268296 6.953200 2.473082 7.528585 4.178695 8.360023 1.471649 3.853739 0.000000 4.414364 4.618263 3.606402 6.158010 2.155906 3.388157 3.932092 2.949204 2.180931 3.409319 1.085908 4.196929 2.792564 3.141175 5.422303 5.555031 4.118690 2.660986 4.948335 0.000000 4.034002 7.595437 2.053435 9.647049 3.429986 4.327527 5.679065 2.131580 5.648369 6.186177 4.289610 2.748764 6.768516 1.095160 6.784732 2.994720 8.001458 6.777533 8.436963 4.141639 0.000000 4.342518 6.699884 2.053776 8.536294 2.783329 4.060582 5.215944 2.131638 4.463506 5.322530 3.071315 3.385538 5.351349 1.094861 6.558463 4.242713 6.651276 5.142993 7.313126 2.604302 1.770166 0.000000 3.737008 2.778086 7.290000 4.614151 4.451893 3.238718 2.133880 5.420474 4.169265 2.840601 4.826233 5.030248 5.172651 6.852307 1.094816 6.026964 5.104738 6.583959 4.065532 5.893735 7.512171 7.229479 0.000000 3.735443 2.779861 7.609122 4.616493 4.450816 3.237717 2.134050 5.418877 4.169495 2.841269 4.825757 5.028459 5.173303 6.850442 1.094956 6.024783 5.105873 6.584369 4.067229 5.893429 7.388385 7.100892 1.782713 0.000000 2.573750 3.881600 6.757993 5.967656 4.042699 2.653404 2.153231 4.661094 4.620004 3.438349 4.855901 3.929007 5.896031 6.135346 1.094556 4.696705 6.116492 7.189638 5.265331 5.917438 6.577142 6.641872 1.766341 1.766513 0.000000 3.007330 7.668369 4.351591 9.926057 4.185285 4.106498 5.350242 3.072317 6.527825 6.415375 5.527213 2.116349 7.928669 3.532134 5.844857 1.094324 8.898525 8.452516 8.840390 5.938240 2.988720 4.376900 6.661602 6.384982 5.201926 0.000000 3.229091 7.856077 3.349266 10.103953 4.145938 4.246561 5.558846 2.894724 6.550987 6.553461 5.456989 2.122442 7.924353 3.132465 6.167532 1.094421 8.955907 8.354062 8.986000 5.772246 2.776412 4.198849 6.766871 6.942024 5.577461 1.773939 0.000000 2.498310 7.286600 4.732103 9.570784 4.301313 3.823822 4.908541 3.448473 6.514153 6.145716 5.708552 2.129380 7.974466 4.283515 5.117665 1.094644 8.811975 8.694592 8.557594 6.310057 4.082736 5.262239 5.738157 5.834139 4.315521 1.772214 1.768138 0.000000 7.429899 3.390679 8.284381 2.585085 5.856727 6.071273 5.274881 7.220968 3.428145 3.877774 4.637280 8.014130 2.114817 7.903137 6.125326 9.481593 1.085905 2.693485 2.178161 4.860699 8.878338 7.429664 6.084961 6.086222 7.170007 9.926169 9.965720 9.878662 0.000000 6.463698 4.824845 5.932664 5.487466 4.320351 5.246740 5.257532 5.300071 2.877007 4.185645 2.971882 6.472168 2.149770 5.437344 6.626838 7.862354 3.190423 1.095253 4.484974 2.459702 6.330992 4.647726 7.016816 6.786786 7.385595 8.126044 8.173895 8.586777 3.447051 0.000000 6.463697 4.824775 5.515569 5.487230 4.320484 5.246709 5.257367 5.300318 2.877019 4.185584 2.971987 6.472288 2.149806 5.437986 6.626857 7.862611 3.190557 1.095371 4.484985 2.459375 6.473284 4.840225 6.786785 7.017266 7.385328 8.343726 8.024081 8.520561 3.447170 1.782903 0.000000 7.526682 4.845435 7.136334 4.833138 5.480517 6.214288 5.922640 6.609596 3.499081 4.630062 4.072600 7.711611 2.163891 6.859932 7.152707 9.149704 2.602136 1.095906 4.073703 3.743023 7.837783 6.170498 7.300343 7.300997 8.051314 9.539687 9.446739 9.771268 2.354380 1.762339 1.762389 0.000000 5.275559 8.124947 0.972400 9.983340 4.159862 5.283654 6.516777 3.205859 5.954354 6.749468 4.590189 4.122398 6.821588 1.947582 7.758685 4.519923 8.113281 6.528396 8.769289 4.118687 2.269820 2.269928 8.245379 8.517738 7.702704 4.900984 3.926731 5.464655 8.866060 6.265969 5.888454 7.505571 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7145063 0.2417238 0.1842064</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-9.97595 -9.97340 -9.96481 -9.95738 -9.94179 -9.93038 -9.92863 -9.91902 -9.91855 -9.91243 -9.91190 -9.90950 -9.90561 -9.88877 -1.06258 -1.02507 -0.95382 -0.94826 -0.81345 -0.77408 -0.76692 -0.72486 -0.70631 -0.66800 -0.66440 -0.64237 -0.63109 -0.59548 -0.58263 -0.53721 -0.53264 -0.49640 -0.48315 -0.47859 -0.47275 -0.43895 -0.43643 -0.42278 -0.42071 -0.40526 -0.39247 -0.38958 -0.38807 -0.38536 -0.37844 -0.36953 -0.36774 -0.36503 -0.36102 -0.35588 -0.34126 -0.33306 -0.32635 -0.31930 -0.29979 -0.29569 -0.28988 -0.27265 -0.24904 -0.22644 -0.21828 -0.21445 -0.19418</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="150">-0.08630 -0.05189 -0.02299 -0.01043 0.04154 0.05324 0.06216 0.07724 0.08340 0.09207 0.10086 0.10911 0.11610 0.12627 0.13327 0.13623 0.13967 0.14218 0.15169 0.15695 0.16056 0.16147 0.16638 0.17295 0.17777 0.18858 0.19269 0.19499 0.21212 0.21671 0.22726 0.22996 0.23576 0.23883 0.24484 0.25379 0.25615 0.27279 0.27474 0.27846 0.28571 0.28935 0.29371 0.29631 0.29941 0.31373 0.32389 0.33378 0.33791 0.34637 0.34857 0.35257 0.36909 0.37741 0.38339 0.38755 0.38958 0.40320 0.40676 0.41076 0.42521 0.43369 0.44248 0.45369 0.46127 0.47573 0.48318 0.49240 0.49620 0.50322 0.51390 0.52545 0.54344 0.55495 0.58226 0.59535 0.60239 0.62518 0.63715 0.64118 0.65726 0.67280 0.69948 0.72371 0.75341 0.76124 0.76419 0.77463 0.77804 0.81008 0.83317 0.83454 0.85808 0.86467 0.87347 0.87721 0.89031 0.89983 0.91156 0.94707 0.96563 0.98841 1.00374 1.01318 1.02292 1.03232 1.05404 1.06163 1.07578 1.07801 1.08131 1.10107 1.10511 1.11668 1.12131 1.14899 1.16843 1.21530 1.23166 1.24223 1.24921 1.29015 1.30764 1.32802 1.34444 1.35877 1.40888 1.67348 1.69070 1.74816 1.79816 22.28171 22.47015 22.47931 22.50920 22.55880 22.59840 22.61330 22.62124 22.63053 22.65037 22.67989 22.73362 22.76785 22.80413 22.84946 41.48553 41.51244 41.54572 41.57109</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="218">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                     <array dataType="xsd:integer" dictRef="cc:serial" size="218">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="218">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="218">1.13225 0.85935 0.95169 0.86800 1.01490 1.22261 1.23897 0.14481 0.33692 0.44306 1.13229 0.85935 0.94713 0.88298 0.98822 1.23056 1.23820 0.11481 0.36957 0.45539 1.13233 0.85947 0.94723 0.90121 1.26789 1.11072 1.07715 0.45111 0.31595 0.35694 1.13249 0.85918 0.97563 0.84697 1.08409 1.28934 1.01940 0.22905 0.39875 0.36677 1.17420 0.81373 0.75185 0.40997 0.93848 0.92379 0.81304 -0.06117 -0.18032 0.22261 1.17424 0.81365 0.76501 0.33576 0.84493 0.90382 0.86475 0.00174 0.12622 0.20016 1.17425 0.81385 0.74824 0.37691 0.91208 0.92574 0.79971 -0.12236 -0.08947 0.21456 1.17416 0.81388 0.74132 0.36738 0.90381 0.91075 0.85934 -0.09805 -0.09428 0.23198 1.17422 0.81379 0.74667 0.44200 0.92837 0.90877 0.82008 -0.12559 -0.25400 0.22663 1.17433 0.81369 0.76166 0.38801 0.77334 0.94027 0.85657 -0.01541 0.05526 0.20021 1.17427 0.81389 0.73950 0.62450 0.91055 0.94698 0.78639 0.21003 0.19265 0.25614 1.17438 0.81382 0.77419 0.32477 0.85590 0.86461 0.83034 -0.08852 0.01805 0.20631 1.17442 0.81380 0.76333 0.34212 0.93740 0.91680 0.72712 -0.12922 -0.12277 0.20285 1.17426 0.81413 0.73613 0.68540 0.95598 0.91777 0.77384 0.22091 0.18928 0.06082 1.17412 0.81430 0.72374 0.71084 0.95668 0.86515 0.94184 0.22587 0.14797 0.23251 1.17409 0.81432 0.72479 0.70337 0.89070 0.94595 0.94216 0.17089 0.23520 0.21190 1.17430 0.81396 0.74958 0.57275 0.96168 0.89491 0.79757 0.13143 0.17894 0.24697 1.17414 0.81427 0.72398 0.72737 0.94769 0.87505 0.93352 0.25707 0.15162 0.21185 1.17449 0.81391 0.79944 0.21735 0.82720 0.89966 0.76896 0.05327 0.17900 0.15999 0.51956 0.22166 0.52342 0.27424 0.52339 0.27391 0.50931 0.23932 0.50941 0.24086 0.51248 0.24440 0.51063 0.24200 0.50909 0.23360 0.50816 0.23453 0.51395 0.22463 0.51113 0.24878 0.51064 0.24451 0.51278 0.24459 0.50058 0.15514</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-6.6610 4.1142 1.9929</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.0788</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-117.2737 -95.6868 -113.2478</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.7029 -4.4352 2.9433</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.5376 13.0493 -4.5117 8.7029 -4.4352 2.9433</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-218.8751 30.3330 -0.2326 -23.4847 79.8302 25.7489 14.9393 -10.9186 1.6381 -7.7190</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5540.6319 -1742.8329 -188.2853 154.0380 -18.1983 -103.0043 -11.4275 -8.8838 -3.8789 -1026.1120 -929.9580 -350.9390 1.2963 13.4236 -3.7834</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="-2.222283"
                                 y3="-1.783084"
                                 z3="0.070893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.606221"
                                 y3="-1.203766"
                                 z3="-0.050106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.14526"
                                 y3="2.633807"
                                 z3="-0.805233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.894684"
                                 y3="-0.937236"
                                 z3="-0.113787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.299728"
                                 y3="0.345023"
                                 z3="0.1337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.01601"
                                 y3="-1.052958"
                                 z3="0.067531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.264206"
                                 y3="-1.618705"
                                 z3="0.004985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.754476"
                                 y3="0.468742"
                                 z3="0.183533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.097568"
                                 y3="0.758356"
                                 z3="0.06093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.313096"
                                 y3="-0.662621"
                                 z3="0.008701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.232207"
                                 y3="1.258382"
                                 z3="0.117151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.272672"
                                 y3="-0.812614"
                                 z3="0.13613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.272562"
                                 y3="1.630323"
                                 z3="0.038196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.521624"
                                 y3="1.746337"
                                 z3="0.320988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.523239"
                                 y3="-3.105102"
                                 z3="-0.064996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.650201"
                                 y3="-1.385533"
                                 z3="0.148094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.535893"
                                 y3="1.073747"
                                 z3="-0.020613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.097325"
                                 y3="3.132509"
                                 z3="0.078454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.789715"
                                 y3="-0.360686"
                                 z3="-0.064701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.425934"
                                 y3="2.333124"
                                 z3="0.123998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.612419"
                                 y3="1.543706"
                                 z3="0.316133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.263096"
                                 y3="2.238308"
                                 z3="1.284509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.061257"
                                 y3="-3.366369"
                                 z3="-0.99378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.168408"
                                 y3="-3.430812"
                                 z3="0.77004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.421996"
                                 y3="-3.668986"
                                 z3="-0.030176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.822999"
                                 y3="-2.001393"
                                 z3="1.050217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.405924"
                                 y3="-0.583587"
                                 z3="0.126661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.8105"
                                 y3="-2.036166"
                                 z3="-0.730787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.431059"
                                 y3="1.701457"
                                 z3="-0.037893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.565522"
                                 y3="3.446768"
                                 z3="0.996125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.497694"
                                 y3="3.485495"
                                 z3="-0.781376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.071461"
                                 y3="3.646799"
                                 z3="0.052922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.601779"
                                 y3="3.506638"
                                 z3="-0.689443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a33" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a21" 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 a28" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 14 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.15809999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H14O4/c1-7-4-13(17)19-14-8(2)15-11(5-10(7)14)12(6-16)9(3)18-15/h4-5,16H,6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,15,16,17,11,14,13,7,12,9,5,8,19,10,6,3,4,1,2/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33OOOO1C3C3C3C3C3C3C3C3C3CCCC3CC3HHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s5;;s2s7s9;s5s9;s1s8;s9;s3s8;s7;s12;s13;s13;s2s4s17;s11;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 4.864638 0.000000 4.596565 6.955337 0.000000 7.169434 2.304811 8.824463 0.000000 2.320322 4.205826 3.086440 6.330575 0.000000 1.410032 3.627278 4.345993 5.914607 1.428015 0.000000 2.492788 2.379127 5.510423 4.681862 2.513699 1.401048 0.000000 2.316600 5.620404 2.412027 7.782982 1.460849 2.313286 3.674473 0.000000 4.180961 2.477557 4.719019 4.162169 2.433756 2.783544 2.519532 3.864861 0.000000 3.709206 1.403022 5.604093 3.594189 2.803180 2.362320 1.419253 4.225599 1.438178 0.000000 3.634977 3.761226 3.350890 5.582032 1.405027 2.441128 2.921752 2.643819 1.421790 2.467787 0.000000 1.431567 5.894834 3.574943 8.172129 2.287496 2.270461 3.629943 1.382985 4.644631 4.589989 3.678833 0.000000 5.644117 2.855028 5.574150 3.673007 3.797680 4.244475 3.819788 5.161541 1.463371 2.485767 2.533464 6.060293 0.000000 3.769303 6.811116 1.482439 8.844480 2.633549 3.765421 5.075024 1.496549 4.730821 5.410648 3.331653 2.577669 5.802243 0.000000 3.050260 2.820304 6.851343 4.879709 3.907179 2.568685 1.510421 4.855670 3.907943 2.568076 4.432140 4.439019 5.049260 6.328219 0.000000 2.461461 7.261404 4.396450 9.558995 3.771034 3.650266 4.922016 2.652050 6.135202 6.008572 5.148778 1.491967 7.551961 3.333495 5.455896 0.000000 6.428565 2.460127 6.905593 2.428795 4.892656 5.024984 4.237203 6.322693 2.459990 2.820756 3.775135 7.066787 1.381752 7.097719 5.151780 8.549190 0.000000 6.543862 4.367927 5.339879 4.942165 4.394668 5.216427 5.093109 5.535943 2.576126 3.875938 2.990078 6.663647 1.512909 5.792485 6.434758 8.120755 2.513522 0.000000 6.179460 1.453153 7.590076 1.247308 5.141966 4.857130 3.743886 6.601212 2.918166 2.496036 4.339390 7.079680 2.505285 7.618660 4.266343 8.504573 1.457384 3.884210 0.000000 4.491421 4.661960 2.889397 6.249862 2.171672 3.437577 4.013404 2.983551 2.192015 3.465834 1.092084 4.242610 2.789834 3.156964 5.523672 5.627915 4.159689 2.647249 5.006387 0.000000 4.103708 7.732497 2.144373 9.834882 3.527612 4.442817 5.820578 2.150601 5.769389 6.330412 4.394003 2.716536 6.891133 1.109467 6.937698 2.934298 8.168797 6.899381 8.623665 4.264594 0.000000 4.327557 6.933827 2.130100 8.865026 2.960355 4.166877 5.381039 2.145275 4.764744 5.566381 3.392531 3.259907 5.706702 1.112315 6.686517 4.043232 7.020384 5.566711 7.636574 3.066800 1.800250 0.000000 3.797626 2.820335 7.330242 4.622795 4.540914 3.285315 2.164984 5.536602 4.257593 2.894589 4.929051 5.155706 5.243965 6.990793 1.104701 6.152101 5.175472 6.667724 4.164349 5.995448 7.616778 7.436601 0.000000 3.834136 2.774830 7.607156 4.569924 4.555607 3.304450 2.164861 5.562331 4.249351 2.874622 4.937259 5.194227 5.231619 7.000065 1.104362 6.198886 5.149871 6.664710 4.122343 6.015169 7.640014 7.214002 1.768247 0.000000 2.609190 3.904844 6.909564 5.978004 4.112120 2.684399 2.162351 4.754674 4.681745 3.471352 4.933222 4.038919 5.945418 6.249538 1.101203 4.808706 6.177256 7.253903 5.355796 6.004091 6.697143 6.685534 1.794478 1.796235 0.000000 2.787554 7.552499 5.267123 9.844831 4.331179 4.044548 5.207554 3.336390 6.606665 6.366218 5.707199 2.156911 8.034957 4.033712 5.571726 1.105879 8.970744 8.671342 8.838201 6.243405 3.626424 4.523633 6.376955 6.165930 4.828762 0.000000 3.402569 8.038056 4.041121 10.309482 4.209895 4.415331 5.765124 2.853211 6.640824 6.720520 5.491839 2.145532 7.991769 3.002815 6.445909 1.102132 9.095303 8.373198 9.200330 5.771267 2.278360 3.727656 7.129075 7.193224 5.863772 1.789673 0.000000 2.721325 7.494263 4.958550 9.786671 4.329309 4.000270 5.144733 3.367162 6.583422 6.319169 5.703842 2.147915 8.012755 4.132162 5.480390 1.105193 8.935222 8.665340 8.787184 6.248662 3.735071 4.972626 6.026288 6.320195 4.734546 1.781387 1.788780 0.000000 7.511380 3.430817 7.671942 2.680189 5.891628 6.104792 5.328037 7.293869 3.465742 3.913149 4.686833 8.105449 2.161008 7.960903 6.194740 9.593403 1.093453 2.740029 2.159740 4.900570 9.051780 7.825405 6.160532 6.134968 7.238361 10.026598 10.100235 9.992815 0.000000 6.523410 4.879049 5.108548 5.615578 4.309786 5.270117 5.323044 5.309550 2.884636 4.233888 2.965376 6.503080 2.171867 5.406138 6.718581 7.918681 3.247668 1.106207 4.535316 2.442683 6.500076 4.985889 7.115676 6.892744 7.459053 8.396344 8.099432 8.584780 3.510926 0.000000 6.505576 4.873680 4.720483 5.616562 4.304125 5.257081 5.309681 5.302149 2.882163 4.226720 2.959719 6.486289 2.171125 5.425258 6.700651 7.898572 3.248006 1.106103 4.534324 2.418264 6.504502 5.337459 6.869034 7.095817 7.445542 8.568070 8.064856 8.383592 3.512860 1.779216 0.000000 7.583382 4.873915 6.356902 4.936124 5.478644 6.228592 5.967287 6.637668 3.498488 4.654558 4.077117 7.755083 2.169017 6.866759 7.217722 9.217239 2.615665 1.101856 4.073041 3.736651 7.970840 6.605093 7.370281 7.363997 8.107519 9.758031 9.474580 9.748620 2.375102 1.788154 1.788523 0.000000 5.519264 7.818947 0.991792 9.605690 3.996600 5.296143 6.457338 3.272434 5.495450 6.482756 4.130287 4.409742 6.209501 2.031269 7.817980 5.072868 7.570512 5.762762 8.365446 3.482071 2.426042 2.370623 8.311123 8.544764 7.876244 5.903914 4.544327 5.673217 8.258915 5.435598 5.100345 6.715868 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6661435 0.2470641 0.1828309</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= 211 211 211 211 211 MxSgAt= 33 MxSgA2= 33.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 9028 LenP2D= 29543.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 218 RedAO= T EigKep= 2.12D-04 NBF= 218</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 211 211 211 211 211 MxSgAt= 33 MxSgA2= 33.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-879.384194758437</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-879.297092670484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.087102087953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-879.593796841849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.296704171365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-879.671539441275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.077742599426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-879.754786378012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.083246936737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-879.763769304867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008982926855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-879.765473334942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001704030075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-879.765772652517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000299317575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-879.765794778263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022125746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-879.765797268167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002489905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-879.765934128865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000136860698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-879.765934432300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000303435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-879.765934410552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000021748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-879.765934588158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000177607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-879.765934596499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-879.765934597403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-879.765934597545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-879.765934597559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-879.765934597563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-879.765934598</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">8.769661694516e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.849111086057e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.694928079494e+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=290340116.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      164240 IEndB=      164240 NGot=  2818572288 MDV=  2533483793</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2533483793 LenY=  2533435828</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  23871 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.62064188e+00 1.61866278e+00 7.84049633e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006406821 -0.045548893 -0.003406616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016459486 -0.020044150 -0.000778795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000708945 -0.000818693 -0.033741481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030140186 -0.028704028 -0.002969800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020718007 0.024837848 0.000724696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035233752 -0.008550496 -0.001691132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000779994 -0.009444305 -0.000640592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016295417 0.010341190 0.003905107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000841193 0.025447717 0.002022250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009511789 -0.016504987 -0.001563532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009909087 0.003524218 0.000956595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026725163 0.019474909 -0.000240595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030393324 0.011934598 0.001902327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001829024 -0.002978355 0.016531129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002642956 -0.007460910 -0.000366833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009583286 -0.000501433 -0.000875191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019840578 -0.015954253 -0.001742286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002122118 0.001429623 -0.000164149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002476905 0.043423490 0.002911121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001922345 0.005862313 -0.000292921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006840514 -0.004870824 0.009900100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007974647 0.003054975 0.010477896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006158717 -0.003050165 -0.002785476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006328735 -0.003358206 0.001860374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005397235 -0.000644483 0.000130629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005598363 -0.001473976 0.006630564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004098952 0.003653789 -0.002105623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001332206 -0.004497291 -0.001069251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005698500 -0.000284156 -0.000243208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005555423 0.002713393 0.004352449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005836581 0.003126999 -0.003436784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004965984 0.000114797 -0.000138993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009360415 0.015749745 -0.004051981</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.045548893</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012713394</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-879.787264780137</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-879.787303911403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039131266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-879.787301674020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002237383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-879.787304471426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002797406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-879.787439706699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000135235273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-879.787439651559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000055140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-879.787439935737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000284178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-879.787440124070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000188333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-879.787440158918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-879.787440159589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-879.787440159689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-879.787440159737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-879.787440159739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-879.787440160</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.756606172197e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.816101630385e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.679403393614e+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=290340116.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      164240 IEndB=      164240 NGot=  2818572288 MDV=  2533483793</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2533483793 LenY=  2533435828</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  23871 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="218">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218</array>
                     <array dataType="xsd:string" dictRef="x:label" size="218">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="218">-18.829858 -18.813369 -18.773121 -18.747919 -10.023150 -9.979517 -9.977991 -9.970640 -9.969160 -9.950024 -9.932467 -9.931693 -9.925073 -9.924632 -9.920403 -9.919498 -9.918191 -9.910143 -9.891888 -1.018433 -1.005203 -0.936849 -0.936739 -0.801468 -0.766882 -0.758943 -0.712504 -0.700148 -0.667356 -0.660296 -0.634781 -0.625672 -0.588928 -0.571237 -0.532380 -0.524630 -0.494706 -0.477013 -0.466226 -0.462221 -0.433133 -0.421276 -0.418285 -0.408815 -0.401733 -0.388017 -0.387070 -0.386614 -0.377142 -0.376581 -0.373181 -0.362237 -0.357489 -0.357325 -0.353773 -0.343522 -0.326607 -0.325829 -0.316834 -0.297701 -0.295821 -0.290750 -0.266791 -0.248018 -0.231161 -0.222280 -0.210395 -0.194194 -0.093984 -0.055296 -0.027402 -0.013409 0.032131 0.047148 0.052932 0.063815 0.078822 0.079904 0.094668 0.101731 0.111607 0.119612 0.122531 0.129326 0.130685 0.136530 0.144966 0.150180 0.155635 0.156775 0.158626 0.167694 0.171374 0.174323 0.182373 0.189144 0.193496 0.210290 0.220994 0.227332 0.232980 0.235529 0.244031 0.247660 0.249980 0.253155 0.270765 0.275537 0.277426 0.285258 0.287422 0.291871 0.293759 0.308605 0.319591 0.323539 0.331053 0.338716 0.345094 0.347562 0.359038 0.368077 0.373757 0.377930 0.389887 0.393002 0.406640 0.411158 0.418276 0.425046 0.432375 0.442977 0.447519 0.465771 0.476898 0.478999 0.487437 0.491057 0.500844 0.504271 0.543411 0.549548 0.563284 0.577092 0.589786 0.606827 0.620482 0.635671 0.649075 0.660708 0.691845 0.700972 0.735918 0.754392 0.764575 0.769104 0.779640 0.817805 0.822953 0.830354 0.851994 0.856419 0.867178 0.872069 0.891790 0.904046 0.908416 0.934106 0.954387 0.981854 1.001090 1.005054 1.023092 1.028101 1.046391 1.060922 1.067410 1.080227 1.084140 1.087081 1.096220 1.108124 1.139875 1.151719 1.183442 1.218109 1.235661 1.247583 1.260593 1.288792 1.305637 1.313481 1.331822 1.352086 1.414705 1.624260 1.674037 1.741824 1.783658 22.275158 22.459026 22.478958 22.511706 22.557392 22.586512 22.610136 22.617461 22.619412 22.642264 22.666270 22.715224 22.761154 22.781351 22.816849 41.460365 41.509578 41.544607 41.564501</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="218">29.115689 29.114783 29.119245 29.116875 15.956756 15.954157 15.955552 15.952111 15.959179 15.955285 15.952667 15.953544 15.951692 15.952346 15.953128 15.953117 15.955387 15.955349 15.955783 2.466220 2.502990 2.730383 2.543043 1.634853 1.584505 1.716291 1.610225 1.658615 1.611485 1.610283 1.640657 1.574436 1.655031 1.854795 1.668576 1.635304 1.472655 1.450052 1.617681 1.503741 1.339707 1.313635 1.483978 1.259791 1.384841 1.563792 1.248305 1.114797 1.468793 1.225108 1.422026 1.796246 1.210701 1.563159 1.830157 1.425125 1.501253 1.411206 2.086285 2.129965 1.704364 2.065166 1.470945 1.516583 2.130282 2.452164 1.543914 1.643555 1.724720 1.762702 1.839098 1.680324 1.700325 2.347910 1.735745 1.326535 1.789401 1.688740 1.432005 1.419177 1.482548 1.343202 1.610906 1.404446 1.345408 1.318887 1.350773 1.220225 1.165017 1.471173 1.555043 1.381904 1.378262 1.660226 1.551145 1.008376 1.749144 1.582999 1.132686 1.322007 1.277906 1.375799 1.561282 1.765960 1.475813 1.770765 2.067612 1.611866 1.345136 1.686566 1.589031 1.439580 1.765604 1.857925 1.877563 1.925305 1.657464 1.606072 1.622197 1.747161 1.847676 1.739846 2.427242 2.149376 1.718430 1.955403 1.417018 1.734210 2.491325 1.687702 2.286374 1.669645 2.549753 2.267575 2.565232 1.615519 1.567388 1.976983 2.600295 2.678471 2.215789 2.028444 3.046364 1.758536 2.033376 3.169184 2.686400 2.484620 2.892998 2.179358 2.795973 2.188639 2.582415 2.647530 2.544340 2.507727 2.409219 2.692146 2.592190 2.685827 3.142188 2.681423 3.009887 2.607941 2.757506 2.667378 2.732238 2.900325 2.683576 2.820721 2.699292 2.646419 2.790872 2.629259 2.817388 2.561059 2.564269 2.795580 2.555063 2.752149 2.861192 2.940637 2.769321 3.011396 2.785860 3.114468 3.084482 2.979608 3.179162 3.101084 2.878297 2.881817 2.727584 2.957217 2.828331 4.591628 5.185712 5.357361 5.480395 57.408998 57.408781 57.410617 57.406287 57.407402 57.402361 57.392439 57.400520 57.399028 57.391497 57.402108 57.398014 57.395378 57.399253 57.386713 105.853226 105.845954 105.843217 105.840933</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.756606172197D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5892.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Aug  4 19:42:12 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.212577 -0.218492 -0.420006 -0.201670 0.193822 -0.030262 0.246501 0.189697 0.319060 0.052066 -0.654887 0.226160 0.374139 -0.528532 -0.793012 -0.813381 -0.522097 -0.816553 0.106731 0.258780 0.202344 0.202695 0.251366 0.249735 0.243119 0.247368 0.257307 0.257309 0.261425 0.240086 0.244847 0.242629 0.344282</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="63">-9.97952 -9.97799 -9.97064 -9.96916 -9.95002 -9.93247 -9.93169 -9.92507 -9.92463 -9.92040 -9.91950 -9.91819 -9.91014 -9.89189 -1.01843 -1.00520 -0.93685 -0.93674 -0.80147 -0.76688 -0.75894 -0.71250 -0.70015 -0.66736 -0.66030 -0.63478 -0.62567 -0.58893 -0.57124 -0.53238 -0.52463 -0.49471 -0.47701 -0.46623 -0.46222 -0.43313 -0.42128 -0.41829 -0.40882 -0.40173 -0.38802 -0.38707 -0.38661 -0.37714 -0.37658 -0.37318 -0.36224 -0.35749 -0.35733 -0.35377 -0.34352 -0.32661 -0.32583 -0.31683 -0.29770 -0.29582 -0.29075 -0.26679 -0.24802 -0.23116 -0.22228 -0.21039 -0.19419</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="218">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="218">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="218">1.13239 0.85925 0.95475 0.90494 0.98451 1.18544 1.24732 0.18104 0.35065 0.45858 1.13238 0.85926 0.95197 0.90018 0.98137 1.21325 1.22904 0.13795 0.37571 0.46018 1.13241 0.85944 0.94802 0.92482 1.26130 1.01603 1.14386 0.49563 0.25128 0.41892 1.13254 0.85913 0.97888 0.85552 1.09055 1.25545 1.02602 0.25253 0.38375 0.37323 1.17427 0.81379 0.74860 0.44951 0.91928 0.90795 0.81299 -0.08589 -0.18248 0.22257 1.17437 0.81368 0.76387 0.40130 0.83086 0.88446 0.84139 -0.00880 0.10655 0.20886 1.17429 0.81389 0.74670 0.40716 0.89935 0.91602 0.80011 -0.11511 -0.10297 0.22150 1.17425 0.81391 0.74323 0.39547 0.88977 0.90477 0.83885 -0.07875 -0.12073 0.24285 1.17426 0.81383 0.74403 0.46701 0.92270 0.89293 0.82185 -0.13422 -0.24757 0.23872 1.17439 0.81371 0.76253 0.42388 0.77728 0.93244 0.83011 -0.01468 0.05945 0.20166 1.17430 0.81388 0.74205 0.63306 0.90755 0.95227 0.77161 0.18686 0.19038 0.24714 1.17449 0.81383 0.76836 0.39623 0.83082 0.84421 0.82773 -0.08259 0.03075 0.21728 1.17447 0.81384 0.76303 0.38570 0.92862 0.91316 0.71053 -0.12397 -0.12966 0.20463 1.17437 0.81415 0.73611 0.69059 0.93831 0.84254 0.81861 0.21264 0.14740 0.11337 1.17416 0.81432 0.72275 0.72142 0.95173 0.85310 0.93686 0.22673 0.14846 0.23247 1.17414 0.81433 0.72340 0.71663 0.87603 0.93408 0.94085 0.16493 0.21032 0.22249 1.17431 0.81405 0.74758 0.56445 0.94697 0.88730 0.80620 0.12072 0.16055 0.26204 1.17417 0.81428 0.72248 0.73997 0.94415 0.86689 0.92835 0.25643 0.15024 0.21369 1.17461 0.81388 0.80050 0.24527 0.80143 0.88771 0.76101 0.05592 0.17239 0.16888 0.51441 0.21101 0.51617 0.28432 0.51289 0.27775 0.50539 0.24516 0.50547 0.24553 0.50937 0.24989 0.50498 0.24499 0.50826 0.26313 0.50448 0.24128 0.51024 0.23733 0.50653 0.25379 0.50604 0.24753 0.51032 0.25053 0.49005 0.16344</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.258879 -0.241293 -0.451716 -0.207592 0.219417 -0.016542 0.239054 0.196387 0.306466 0.039233 -0.619094 0.178903 0.359650 -0.488077 -0.781996 -0.777204 -0.484174 -0.810655 0.118396 0.274587 0.199513 0.209356 0.249444 0.248998 0.240747 0.250024 0.228611 0.254238 0.252427 0.239686 0.246429 0.239148 0.346510</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.85000386e+00 1.75635506e+00 6.45669394e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-7.2440 4.4642 1.6411</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.6659</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-113.9618 -95.6312 -113.3483</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.4899 -3.8642 2.9062</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.3147 12.0159 -5.7012 8.4899 -3.8642 2.9062</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-236.0310 37.0205 -4.7193 -23.8666 80.3694 15.4734 10.6907 -10.8529 1.0337 -7.9181</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5439.7754 -1829.1963 -173.7468 182.0976 13.8916 -135.2048 6.1106 23.0757 19.5962 -1051.4277 -916.2647 -369.1031 10.4696 10.7948 -8.0840</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-879.7874402</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.021E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.366E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-4.6948406,8.9335312,-4.2386905,6.3120405,-2.8729042,2.1606794</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H14O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.8500039 1.7563551 0.6456694</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="-2.22228326"
                        y3="-1.78308432"
                        z3="0.0708932">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000097754 0.000059292 -0.000001915</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000027811 -0.000019903 -0.000001423</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000056781 -0.000039301 -0.000004262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000009617 -0.000014514 -0.000007459</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000036244 0.000018585 0.000012014</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000043943 -0.000006409 -0.000002602</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000008205 -0.000004655 0.000001924</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000018632 0.000049828 -0.000003745</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000000262 0.000017634 0.000001049</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000010270 -0.000010470 -0.000003285</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000010289 -0.000010624 -0.000003275</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000077562 -0.000116257 0.000007944</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000014322 0.000001973 0.000007929</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000037396 0.000031802 -0.000031942</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000006315 -0.000007288 0.000002487</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000005896 0.000018892 -0.000001150</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000005267 -0.000013889 -0.000005172</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000004985 -0.000000321 -0.000003438</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000021696 0.000036255 0.000013852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000011080 0.000002796 -0.000000788</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000005287 -0.000008450 0.000001692</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000012804 0.000003872 0.000008488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000352 -0.000001731 -0.000002570</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002900 0.000000817 -0.000002196</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000003057 0.000001309 0.000000299</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000440 -0.000009688 0.000001442</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000007785 0.000001657 0.000006787</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000002718 0.000003233 -0.000007239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000002744 -0.000001402 -0.000001618</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001010 -0.000000573 0.000002155</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000758 0.000001792 -0.000001091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000002208 -0.000001687 -0.000000444</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000032635 0.000017426 0.000017554</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.60622132"
                        y3="-1.20376614"
                        z3="-0.05010611"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.14525994"
                        y3="2.63380672"
                        z3="-0.80523292"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.89468399"
                        y3="-0.93723604"
                        z3="-0.11378703"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.29972817"
                        y3="0.34502282"
                        z3="0.13370019"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.01601013"
                        y3="-1.05295832"
                        z3="0.06753099"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.2642059"
                        y3="-1.61870485"
                        z3="0.00498498"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.75447557"
                        y3="0.46874183"
                        z3="0.18353274"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.09756791"
                        y3="0.75835642"
                        z3="0.06093041"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.31309566"
                        y3="-0.6626211"
                        z3="0.0087011"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.23220691"
                        y3="1.25838201"
                        z3="0.1171515"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.27267175"
                        y3="-0.81261435"
                        z3="0.13612965"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.27256217"
                        y3="1.63032264"
                        z3="0.03819623"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.52162401"
                        y3="1.74633664"
                        z3="0.32098802"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.52323878"
                        y3="-3.10510163"
                        z3="-0.06499597"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.65020083"
                        y3="-1.38553344"
                        z3="0.14809414"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.53589304"
                        y3="1.07374714"
                        z3="-0.02061337"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.09732502"
                        y3="3.13250918"
                        z3="0.07845362"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.78971464"
                        y3="-0.36068607"
                        z3="-0.06470072"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.42593364"
                        y3="2.33312439"
                        z3="0.12399849"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.61241922"
                        y3="1.54370551"
                        z3="0.31613261"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.26309559"
                        y3="2.23830786"
                        z3="1.28450883"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.06125729"
                        y3="-3.36636941"
                        z3="-0.99378043"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.16840801"
                        y3="-3.43081186"
                        z3="0.77004022"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.42199626"
                        y3="-3.66898589"
                        z3="-0.03017648"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.82299933"
                        y3="-2.00139339"
                        z3="1.05021654"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.40592434"
                        y3="-0.58358744"
                        z3="0.12666148"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.81050014"
                        y3="-2.0361662"
                        z3="-0.73078691"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.43105877"
                        y3="1.70145738"
                        z3="-0.03789266"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.56552187"
                        y3="3.44676811"
                        z3="0.99612456"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.49769361"
                        y3="3.48549469"
                        z3="-0.78137578"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.07146054"
                        y3="3.64679939"
                        z3="0.0529217"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.60177942"
                        y3="3.50663772"
                        z3="-0.68944281"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a21" 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 a28" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.15809999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H14O4/c1-7-4-13(17)19-14-8(2)15-11(5-10(7)14)12(6-16)9(3)18-15/h4-5,16H,6H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,15,16,17,11,14,13,7,12,9,5,8,19,10,6,3,4,1,2/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33OOOO1C3C3C3C3C3C3C3C3C3CCCC3CC3HHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s5;;s2s7s9;s5s9;s1s8;s9;s3s8;s7;s12;s13;s13;s2s4s17;s11;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s18;s18;s3;/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-KIMIK2103</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000104953</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H14O4)]</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="-2.22228"
                        y3="-1.78308"
                        z3="0.07089"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.60622"
                        y3="-1.20377"
                        z3="-0.05011"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.14526"
                        y3="2.63381"
                        z3="-0.80523"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.89468"
                        y3="-0.93724"
                        z3="-0.11379"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.29973"
                        y3="0.34502"
                        z3="0.1337"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.01601"
                        y3="-1.05296"
                        z3="0.06753"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.26421"
                        y3="-1.61871"
                        z3="0.00499"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.75448"
                        y3="0.46874"
                        z3="0.18353"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.09757"
                        y3="0.75836"
                        z3="0.06093"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.3131"
                        y3="-0.66262"
                        z3="0.0087"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.23221"
                        y3="1.25838"
                        z3="0.11715"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.27267"
                        y3="-0.81261"
                        z3="0.13613"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.27256"
                        y3="1.63032"
                        z3="0.0382"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.52162"
                        y3="1.74634"
                        z3="0.32099"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.52324"
                        y3="-3.1051"
                        z3="-0.0650"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.6502"
                        y3="-1.38553"
                        z3="0.14809"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.53589"
                        y3="1.07375"
                        z3="-0.02061"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.09733"
                        y3="3.13251"
                        z3="0.07845"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.78972"
                        y3="-0.36069"
                        z3="-0.0647"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.42593"
                        y3="2.33312"
                        z3="0.1240"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.61242"
                        y3="1.54371"
                        z3="0.31613"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.2631"
                        y3="2.23831"
                        z3="1.28451"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.06126"
                        y3="-3.36637"
                        z3="-0.99378"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.16841"
                        y3="-3.43081"
                        z3="0.77004"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.4220"
                        y3="-3.66899"
                        z3="-0.03018"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.8230"
                        y3="-2.00139"
                        z3="1.05022"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.40592"
                        y3="-0.58359"
                        z3="0.12666"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.8105"
                        y3="-2.03617"
                        z3="-0.73079"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.43106"
                        y3="1.70146"
                        z3="-0.03789"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.56552"
                        y3="3.44677"
                        z3="0.99613"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.49769"
                        y3="3.4855"
                        z3="-0.78138"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.07146"
                        y3="3.6468"
                        z3="0.05292"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.60178"
                        y3="3.50664"
                        z3="-0.68944"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a21" 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 a28" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
               </bondArray>
               <formula concise="C 15 H 14 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.15809999999988</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/C15H14O4/c1-7-4-13(17)19-14-8(2)15-11(5-10(7)14)12(6-16)9(3)18-15/h4-5,16H,6H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,15,16,17,11,14,13,7,12,9,5,8,19,10,6,3,4,1,2/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33OOOO1C3C3C3C3C3C3C3C3C3CCCC3CC3HHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s5;;s2s7s9;s5s9;s1s8;s9;s3s8;s7;s12;s13;s13;s2s4s17;s11;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s18;s18;s3;/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-9506.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=000104953-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000104953</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000110 0.000025 0.018797 0.005146</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.044317e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1381.2501768027</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">218</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">512</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">218</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">68</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">68</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.222283"
                                 y3="-1.783084"
                                 z3="0.070893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.606221"
                                 y3="-1.203766"
                                 z3="-0.050106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.14526"
                                 y3="2.633807"
                                 z3="-0.805233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.894684"
                                 y3="-0.937236"
                                 z3="-0.113787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.299728"
                                 y3="0.345023"
                                 z3="0.1337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.01601"
                                 y3="-1.052958"
                                 z3="0.067531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.264206"
                                 y3="-1.618705"
                                 z3="0.004985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.754476"
                                 y3="0.468742"
                                 z3="0.183533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.097568"
                                 y3="0.758356"
                                 z3="0.06093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.313096"
                                 y3="-0.662621"
                                 z3="0.008701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.232207"
                                 y3="1.258382"
                                 z3="0.117151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.272672"
                                 y3="-0.812614"
                                 z3="0.13613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.272562"
                                 y3="1.630323"
                                 z3="0.038196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.521624"
                                 y3="1.746337"
                                 z3="0.320988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.523239"
                                 y3="-3.105102"
                                 z3="-0.064996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.650201"
                                 y3="-1.385533"
                                 z3="0.148094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.535893"
                                 y3="1.073747"
                                 z3="-0.020613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.097325"
                                 y3="3.132509"
                                 z3="0.078454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.789715"
                                 y3="-0.360686"
                                 z3="-0.064701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.425934"
                                 y3="2.333124"
                                 z3="0.123998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.612419"
                                 y3="1.543706"
                                 z3="0.316133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.263096"
                                 y3="2.238308"
                                 z3="1.284509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.061257"
                                 y3="-3.366369"
                                 z3="-0.99378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.168408"
                                 y3="-3.430812"
                                 z3="0.77004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.421996"
                                 y3="-3.668986"
                                 z3="-0.030176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.822999"
                                 y3="-2.001393"
                                 z3="1.050217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.405924"
                                 y3="-0.583587"
                                 z3="0.126661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.8105"
                                 y3="-2.036166"
                                 z3="-0.730787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.431059"
                                 y3="1.701457"
                                 z3="-0.037893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.565522"
                                 y3="3.446768"
                                 z3="0.996125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.497694"
                                 y3="3.485495"
                                 z3="-0.781376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.071461"
                                 y3="3.646799"
                                 z3="0.052922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.601779"
                                 y3="3.506638"
                                 z3="-0.689443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a33" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a21" 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 a28" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 14 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.15809999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H14O4/c1-7-4-13(17)19-14-8(2)15-11(5-10(7)14)12(6-16)9(3)18-15/h4-5,16H,6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,15,16,17,11,14,13,7,12,9,5,8,19,10,6,3,4,1,2/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33OOOO1C3C3C3C3C3C3C3C3C3CCCC3CC3HHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s5;;s2s7s9;s5s9;s1s8;s9;s3s8;s7;s12;s13;s13;s2s4s17;s11;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 4.864638 0.000000 4.596565 6.955337 0.000000 7.169434 2.304812 8.824463 0.000000 2.320321 4.205826 3.086441 6.330575 0.000000 1.410032 3.627277 4.345993 5.914607 1.428014 0.000000 2.492788 2.379127 5.510424 4.681862 2.513699 1.401048 0.000000 2.316600 5.620404 2.412028 7.782983 1.460850 2.313286 3.674473 0.000000 4.180960 2.477556 4.719019 4.162169 2.433756 2.783543 2.519532 3.864861 0.000000 3.709206 1.403021 5.604094 3.594188 2.803180 2.362321 1.419254 4.225599 1.438178 0.000000 3.634977 3.761226 3.350890 5.582032 1.405027 2.441127 2.921752 2.643819 1.421791 2.467788 0.000000 1.431567 5.894834 3.574943 8.172129 2.287496 2.270461 3.629943 1.382985 4.644631 4.589990 3.678833 0.000000 5.644116 2.855028 5.574150 3.673007 3.797680 4.244474 3.819788 5.161541 1.463371 2.485767 2.533464 6.060293 0.000000 3.769303 6.811116 1.482439 8.844480 2.633549 3.765421 5.075025 1.496549 4.730821 5.410649 3.331653 2.577669 5.802243 0.000000 3.050260 2.820304 6.851344 4.879708 3.907179 2.568686 1.510421 4.855671 3.907943 2.568077 4.432140 4.439019 5.049260 6.328219 0.000000 2.461461 7.261404 4.396450 9.558995 3.771034 3.650266 4.922016 2.652049 6.135202 6.008572 5.148778 1.491967 7.551961 3.333495 5.455896 0.000000 6.428565 2.460127 6.905593 2.428795 4.892656 5.024984 4.237203 6.322693 2.459990 2.820755 3.775135 7.066787 1.381753 7.097719 5.151780 8.549190 0.000000 6.543862 4.367927 5.339879 4.942165 4.394667 5.216427 5.093109 5.535943 2.576126 3.875938 2.990078 6.663647 1.512908 5.792485 6.434758 8.120755 2.513522 0.000000 6.179460 1.453153 7.590076 1.247307 5.141966 4.857131 3.743886 6.601213 2.918166 2.496036 4.339390 7.079681 2.505286 7.618660 4.266343 8.504574 1.457384 3.884210 0.000000 4.491421 4.661960 2.889397 6.249862 2.171671 3.437576 4.013404 2.983550 2.192015 3.465834 1.092084 4.242609 2.789834 3.156964 5.523672 5.627915 4.159689 2.647249 5.006388 0.000000 4.103709 7.732496 2.144373 9.834882 3.527612 4.442817 5.820578 2.150601 5.769389 6.330412 4.394003 2.716536 6.891133 1.109467 6.937698 2.934298 8.168797 6.899380 8.623665 4.264593 0.000000 4.327557 6.933827 2.130100 8.865026 2.960355 4.166877 5.381040 2.145275 4.764745 5.566382 3.392531 3.259907 5.706702 1.112315 6.686518 4.043232 7.020384 5.566712 7.636575 3.066800 1.800249 0.000000 3.797625 2.820334 7.330242 4.622795 4.540913 3.285314 2.164983 5.536602 4.257592 2.894589 4.929050 5.155706 5.243965 6.990792 1.104701 6.152100 5.175472 6.667724 4.164349 5.995447 7.616778 7.436601 0.000000 3.834136 2.774830 7.607156 4.569924 4.555607 3.304450 2.164861 5.562331 4.249351 2.874622 4.937259 5.194227 5.231619 7.000066 1.104362 6.198886 5.149871 6.664710 4.122344 6.015169 7.640015 7.214002 1.768246 0.000000 2.609190 3.904844 6.909564 5.978004 4.112121 2.684400 2.162351 4.754674 4.681745 3.471352 4.933222 4.038920 5.945418 6.249539 1.101202 4.808706 6.177256 7.253903 5.355796 6.004091 6.697144 6.685534 1.794477 1.796234 0.000000 2.787554 7.552498 5.267123 9.844831 4.331179 4.044548 5.207554 3.336390 6.606665 6.366218 5.707199 2.156911 8.034957 4.033712 5.571726 1.105879 8.970743 8.671341 8.838201 6.243405 3.626424 4.523633 6.376955 6.165930 4.828762 0.000000 3.402569 8.038055 4.041120 10.309481 4.209894 4.415331 5.765123 2.853210 6.640824 6.720520 5.491838 2.145532 7.991769 3.002815 6.445909 1.102132 9.095303 8.373198 9.200330 5.771266 2.278360 3.727655 7.129074 7.193224 5.863772 1.789673 0.000000 2.721325 7.494262 4.958550 9.786671 4.329309 4.000270 5.144733 3.367162 6.583421 6.319169 5.703842 2.147915 8.012755 4.132162 5.480390 1.105193 8.935221 8.665340 8.787184 6.248662 3.735072 4.972626 6.026287 6.320195 4.734546 1.781387 1.788780 0.000000 7.511379 3.430817 7.671942 2.680188 5.891628 6.104791 5.328037 7.293869 3.465742 3.913148 4.686833 8.105449 2.161009 7.960903 6.194740 9.593403 1.093454 2.740029 2.159739 4.900571 9.051780 7.825406 6.160531 6.134968 7.238360 10.026598 10.100235 9.992814 0.000000 6.523410 4.879049 5.108548 5.615578 4.309786 5.270117 5.323044 5.309551 2.884637 4.233887 2.965377 6.503080 2.171867 5.406138 6.718581 7.918681 3.247668 1.106207 4.535316 2.442684 6.500076 4.985889 7.115676 6.892744 7.459053 8.396344 8.099431 8.584780 3.510927 0.000000 6.505576 4.873680 4.720483 5.616562 4.304126 5.257082 5.309681 5.302150 2.882164 4.226720 2.959720 6.486289 2.171125 5.425259 6.700652 7.898572 3.248006 1.106103 4.534324 2.418265 6.504502 5.337460 6.869034 7.095817 7.445543 8.568071 8.064856 8.383592 3.512860 1.779216 0.000000 7.583382 4.873915 6.356902 4.936123 5.478644 6.228591 5.967287 6.637669 3.498488 4.654557 4.077117 7.755083 2.169016 6.866759 7.217722 9.217239 2.615665 1.101856 4.073041 3.736652 7.970840 6.605094 7.370280 7.363997 8.107519 9.758031 9.474580 9.748620 2.375102 1.788155 1.788523 0.000000 5.519264 7.818946 0.991792 9.605690 3.996600 5.296143 6.457338 3.272434 5.495450 6.482756 4.130286 4.409741 6.209501 2.031269 7.817980 5.072868 7.570512 5.762762 8.365446 3.482070 2.426042 2.370623 8.311122 8.544764 7.876245 5.903914 4.544327 5.673217 8.258915 5.435598 5.100345 6.715868 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H14O4</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="2.152617"
                                 y3="-1.828199"
                                 z3="-0.004377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.674623"
                                 y3="-1.229549"
                                 z3="0.059461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.083785"
                                 y3="2.602704"
                                 z3="0.788366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.962575"
                                 y3="-0.953723"
                                 z3="0.096216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.238569"
                                 y3="0.301364"
                                 z3="-0.120001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.949076"
                                 y3="-1.093933"
                                 z3="-0.027452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.33375"
                                 y3="-1.65376"
                                 z3="0.034878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.694164"
                                 y3="0.418914"
                                 z3="-0.158806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.157752"
                                 y3="0.724532"
                                 z3="-0.078226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.379014"
                                 y3="-0.694286"
                                 z3="0.001501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.174329"
                                 y3="1.21861"
                                 z3="-0.132404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.207151"
                                 y3="-0.862988"
                                 z3="-0.079952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.329669"
                                 y3="1.6009"
                                 z3="-0.084589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.467278"
                                 y3="1.690672"
                                 z3="-0.315607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.598921"
                                 y3="-3.13746"
                                 z3="0.133306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.582602"
                                 y3="-1.440862"
                                 z3="-0.067144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.595543"
                                 y3="1.050105"
                                 z3="-0.026029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.148507"
                                 y3="3.101299"
                                 z3="-0.154413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.855071"
                                 y3="-0.3822"
                                 z3="0.045482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.372089"
                                 y3="2.292291"
                                 z3="-0.159771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.557223"
                                 y3="1.48436"
                                 z3="-0.296357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.21951"
                                 y3="2.163388"
                                 z3="-1.291515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.146484"
                                 y3="-3.377452"
                                 z3="1.062253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.237529"
                                 y3="-3.478212"
                                 z3="-0.700771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.344501"
                                 y3="-3.70526"
                                 z3="0.119039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.761468"
                                 y3="-2.075966"
                                 z3="-0.954623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.341057"
                                 y3="-0.6413"
                                 z3="-0.055322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.732342"
                                 y3="-2.073622"
                                 z3="0.826525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.4885"
                                 y3="1.681176"
                                 z3="-0.030156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.607065"
                                 y3="3.394524"
                                 z3="-1.073409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.555564"
                                 y3="3.469997"
                                 z3="0.703459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.120927"
                                 y3="3.619424"
                                 z3="-0.148671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.544585"
                                 y3="3.471329"
                                 z3="0.658734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a33" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a21" 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 a28" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 14 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.15809999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H14O4/c1-7-4-13(17)19-14-8(2)15-11(5-10(7)14)12(6-16)9(3)18-15/h4-5,16H,6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,15,16,17,11,14,13,7,12,9,5,8,19,10,6,3,4,1,2/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33OOOO1C3C3C3C3C3C3C3C3C3CCCC3CC3HHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s5;;s2s7s9;s5s9;s1s8;s9;s3s8;s7;s12;s13;s13;s2s4s17;s11;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6661435 0.2470641 0.1828309</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 9028 LenP2D= 29543.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 218 RedAO= T EigKep= 2.12D-04 NBF= 218</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 211 211 211 211 211 MxSgAt= 33 MxSgA2= 33.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-879.427971568142</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-879.287467816759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.140503751383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-879.602797667632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.315329850873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-879.553756139429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.049041528203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-879.744567838684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.190811699254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-879.784020842623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039453003939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-879.786155187546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002134344923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-879.787269397895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001114210349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-879.787313913393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044515498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-879.787317853130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003939737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-879.787436700965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000118847835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-879.787436402602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000298364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-879.787437104764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000702162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-879.787437181496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-879.787437245154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000063659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-879.787437251818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-879.787437252100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-879.787437252095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-879.787437252111</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">-879.787437252</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">8.756606168709e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.816101617013e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.679403386088e+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=290340476.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      164600 IEndB=      164600 NGot=  2818572288 MDV=  2533483433</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2533483433 LenY=  2533435468</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  23871 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 2818571736 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=290185714.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 9.04D+02 2.06D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 3.04D+02 2.79D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 1.48D+00 1.04D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 9.40D-04 2.54D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">77 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 1.60D-07 3.02D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 1.67D-11 3.14D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 3.73D-15 5.41D-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 488 with 102 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 192.70 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">294.955 -6.655 194.784 -4.586 -3.420 88.370</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">601.545 -4.038 390.031 -12.495 -10.194 143.443</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">PT1968.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Aug  4 19:51:12 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-18.82986 -18.81337 -18.77312 -18.74792 -10.02315 -9.97952 -9.97799 -9.97064 -9.96916 -9.95003 -9.93247 -9.93169 -9.92507 -9.92463 -9.92040 -9.91950 -9.91819 -9.91014 -9.89189 -1.01843 -1.00520 -0.93685 -0.93674 -0.80147 -0.76688 -0.75894 -0.71250 -0.70015 -0.66736 -0.66030 -0.63478 -0.62567 -0.58893 -0.57124 -0.53238 -0.52463 -0.49471 -0.47701 -0.46623 -0.46222 -0.43313 -0.42128 -0.41829 -0.40882 -0.40173 -0.38802 -0.38707 -0.38661 -0.37714 -0.37658 -0.37318 -0.36224 -0.35749 -0.35733 -0.35377 -0.34352 -0.32661 -0.32583 -0.31683 -0.29770 -0.29582 -0.29075 -0.26679 -0.24802 -0.23116 -0.22228 -0.21040 -0.19419</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="150">-0.09398 -0.05530 -0.02740 -0.01341 0.03213 0.04715 0.05293 0.06382 0.07882 0.07990 0.09467 0.10173 0.11161 0.11961 0.12253 0.12933 0.13068 0.13653 0.14496 0.15018 0.15563 0.15677 0.15863 0.16769 0.17137 0.17432 0.18237 0.18914 0.19349 0.21029 0.22099 0.22733 0.23298 0.23553 0.24403 0.24766 0.24998 0.25315 0.27077 0.27554 0.27742 0.28526 0.28743 0.29187 0.29375 0.30860 0.31959 0.32354 0.33105 0.33871 0.34510 0.34756 0.35904 0.36808 0.37376 0.37793 0.38988 0.39300 0.40664 0.41116 0.41827 0.42505 0.43237 0.44297 0.44752 0.46577 0.47690 0.47900 0.48742 0.49106 0.50084 0.50427 0.54341 0.54955 0.56328 0.57708 0.58978 0.60683 0.62048 0.63568 0.64908 0.66071 0.69184 0.70097 0.73592 0.75439 0.76457 0.76910 0.77964 0.81781 0.82295 0.83036 0.85200 0.85642 0.86718 0.87207 0.89179 0.90404 0.90842 0.93410 0.95439 0.98185 1.00110 1.00505 1.02310 1.02810 1.04639 1.06092 1.06741 1.08023 1.08414 1.08708 1.09622 1.10813 1.13987 1.15171 1.18344 1.21811 1.23566 1.24758 1.26059 1.28879 1.30564 1.31348 1.33182 1.35208 1.41471 1.62426 1.67404 1.74183 1.78366 22.27516 22.45903 22.47896 22.51171 22.55739 22.58651 22.61014 22.61746 22.61941 22.64226 22.66627 22.71522 22.76115 22.78135 22.81685 41.46037 41.50958 41.54461 41.56450</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">-0.258884 -0.241289 -0.451720 -0.207592 0.219417 -0.016555 0.239057 0.196390 0.306501 0.039207 -0.619074 0.178907 0.359618 -0.488065 -0.782007 -0.777211 -0.484153 -0.810651 0.118397 0.274581 0.199506 0.209351 0.249445 0.249002 0.240748 0.250027 0.228614 0.254239 0.252419 0.239687 0.246430 0.239150 0.346508</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O O O C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.258884 -0.241289 -0.105212 -0.207592 0.219417 -0.016555 0.239057 0.196390 0.306501 0.039207 -0.344493 0.178907 0.359618 -0.079208 -0.042812 -0.044331 -0.231734 -0.085384 0.118397</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.86234444e+00 1.73250796e+00 -6.55439992e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.94954760e+02 -6.65453026e+00 1.94784227e+02 -4.58598929e+00 -3.41956561e+00 8.83696784e+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">-5.6192 0.0002 0.0007 0.0007 3.9380 5.6403 43.3570 51.7429 56.9729</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="93">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="93">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="93">43.3468 51.7348 56.9262 74.6587 101.2872 114.4468 144.3657 145.2552 166.5370 189.6776 203.2117 206.2068 219.0124 243.0799 263.3439 285.4818 309.0387 328.7527 357.6622 379.4470 415.4206 461.0371 465.8528 491.0735 531.7518 562.5962 570.3319 574.3827 607.6245 633.5935 658.8636 670.6119 720.4154 760.2446 765.4344 780.0405 805.0641 868.7580 886.0799 895.1626 929.7410 942.2815 960.3888 988.6674 1015.5109 1043.1780 1044.1683 1048.5276 1069.2131 1092.2452 1122.5276 1137.7049 1169.9081 1190.4268 1214.8352 1223.0317 1230.1251 1261.5255 1337.5563 1381.4122 1394.0619 1402.0575 1405.9615 1409.2141 1422.1768 1431.7175 1452.1502 1463.8949 1464.3213 1466.1365 1469.1623 1471.4402 1475.7195 1477.5366 1591.4145 1609.7027 1634.1605 1645.5285 1681.1694 2933.1247 2981.7317 2985.6975 2990.4199 2996.2946 3059.2711 3062.8509 3073.7261 3101.3265 3104.2500 3113.9237 3170.9438 3180.2524 3548.1983</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="93">5.5579 1.9687 1.6144 3.2181 3.3271 1.1698 2.9839 5.2972 1.5858 4.6331 3.3211 1.9240 3.2534 2.0722 1.4071 2.7501 4.3942 5.1378 5.8156 6.5187 5.7524 5.6021 5.9270 3.7164 5.6967 5.2390 4.2473 4.9507 4.6659 4.8003 4.7512 4.4995 6.8378 5.6839 5.3326 6.4782 6.1122 1.4142 2.7709 1.7578 2.9774 4.2494 3.1441 2.1453 1.6274 1.4802 1.4853 1.5790 2.5616 2.5695 4.5591 2.3574 2.5391 1.6175 1.7349 1.6996 1.9721 2.4745 2.1454 2.4301 1.7520 1.3589 1.2941 1.9487 2.5604 2.9539 1.0440 1.0448 1.1973 1.0475 2.9424 1.1478 1.1166 1.3704 8.2243 8.2639 8.1815 8.0864 10.2668 1.0594 1.0379 1.0380 1.1011 1.0371 1.0969 1.0978 1.0971 1.0987 1.0975 1.1003 1.0920 1.0921 1.0663</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="93">0.0062 0.0031 0.0031 0.0106 0.0201 0.0090 0.0366 0.0659 0.0259 0.0982 0.0808 0.0482 0.0919 0.0721 0.0575 0.1321 0.2473 0.3272 0.4383 0.5530 0.5849 0.7016 0.7579 0.5280 0.9491 0.9770 0.8140 0.9623 1.0150 1.1354 1.2152 1.1922 2.0909 1.9355 1.8408 2.3224 2.3340 0.6289 1.2818 0.8299 1.5164 2.2230 1.7086 1.2355 0.9888 0.9490 0.9541 1.0228 1.7254 1.8061 3.3847 1.7978 2.0475 1.3505 1.5086 1.4978 1.7583 2.3202 2.2614 2.7323 2.0061 1.5739 1.5072 2.2801 3.0512 3.5675 1.2971 1.3192 1.5126 1.3266 3.7419 1.4641 1.4327 1.7627 12.2721 12.6162 12.8727 12.9007 17.0966 5.3702 5.4369 5.4519 5.8014 5.4856 6.0486 6.0676 6.1069 6.2262 6.2310 6.2859 6.4691 6.5078 7.9098</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="93">3.7763 0.8316 1.3954 1.0525 7.8071 0.4370 3.9126 1.5143 0.2208 1.3241 4.5031 2.5398 1.0759 47.6954 92.1852 10.1427 0.8396 0.5184 5.0155 2.1150 2.7236 7.5402 1.5012 1.4884 9.2116 0.3520 2.0366 11.0902 4.1236 6.0302 16.0345 12.8837 0.9636 1.7826 8.6348 17.9555 28.4909 9.6328 74.7781 36.4750 18.5593 55.1513 6.2544 11.7604 29.3266 3.5560 2.2450 8.8849 161.9730 13.4732 19.4627 35.1346 18.5824 35.8653 11.5563 6.8375 7.1424 21.4934 41.3323 51.2919 3.4945 43.2512 20.8109 22.8995 25.3442 9.9928 14.5353 12.8545 8.0815 16.4065 18.5569 29.0919 14.9507 33.6905 69.6390 38.1517 11.8608 41.7251 620.9526 71.6071 12.5267 25.7630 54.9472 14.5024 12.1557 10.7723 10.6230 23.6210 14.0579 7.9922 2.7237 1.3951 4.5027</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="33">8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        z3="0.008701"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.232207"
                        y3="1.258382"
                        z3="0.117151"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.272672"
                        y3="-0.812614"
                        z3="0.13613"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.272562"
                        y3="1.630323"
                        z3="0.038196"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.521624"
                        y3="1.746337"
                        z3="0.320988"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.523239"
                        y3="-3.105102"
                        z3="-0.064996"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.650201"
                        y3="-1.385533"
                        z3="0.148094"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.535893"
                        y3="1.073747"
                        z3="-0.020613"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.097325"
                        y3="3.132509"
                        z3="0.078454"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.789715"
                        y3="-0.360686"
                        z3="-0.064701"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.425934"
                        y3="2.333124"
                        z3="0.123998"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.612419"
                        y3="1.543706"
                        z3="0.316133"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.263096"
                        y3="2.238308"
                        z3="1.284509"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.061257"
                        y3="-3.366369"
                        z3="-0.99378"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.168408"
                        y3="-3.430812"
                        z3="0.77004"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.421996"
                        y3="-3.668986"
                        z3="-0.030176"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.822999"
                        y3="-2.001393"
                        z3="1.050217"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.405924"
                        y3="-0.583587"
                        z3="0.126661"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.8105"
                        y3="-2.036166"
                        z3="-0.730787"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.431059"
                        y3="1.701457"
                        z3="-0.037893"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.565522"
                        y3="3.446768"
                        z3="0.996125"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.497694"
                        y3="3.485495"
                        z3="-0.781376"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.071461"
                        y3="3.646799"
                        z3="0.052922"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.601779"
                        y3="3.506638"
                        z3="-0.689443"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a21" 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 a28" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.15809999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H14O4/c1-7-4-13(17)19-14-8(2)15-11(5-10(7)14)12(6-16)9(3)18-15/h4-5,16H,6H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,15,16,17,11,14,13,7,12,9,5,8,19,10,6,3,4,1,2/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33OOOO1C3C3C3C3C3C3C3C3C3CCCC3CC3HHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s5;;s2s7s9;s5s9;s1s8;s9;s3s8;s7;s12;s13;s13;s2s4s17;s11;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
