<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000155011</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-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="-2.6650"
                        y3="2.3040"
                        z3="0.2696"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.1192"
                        y3="2.2158"
                        z3="0.2981"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.1126"
                        y3="-3.1074"
                        z3="-0.1740"/>
                  <atom elementType="O" id="a4" x3="2.4271" y3="2.3030" z3="0.3477"/>
                  <atom elementType="O" id="a5" x3="4.7602" y3="0.9211" z3="0.2595"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.9932"
                        y3="0.9270"
                        z3="0.1165"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.7523"
                        y3="-1.8303"
                        z3="0.0142"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.3897"
                        y3="0.2499"
                        z3="0.1077"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.3882"
                        y3="-1.1412"
                        z3="-0.0148"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.1562"
                        y3="0.2496"
                        z3="0.1448"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.1577"
                        y3="-1.1415"
                        z3="0.0220"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.1176"
                        y3="0.9961"
                        z3="0.1916"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.1143"
                        y3="-1.8877"
                        z3="-0.0626"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.6039"
                        y3="0.9455"
                        z3="0.1516"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.6007"
                        y3="-1.8366"
                        z3="-0.0935"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.8083"
                        y3="-1.1395"
                        z3="-0.0492"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.3687"
                        y3="0.9448"
                        z3="0.2243"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.8100"
                        y3="0.2487"
                        z3="0.0730"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.3719"
                        y3="-1.8373"
                        z3="-0.0215"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.5764"
                        y3="0.2477"
                        z3="0.1806"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.5779"
                        y3="-1.1404"
                        z3="0.0580"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.0910"
                        y3="-1.9000"
                        z3="-0.1348"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.6763"
                        y3="3.0571"
                        z3="-0.9402"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.3415"
                        y3="1.3518"
                        z3="-0.9685"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.6085"
                        y3="-2.9196"
                        z3="-0.1892"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.3931"
                        y3="-2.9201"
                        z3="-0.1169"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.9234"
                        y3="-2.9786"
                        z3="-0.2255"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.6914"
                        y3="-1.7354"
                        z3="0.7659"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.6639"
                        y3="-1.5814"
                        z3="-1.0120"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.5397"
                        y3="2.6902"
                        z3="0.3589"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.8081"
                        y3="1.8669"
                        z3="0.2829"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.6590"
                        y3="2.9913"
                        z3="-1.4168"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.9070"
                        y3="2.7118"
                        z3="-1.6388"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.4795"
                        y3="4.1040"
                        z3="-0.6936"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.4854"
                        y3="-1.2013"
                        z3="0.1274"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.2931"
                        y3="1.8413"
                        z3="-0.7435"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.6886"
                        y3="2.0727"
                        z3="-1.4706"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.5346"
                        y3="0.5000"
                        z3="-1.6281"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
               </bondArray>
               <formula concise="C 17 H 14 O 7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">316.1776999999998</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/C17H14O7/c1-6-4-7-11(17(24-3)12(6)19)14(21)10-8(13(7)20)5-9(18)16(23-2)15(10)22/h4-5,18-19,22H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,24,23,15,19,16,9,11,21,10,8,18,13,12,17,20,14,7,6,3,2,4,5,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:38OO1O1OOOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s10;s2s8s10;s3s9s11;s1s8;s9;s15;s4s10;s6s14s16;s11;s5s17;s7s19s20;s16;s1;s5;s15;s19;s22;s22;s22;s4;s6;s23;s23;s23;s7;s24;s24;s24;/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-6104.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=000155011.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000155011</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="38">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 14 15 15 16 16 17 19 19 20 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">14 23 12 13 17 30 20 24 18 31 21 35 9 12 14 13 15 11 12 17 13 19 18 16 25 18 22 20 21 26 21 27 28 29 32 33 34 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.365 1.4251 1.2243 1.2248 1.365 0.9683 1.3642 1.4253 1.3645 0.9723 1.3628 0.9726 1.3965 1.4772 1.4 1.4773 1.4 1.3965 1.4772 1.3999 1.4771 1.4001 1.3951 1.3951 1.0872 1.3936 1.4937 1.3951 1.3951 1.0872 1.3935 1.0953 1.0949 1.0951 1.0942 1.095 1.0934 1.0935 1.0946 1.0945</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">14 17 20 18 21 9 9 12 8 8 13 11 11 12 10 10 13 2 2 8 3 3 9 1 1 8 9 9 16 15 15 18 4 4 10 6 6 14 11 11 21 5 5 17 7 7 19 16 16 16 27 27 28 1 1 1 32 32 33 5 5 5 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">23 30 24 31 35 12 14 14 13 15 15 12 17 17 13 19 19 8 10 10 9 11 11 8 18 18 16 25 25 18 22 22 10 20 20 14 16 16 21 26 26 17 21 21 19 20 20 27 28 29 28 29 29 32 33 34 33 34 34 36 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">116.9307 111.0832 116.9524 108.718 108.5684 120.4813 119.9084 119.6102 120.4732 119.9212 119.6056 120.4718 119.9166 119.6116 120.4853 119.9139 119.6007 120.4674 120.4859 119.0467 120.4884 120.4698 119.0416 122.4131 117.5972 119.9897 119.9809 120.394 119.6251 120.1062 119.152 120.7418 122.432 117.5781 119.9898 119.9705 119.936 120.0935 119.9758 120.9697 119.0544 120.1799 119.7263 120.0937 119.356 120.5338 120.1102 112.0075 110.3175 110.3067 107.4616 107.4708 109.168 110.1892 111.6774 108.2455 109.5189 108.5101 108.624 108.2349 110.5469 110.8557 108.5808 108.5932 109.9599</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="86">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">23 23 14 14 14 30 30 24 24 20 20 20 31 31 35 35 12 12 14 14 9 9 14 14 9 9 12 12 8 8 15 15 8 8 13 13 12 12 17 17 11 11 17 17 11 11 12 12 10 10 19 19 10 10 13 13 1 1 8 8 9 9 25 25 15 15 22 22 15 15 15 18 18 18 4 4 10 10 11 11 26 26 5 5 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 1 1 1 1 4 4 5 5 5 5 5 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">14 14 23 23 23 17 17 20 20 24 24 24 18 18 21 21 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 11 11 11 11 12 12 12 12 17 17 17 17 13 13 13 13 19 19 19 19 18 18 18 18 16 16 16 16 18 18 18 18 22 22 22 22 22 22 20 20 20 20 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="86">8 18 32 33 34 10 20 17 21 36 37 38 14 16 19 20 13 15 13 15 2 10 2 10 1 18 1 18 3 11 3 11 16 25 16 25 13 19 13 19 2 8 2 8 4 20 4 20 3 9 3 9 21 26 21 26 6 16 6 16 18 22 18 22 6 14 6 14 27 28 29 27 28 29 5 21 5 21 7 20 7 20 7 19 7 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="86">90.0038 -89.9596 75.2096 -46.7448 -166.2757 -0.7257 179.3914 -90.089 90.002 -178.1356 63.0635 -59.1389 -4.9993 174.9669 -177.1092 2.9064 -0.0115 -179.9941 179.9879 0.0053 179.9512 -0.0329 -0.0481 179.9677 -179.9616 0.0009 0.0378 -179.9997 -179.7838 0.0423 0.1989 -179.975 -0.0134 179.9877 -179.9962 0.0049 -0.0164 179.9867 179.9869 -0.01 -179.937 0.0472 0.0597 -179.9561 -179.8707 0.0094 0.1325 -179.9873 179.798 -0.0281 -0.2051 179.9688 0.0074 -179.9932 -179.9894 0.0099 -0.0686 179.9653 179.9672 0.001 0.0154 179.9934 -179.9857 -0.0077 -179.9754 -0.0092 0.047 -179.9868 0.125 119.7797 -119.534 -179.8972 -60.2425 60.4438 -0.0292 179.8795 -179.9151 -0.0064 -179.9889 -0.0044 0.0117 179.9962 -0.1027 179.913 179.9882 0.0039</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">201</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">228</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">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 14878 NPrTT= 77574 LenC2= 12542 LenP2D= 39948.</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= 268 RedAO= T EigKep= 1.12D-04 NBF= 268</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268</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 16 out of a maximum of 201</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="108">0.00206 0.00491 0.00906 0.01093 0.01362 0.01396 0.01594 0.01658 0.01726 0.01793 0.01838 0.01895 0.01979 0.02072 0.02118 0.02121 0.02124 0.02144 0.02151 0.02158 0.02164 0.02169 0.02176 0.02245 0.02456 0.02809 0.04323 0.04604 0.07198 0.07320 0.09893 0.10148 0.10624 0.10806 0.10861 0.13761 0.15680 0.15837 0.15919 0.15964 0.16000 0.16000 0.16009 0.16010 0.16068 0.16093 0.16236 0.17441 0.21011 0.21257 0.22977 0.23663 0.24251 0.24433 0.24644 0.24917 0.24930 0.24970 0.24986 0.24994 0.25004 0.25036 0.25448 0.25764 0.27939 0.29320 0.33012 0.33161 0.33583 0.34029 0.34134 0.34230 0.34238 0.34259 0.34319 0.34360 0.34421 0.34497 0.34850 0.35104 0.35157 0.35570 0.37909 0.38762 0.39942 0.41424 0.41893 0.42683 0.44629 0.44842 0.45716 0.45815 0.46013 0.46407 0.46930 0.47442 0.48838 0.50993 0.51568 0.52306 0.52800 0.52883 0.53825 0.58399 0.68807 0.85590 0.92128 0.98280</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.20681224D-06.</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">0.00151016 0.00000125 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000088 0.00000040 0.00000040</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="191">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="191">2.66158 2.80407 2.47485 2.41044 2.59746 1.99616 2.65184 2.80261 2.62512 1.89208 2.61989 1.88648 2.72178 2.79244 2.69314 2.82035 2.66994 2.70573 2.76067 2.72699 2.81509 2.65307 2.70337 2.66298 2.06887 2.67488 2.85324 2.68237 2.66722 2.06456 2.68761 2.08221 2.08912 2.08911 2.08979 2.07751 2.07988 2.07868 2.07723 2.08943 2.09207 1.83639 2.08469 1.86007 1.88223 2.07475 2.04450 2.16188 2.12656 2.10926 2.04727 2.12362 2.08586 2.07363 2.09402 2.10755 2.08140 2.11626 2.07649 2.09011 2.11505 2.11409 2.05402 2.25010 1.93168 2.09986 2.13684 2.04494 2.10133 2.03870 2.14741 2.09703 2.11241 2.09042 2.08033 2.06988 2.07849 2.13459 2.08399 2.09374 2.10545 2.21262 1.97827 2.08954 2.08827 2.07657 2.11834 1.93963 1.93516 1.93741 1.89808 1.89847 1.85247 1.92091 1.90527 1.82752 1.94083 1.92636 1.93965 1.82663 1.92315 1.91887 1.94499 1.92578 1.92243 1.02017 -2.18212 0.77275 -1.36196 2.84308 0.00214 -3.13169 -0.69637 2.52593 -3.12475 1.06550 -1.05661 -0.04559 3.11875 -3.12147 0.01523 -0.09257 3.03386 3.11524 -0.04152 -3.04056 0.07359 0.03007 -3.13898 -3.12816 0.07923 0.08327 -2.99253 -3.09482 0.05354 0.06143 -3.07340 -0.01192 -3.14034 3.11518 -0.01324 -0.02274 3.14141 3.10534 -0.01370 3.09815 -0.01662 -0.03001 3.13840 -3.09571 0.03817 0.03275 -3.11655 -3.12952 0.00531 -0.01014 3.12469 -0.00564 3.13464 -3.12484 0.01544 0.01080 3.12887 3.09769 -0.06742 0.02663 -3.12627 -3.12855 0.00174 3.13074 0.01278 0.00011 -3.11785 -0.00923 2.10407 -2.12456 3.12070 -1.04919 1.00537 0.03435 3.09061 -3.09963 -0.04336 3.13697 0.00039 -0.00331 -3.13988 -0.04489 3.09172 -3.11206 0.02455</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="191">-0.00011 -0.00002 0.00007 -0.00002 0.00012 0.00030 -0.00008 0.00010 -0.00007 -0.00008 -0.00007 0.00001 0.00005 0.00014 0.00014 0.00008 -0.00002 0.00003 0.00001 0.00021 0.00005 0.00005 0.00012 0.00007 0.00001 -0.00001 0.00006 -0.00001 0.00002 0.00001 0.00016 0.00004 0.00002 0.00001 0.00003 0.00001 0.00004 0.00000 0.00007 0.00006 0.00007 0.00023 -0.00026 0.00004 0.00005 -0.00002 -0.00002 0.00004 0.00004 0.00002 -0.00006 0.00000 0.00001 0.00000 0.00007 0.00000 -0.00007 0.00010 -0.00008 -0.00002 0.00002 0.00006 -0.00008 0.00010 -0.00007 -0.00003 0.00003 0.00001 -0.00005 -0.00002 0.00000 0.00002 0.00022 -0.00018 -0.00004 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00016 0.00014 0.00002 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00005 0.00000 0.00000 0.00000 -0.00004 -0.00002 -0.00002 0.00002 0.00003 0.00003 -0.00004 0.00000 0.00001 0.00003 0.00001 0.00003 0.00008 0.00006 0.00004 0.00003 -0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00006 -0.00001 0.00006 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00005 -0.00004 -0.00002 -0.00002 0.00003 0.00002 0.00001 0.00000 0.00001 0.00002 0.00003 0.00005 -0.00004 0.00004 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="191">0.00017 0.00014 0.00014 0.00010 0.00012 0.00019 0.00007 0.00020 -0.00010 -0.00003 -0.00009 0.00003 0.00007 0.00009 0.00005 0.00011 0.00001 0.00020 0.00001 0.00028 0.00010 -0.00001 0.00017 0.00006 0.00003 0.00005 0.00011 0.00012 0.00002 0.00005 0.00024 0.00013 0.00005 0.00007 0.00013 0.00007 0.00009 0.00009 0.00007 0.00011 -0.00009 0.00050 -0.00011 -0.00046 -0.00023 0.00004 0.00000 -0.00005 0.00007 0.00002 -0.00009 -0.00009 0.00006 0.00003 0.00016 0.00004 -0.00020 0.00001 -0.00001 -0.00001 0.00006 0.00012 -0.00018 0.00000 0.00010 -0.00008 0.00007 0.00000 -0.00007 -0.00012 0.00008 0.00004 0.00035 -0.00019 -0.00016 0.00010 -0.00020 0.00011 -0.00007 0.00003 0.00003 0.00004 -0.00005 0.00002 -0.00012 0.00002 0.00010 -0.00016 0.00010 0.00004 0.00006 0.00006 -0.00009 -0.00010 0.00013 -0.00024 0.00036 0.00011 -0.00030 -0.00032 0.00010 0.00002 0.00022 0.00012 -0.00014 0.00077 0.00109 0.00172 0.00125 0.00166 0.00033 0.00022 0.00083 0.00059 0.00011 -0.00002 0.00008 -0.00051 -0.00119 0.00028 0.00009 -0.00001 0.00006 0.00011 0.00018 -0.00014 -0.00020 -0.00027 -0.00032 0.00033 -0.00003 0.00045 0.00009 0.00068 0.00013 0.00061 0.00005 -0.00026 0.00003 -0.00019 0.00010 -0.00017 -0.00023 0.00009 0.00003 0.00023 0.00029 -0.00002 0.00004 0.00002 0.00013 0.00026 0.00038 -0.00059 -0.00004 -0.00053 0.00002 -0.00004 -0.00013 -0.00010 -0.00019 -0.00107 -0.00036 -0.00077 -0.00006 0.00017 0.00034 -0.00013 0.00004 0.00071 0.00000 0.00055 -0.00017 0.00015 0.00019 0.00016 0.00033 0.00037 0.00034 -0.00042 -0.00016 -0.00054 -0.00028 -0.00032 -0.00012 -0.00023 -0.00003 0.00071 0.00051 0.00048 0.00028</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="191">-0.00029 0.00000 0.00008 -0.00009 0.00003 0.00026 0.00002 0.00046 -0.00003 -0.00005 -0.00009 0.00005 0.00006 0.00011 0.00004 0.00017 -0.00005 -0.00012 -0.00016 0.00001 0.00015 0.00010 0.00007 0.00015 0.00001 -0.00001 0.00006 -0.00012 0.00011 0.00000 0.00013 0.00001 0.00002 -0.00001 -0.00003 -0.00001 0.00004 -0.00007 0.00012 0.00006 0.00010 0.00021 -0.00125 0.00077 0.00041 0.00000 0.00002 -0.00003 0.00007 -0.00005 -0.00002 0.00020 0.00010 -0.00030 0.00001 -0.00007 0.00006 0.00030 -0.00021 -0.00012 0.00009 0.00011 -0.00019 0.00024 -0.00026 0.00003 0.00003 0.00012 -0.00015 0.00003 -0.00007 0.00004 0.00004 -0.00001 -0.00003 -0.00017 0.00023 -0.00007 0.00003 0.00005 -0.00008 -0.00055 0.00050 0.00004 0.00017 -0.00009 -0.00009 -0.00010 -0.00002 0.00004 -0.00001 0.00008 0.00003 -0.00007 0.00008 0.00010 -0.00004 0.00004 -0.00009 0.00004 -0.00040 -0.00010 0.00016 0.00021 0.00007 -0.00232 -0.00225 0.00059 0.00064 0.00066 0.00119 0.00039 -0.00103 -0.00096 -0.00102 -0.00103 -0.00080 0.00095 0.00151 0.00014 -0.00014 -0.00035 -0.00031 -0.00025 -0.00020 0.00108 -0.00043 0.00097 -0.00054 0.00035 0.00028 0.00046 0.00039 0.00188 0.00042 0.00183 0.00037 -0.00006 -0.00018 -0.00001 -0.00013 -0.00110 -0.00104 -0.00050 -0.00044 -0.00030 0.00117 -0.00089 0.00057 -0.00025 0.00054 0.00033 0.00113 -0.00115 0.00030 -0.00122 0.00024 0.00012 0.00008 0.00018 0.00014 0.00039 -0.00018 0.00047 -0.00011 0.00023 0.00007 0.00035 0.00019 -0.00073 -0.00015 -0.00057 0.00001 -0.00136 -0.00146 -0.00142 -0.00153 -0.00163 -0.00158 0.00051 0.00045 -0.00028 -0.00034 -0.00020 0.00009 -0.00016 0.00013 0.00021 -0.00008 0.00031 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="191">-0.00012 0.00014 0.00021 0.00001 0.00015 0.00045 0.00009 0.00066 -0.00013 -0.00008 -0.00018 0.00009 0.00013 0.00020 0.00010 0.00029 -0.00003 0.00008 -0.00015 0.00029 0.00024 0.00009 0.00025 0.00021 0.00004 0.00004 0.00017 0.00000 0.00012 0.00005 0.00037 0.00014 0.00007 0.00006 0.00009 0.00006 0.00013 0.00002 0.00018 0.00017 0.00001 0.00070 -0.00136 0.00031 0.00018 0.00004 0.00002 -0.00008 0.00014 -0.00003 -0.00011 0.00011 0.00016 -0.00027 0.00018 -0.00003 -0.00015 0.00032 -0.00023 -0.00013 0.00015 0.00023 -0.00037 0.00024 -0.00016 -0.00006 0.00010 0.00011 -0.00021 -0.00009 0.00001 0.00008 0.00040 -0.00020 -0.00019 -0.00007 0.00003 0.00004 -0.00004 0.00009 -0.00005 -0.00050 0.00045 0.00006 0.00006 -0.00007 0.00001 -0.00027 0.00008 0.00009 0.00005 0.00013 -0.00006 -0.00017 0.00021 -0.00014 0.00032 0.00014 -0.00039 -0.00027 -0.00030 -0.00008 0.00038 0.00032 -0.00007 -0.00155 -0.00115 0.00232 0.00189 0.00232 0.00153 0.00061 -0.00019 -0.00037 -0.00091 -0.00105 -0.00072 0.00045 0.00032 0.00043 -0.00006 -0.00036 -0.00024 -0.00014 -0.00002 0.00094 -0.00063 0.00070 -0.00087 0.00068 0.00025 0.00092 0.00048 0.00255 0.00054 0.00244 0.00043 -0.00032 -0.00015 -0.00021 -0.00004 -0.00127 -0.00127 -0.00041 -0.00041 -0.00006 0.00146 -0.00091 0.00061 -0.00024 0.00068 0.00059 0.00151 -0.00175 0.00027 -0.00174 0.00027 0.00008 -0.00004 0.00008 -0.00005 -0.00068 -0.00054 -0.00031 -0.00017 0.00040 0.00041 0.00022 0.00024 -0.00002 -0.00015 -0.00003 -0.00016 -0.00121 -0.00128 -0.00125 -0.00120 -0.00126 -0.00124 0.00009 0.00029 -0.00082 -0.00062 -0.00052 -0.00002 -0.00039 0.00010 0.00092 0.00043 0.00079 0.00030</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="191">2.66146 2.80420 2.47506 2.41045 2.59761 1.99661 2.65193 2.80327 2.62499 1.89200 2.61971 1.88657 2.72192 2.79264 2.69324 2.82064 2.66990 2.70582 2.76053 2.72728 2.81533 2.65316 2.70362 2.66318 2.06891 2.67492 2.85341 2.68237 2.66734 2.06461 2.68797 2.08235 2.08919 2.08917 2.08988 2.07757 2.08001 2.07870 2.07742 2.08960 2.09208 1.83710 2.08333 1.86038 1.88241 2.07479 2.04452 2.16181 2.12670 2.10923 2.04716 2.12373 2.08603 2.07336 2.09419 2.10752 2.08125 2.11658 2.07627 2.08999 2.11521 2.11431 2.05365 2.25033 1.93152 2.09980 2.13693 2.04506 2.10112 2.03860 2.14742 2.09711 2.11281 2.09022 2.08014 2.06980 2.07852 2.13463 2.08396 2.09383 2.10540 2.21211 1.97872 2.08960 2.08832 2.07650 2.11835 1.93936 1.93523 1.93749 1.89813 1.89861 1.85241 1.92074 1.90547 1.82738 1.94115 1.92650 1.93926 1.82636 1.92286 1.91879 1.94537 1.92610 1.92236 1.01861 -2.18328 0.77506 -1.36006 2.84540 0.00367 -3.13109 -0.69656 2.52556 -3.12566 1.06445 -1.05733 -0.04514 3.11907 -3.12104 0.01518 -0.09293 3.03361 3.11510 -0.04154 -3.03962 0.07295 0.03077 -3.13985 -3.12747 0.07948 0.08419 -2.99205 -3.09226 0.05409 0.06387 -3.07297 -0.01224 -3.14049 3.11497 -0.01328 -0.02400 3.14014 3.10493 -0.01412 3.09809 -0.01516 -0.03093 3.13901 -3.09595 0.03885 0.03335 -3.11504 -3.13127 0.00557 -0.01188 3.12495 -0.00556 3.13460 -3.12476 0.01539 0.01012 3.12833 3.09739 -0.06759 0.02702 -3.12586 -3.12833 0.00197 3.13072 0.01263 0.00008 -3.11801 -0.01043 2.10280 -2.12581 3.11950 -1.05045 1.00413 0.03444 3.09090 -3.10045 -0.04398 3.13645 0.00037 -0.00370 -3.13978 -0.04397 3.09215 -3.11127 0.02485</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">0.000296 0.000061 0.008112 0.001510</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">-1.530399e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 14 15 15 16 16 17 19 19 20 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">14 23 12 13 17 30 20 24 18 31 21 35 9 12 14 13 15 11 12 17 13 19 18 16 25 18 22 20 21 26 21 27 28 29 32 33 34 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4084 1.4838 1.3096 1.2755 1.3745 1.0563 1.4033 1.4831 1.3892 1.0012 1.3864 0.9983 1.4403 1.4777 1.4251 1.4925 1.4129 1.4318 1.4609 1.4431 1.4897 1.4039 1.4306 1.4092 1.0948 1.4155 1.5099 1.4194 1.4114 1.0925 1.4222 1.1019 1.1055 1.1055 1.1059 1.0994 1.1006 1.1 1.0992 1.1057</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">14 17 20 18 21 9 9 12 8 8 13 11 11 12 10 10 13 2 2 8 3 3 9 1 1 8 9 9 16 15 15 18 4 4 10 6 6 14 11 11 21 5 5 17 7 7 19 16 16 16 27 27 28 1 1 1 32 32 33 5 5 5 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">23 30 24 31 35 12 14 14 13 15 15 12 17 17 13 19 19 8 10 10 9 11 11 8 18 18 16 25 25 18 22 22 10 20 20 14 16 16 21 26 26 17 21 21 19 20 20 27 28 29 28 29 29 32 33 34 33 34 34 36 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">119.8668 105.2175 119.4439 106.5741 107.8437 118.8742 117.1411 123.8668 121.8427 120.8519 117.3001 121.6743 119.5111 118.8102 119.9783 120.7538 119.2554 121.2527 118.9743 119.7547 121.1837 121.1282 117.6869 128.9211 110.677 120.3129 122.4317 117.1665 120.3975 116.8086 123.0374 120.1508 121.0323 119.7721 119.1942 118.5951 119.0886 122.3028 119.4041 119.9623 120.6336 126.7737 113.3467 119.7216 119.6488 118.9786 121.372 111.1324 110.8763 111.0052 108.7519 108.7745 106.1388 110.06 109.1638 104.7093 111.2013 110.3722 111.1339 104.6583 110.1885 109.9431 111.4399 110.3391 110.147</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="85">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">23 23 14 14 14 30 30 24 24 20 20 20 31 31 35 35 12 12 14 14 9 9 14 14 9 9 12 12 8 8 15 15 8 8 13 13 12 12 17 17 11 11 17 17 11 11 12 12 10 10 19 19 10 10 13 13 1 1 8 8 9 9 25 25 15 15 22 22 15 15 15 18 18 18 4 4 10 10 11 11 26 26 5 5 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 1 1 1 1 4 4 5 5 5 5 5 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">14 14 23 23 23 17 17 20 20 24 24 24 18 18 21 21 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 11 11 11 11 12 12 12 12 17 17 17 17 13 13 13 13 19 19 19 19 18 18 18 18 16 16 16 16 18 18 18 18 22 22 22 22 22 22 20 20 20 20 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="85">8 18 32 33 34 10 20 17 21 36 37 38 14 16 19 20 13 15 13 15 2 10 2 10 1 18 1 18 3 11 3 11 16 25 16 25 13 19 13 19 2 8 2 8 4 20 4 20 3 9 3 9 21 26 21 26 6 16 6 16 18 22 18 22 6 14 6 14 27 28 29 27 28 29 5 21 5 21 7 20 7 20 7 19 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="85">58.4513 -125.0265 44.2751 -78.0344 162.8963 0.1226 -179.4329 -39.8989 144.7249 -179.0351 61.0486 -60.5392 -2.6122 178.6915 -178.8468 0.8727 -5.3038 173.8273 178.4899 -2.379 -174.211 4.2161 1.7227 -179.8501 -179.2302 4.5394 4.7711 -171.4593 -177.32 3.0679 3.5195 -176.0927 -0.6827 -179.9281 178.4866 -0.7587 -1.3027 179.9894 177.9228 -0.7851 177.511 -0.952 -1.7197 179.8173 -177.371 2.187 1.8767 -178.5652 -179.3084 0.304 -0.5811 179.0313 -0.3231 179.6018 -179.0403 0.8847 0.6188 179.271 177.4848 -3.863 1.5255 -179.1222 -179.2529 0.0994 179.3782 0.7324 0.0061 -178.6397 -0.5286 120.5544 -121.7282 178.8029 -60.1142 57.6033 1.968 177.0791 -177.5957 -2.4846 179.735 0.0223 -0.1895 -179.9021 -2.5722 177.1423 -178.3081</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.6650"
                                 y3="2.3040"
                                 z3="0.2696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.1192"
                                 y3="2.2158"
                                 z3="0.2981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.1126"
                                 y3="-3.1074"
                                 z3="-0.1740">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.4271" y3="2.3030" z3="0.3477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="4.7602" y3="0.9211" z3="0.2595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.9932"
                                 y3="0.9270"
                                 z3="0.1165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.7523"
                                 y3="-1.8303"
                                 z3="0.0142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.3897"
                                 y3="0.2499"
                                 z3="0.1077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.3882"
                                 y3="-1.1412"
                                 z3="-0.0148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.1562"
                                 y3="0.2496"
                                 z3="0.1448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.1577"
                                 y3="-1.1415"
                                 z3="0.0220">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.1176"
                                 y3="0.9961"
                                 z3="0.1916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.1143"
                                 y3="-1.8877"
                                 z3="-0.0626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.6039"
                                 y3="0.9455"
                                 z3="0.1516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.6007"
                                 y3="-1.8366"
                                 z3="-0.0935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.8083"
                                 y3="-1.1395"
                                 z3="-0.0492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.3687"
                                 y3="0.9448"
                                 z3="0.2243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.8100"
                                 y3="0.2487"
                                 z3="0.0730">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.3719"
                                 y3="-1.8373"
                                 z3="-0.0215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.5764"
                                 y3="0.2477"
                                 z3="0.1806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.5779"
                                 y3="-1.1404"
                                 z3="0.0580">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.0910"
                                 y3="-1.9000"
                                 z3="-0.1348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.6763"
                                 y3="3.0571"
                                 z3="-0.9402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.3415"
                                 y3="1.3518"
                                 z3="-0.9685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.6085"
                                 y3="-2.9196"
                                 z3="-0.1892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.3931"
                                 y3="-2.9201"
                                 z3="-0.1169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.9234"
                                 y3="-2.9786"
                                 z3="-0.2255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.6914"
                                 y3="-1.7354"
                                 z3="0.7659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.6639"
                                 y3="-1.5814"
                                 z3="-1.0120">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.5397"
                                 y3="2.6902"
                                 z3="0.3589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.8081"
                                 y3="1.8669"
                                 z3="0.2829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.6590"
                                 y3="2.9913"
                                 z3="-1.4168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.9070"
                                 y3="2.7118"
                                 z3="-1.6388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.4795"
                                 y3="4.1040"
                                 z3="-0.6936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.4854"
                                 y3="-1.2013"
                                 z3="0.1274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.2931"
                                 y3="1.8413"
                                 z3="-0.7435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.6886"
                                 y3="2.0727"
                                 z3="-1.4706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.5346"
                                 y3="0.5000"
                                 z3="-1.6281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a29" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a23 a33" order="S"/>
                           <bond atomRefs2="a23 a32" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 14 O 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">316.1776999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H14O7/c1-6-4-7-11(17(24-3)12(6)19)14(21)10-8(13(7)20)5-9(18)16(23-2)15(10)22/h4-5,18-19,22H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,24,23,15,19,16,9,11,21,10,8,18,13,12,17,20,14,7,6,3,2,4,5,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:38OO1O1OOOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s10;s2s8s10;s3s9s11;s1s8;s9;s15;s4s10;s6s14s16;s11;s5s17;s7s19s20;s16;s1;s5;s15;s19;s22;s22;s22;s4;s6;s23;s23;s23;s7;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4999736 0.1478157 0.1163621</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                             rows="268">1.13216 0.85958 0.93056 0.89190 1.37501 1.00349 1.10856 0.47416 0.16838 0.32343 1.13236 0.85930 0.95922 0.87053 1.34351 1.08154 1.00385 0.44307 0.18544 0.37273 1.13244 0.85922 0.97155 0.84968 1.35406 1.08240 0.96425 0.42264 0.19303 0.33970 1.13218 0.85954 0.94319 0.87526 1.21384 1.01939 1.26479 0.33475 0.23679 0.50106 1.13216 0.85959 0.93070 0.89364 1.09885 1.27650 1.11076 0.25469 0.38973 0.31883 1.13223 0.85949 0.94709 0.88288 1.13540 1.05724 1.29215 0.35263 0.22161 0.50426 1.13225 0.85946 0.94933 0.88453 0.99724 1.18536 1.29809 0.19496 0.37744 0.50884 1.17422 0.81363 0.74634 0.46413 0.91370 0.93576 0.80880 -0.03273 -0.18227 0.23167 1.17425 0.81363 0.75005 0.45959 0.92815 0.92289 0.79803 -0.03470 -0.33133 0.21715 1.17413 0.81371 0.73828 0.46515 0.90597 0.92910 0.85145 -0.02121 -0.23621 0.25972 1.17428 0.81363 0.75151 0.47539 0.92750 0.92776 0.78422 -0.07844 -0.34706 0.21421 1.17445 0.81354 0.78511 0.32787 0.95279 0.87184 0.71167 0.13055 0.08657 0.16831 1.17445 0.81354 0.78575 0.34583 0.95041 0.87955 0.70696 0.32749 0.10304 0.17963 1.17425 0.81376 0.76098 0.29240 0.96285 0.78531 0.85181 0.04981 0.00638 0.21197 1.17433 0.81384 0.75159 0.58653 0.91827 0.96743 0.74929 0.24929 0.24286 0.21127 1.17431 0.81384 0.75573 0.37352 0.93843 0.90817 0.77117 -0.10370 -0.31473 0.21268 1.17434 0.81373 0.77094 0.30148 0.97451 0.79698 0.80284 0.08648 0.06032 0.18428 1.17431 0.81372 0.77027 0.32799 0.82267 0.93928 0.82692 0.11677 0.06459 0.19658 1.17425 0.81395 0.74510 0.57995 0.90452 0.97099 0.78392 0.20257 0.22611 0.21600 1.17419 0.81388 0.75543 0.30607 0.82181 0.90764 0.89281 0.04370 0.05059 0.23240 1.17435 0.81380 0.77486 0.29012 0.84742 0.91854 0.81025 -0.00399 -0.04283 0.19844 1.17413 0.81428 0.72458 0.71944 0.89930 0.92193 0.93796 0.16603 0.21260 0.23099 1.17430 0.81431 0.74865 0.66676 0.97372 0.90920 0.77753 0.18183 0.17659 0.10381 1.17429 0.81432 0.74766 0.67663 0.93986 0.95334 0.77021 0.19268 0.17417 0.09396 0.51323 0.18773 0.50795 0.17934 0.51441 0.25464 0.50988 0.24529 0.51028 0.24774 0.46777 0.14037 0.48396 0.13736 0.52124 0.27196 0.51594 0.24901 0.51537 0.23226 0.48598 0.13773 0.51598 0.23990 0.51591 0.23570 0.52010 0.26850</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.7690 2.8443 -3.0874</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2677</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-112.4860 -144.0060 -136.8439</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.5052 -5.3896 -8.5784</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">18.6260 -12.8940 -5.7320 -0.5052 -5.3896 -8.5784</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">115.4516 51.1617 12.3146 -58.7902 19.8836 -47.1672 2.4786 1.7874 -12.7879 -6.5752</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7599.4884 -2512.1881 -260.5562 61.2167 -205.6605 -64.9289 -32.0653 9.7528 19.3356 -1720.3318 -1448.5331 -457.8288 -86.7108 17.2554 -12.1570</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="-2.884853"
                                 y3="2.328238"
                                 z3="-0.033402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.013929"
                                 y3="2.236214"
                                 z3="0.125665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.232396"
                                 y3="-3.277658"
                                 z3="-0.171244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.487756"
                                 y3="2.193445"
                                 z3="0.153912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.932838"
                                 y3="0.558637"
                                 z3="0.04892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.051629"
                                 y3="0.915219"
                                 z3="0.168194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.733924"
                                 y3="-2.079103"
                                 z3="-0.136058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.385547"
                                 y3="0.257359"
                                 z3="-0.054288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.425229"
                                 y3="-1.182395"
                                 z3="-0.057578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.153528"
                                 y3="0.143367"
                                 z3="-0.029975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.124208"
                                 y3="-1.286173"
                                 z3="-0.105102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.073777"
                                 y3="0.934899"
                                 z3="0.007238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.180908"
                                 y3="-2.004261"
                                 z3="-0.118012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.635125"
                                 y3="0.942116"
                                 z3="-0.027556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.655391"
                                 y3="-1.873481"
                                 z3="0.01523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.892927"
                                 y3="-1.205878"
                                 z3="0.108095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.423476"
                                 y3="0.826278"
                                 z3="0.027341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.857739"
                                 y3="0.209085"
                                 z3="0.092387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.315756"
                                 y3="-2.027825"
                                 z3="-0.140048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.621254"
                                 y3="0.067503"
                                 z3="-0.039194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.554163"
                                 y3="-1.351499"
                                 z3="-0.107358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.213877"
                                 y3="-1.930598"
                                 z3="0.205965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.382336"
                                 y3="3.164896"
                                 z3="-1.151115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.280306"
                                 y3="1.834302"
                                 z3="-0.622987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.615205"
                                 y3="-2.967528"
                                 z3="0.009635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.278286"
                                 y3="-3.118516"
                                 z3="-0.19083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.070258"
                                 y3="-3.022853"
                                 z3="0.184793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.743706"
                                 y3="-1.659807"
                                 z3="1.137695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.885602"
                                 y3="-1.643904"
                                 z3="-0.623943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.482578"
                                 y3="2.516045"
                                 z3="0.190839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.809574"
                                 y3="1.886756"
                                 z3="0.164332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.57512"
                                 y3="2.662656"
                                 z3="-2.117311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.308544"
                                 y3="3.351863"
                                 z3="-1.007499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.9604"
                                 y3="4.099002"
                                 z3="-1.082799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.493176"
                                 y3="-1.432826"
                                 z3="-0.086771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.351178"
                                 y3="1.975717"
                                 z3="-0.415117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.678866"
                                 y3="2.656587"
                                 z3="-0.210177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.108523"
                                 y3="1.746118"
                                 z3="-1.711674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a29" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a23 a32" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                           <bond atomRefs2="a23 a33" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 14 O 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">316.1776999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H14O7/c1-6-4-7-11(17(24-3)12(6)19)14(21)10-8(13(7)20)5-9(18)16(23-2)15(10)22/h4-5,18-19,22H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,24,23,15,19,16,9,11,21,10,8,18,13,12,17,20,14,7,6,3,2,4,5,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:38OO1O1OOOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s10;s2s8s10;s3s9s11;s1s8;s9;s15;s4s10;s6s14s16;s11;s5s17;s7s19s20;s16;s1;s5;s15;s19;s22;s22;s22;s4;s6;s23;s23;s23;s7;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 2.904601 0.000000 6.203273 5.527351 0.000000 5.377563 2.474358 6.118654 0.000000 8.015894 5.197674 6.437800 2.943135 0.000000 2.594644 5.235142 6.396909 7.646986 9.991544 0.000000 8.802327 6.400688 5.109023 4.835703 2.651689 10.237949 0.000000 2.556735 2.430387 3.720186 4.335234 6.326405 3.731278 6.550852 0.000000 3.802055 3.713710 2.413690 5.172280 6.592992 4.195442 6.224582 1.440304 0.000000 4.591535 2.388078 3.693799 2.452917 3.802874 6.256118 4.215431 2.541749 2.899723 0.000000 5.398303 3.700430 2.410552 3.746211 4.234703 6.562148 3.695910 2.946853 2.551991 1.431813 0.000000 3.137705 1.309633 4.219319 2.857780 5.020906 4.980493 5.676155 1.477696 2.512679 1.460885 2.526054 0.000000 5.107741 4.251937 1.275549 4.981611 5.722474 5.685878 4.915435 2.563229 1.492465 2.529975 1.489679 2.943777 0.000000 1.408450 2.952229 4.858008 5.276615 7.578058 2.424569 7.965075 1.425150 2.445055 3.871938 4.370797 2.561595 3.835688 0.000000 4.208260 4.901740 2.806669 6.558284 7.968535 3.679973 7.393724 2.481495 1.412869 4.310173 3.826850 3.814681 2.481517 2.815995 0.000000 3.677800 5.206902 4.215422 7.229842 9.000618 2.417697 8.674369 2.907643 2.473364 5.225537 5.022304 4.379384 3.803633 2.492859 1.409188 0.000000 5.517058 2.793475 4.892380 1.374518 2.523687 7.476961 3.715657 3.852140 4.342177 1.443059 2.483564 2.499695 3.849142 5.060225 5.751846 6.635745 0.000000 2.335196 4.370375 5.036863 6.648818 8.797632 1.389153 8.894081 2.477010 2.806387 5.013192 5.205247 3.853885 4.296773 1.430562 2.405966 1.415488 6.311800 0.000000 6.784762 4.852941 2.838333 4.234987 3.684374 7.939451 2.418715 4.350754 3.836212 2.465150 1.403943 3.809107 2.496873 5.774464 4.975966 6.267768 2.861036 6.570376 0.000000 6.887698 4.212277 5.104719 2.416969 1.403292 8.716681 2.419780 5.010422 5.198997 2.468908 2.841131 3.795759 4.330687 6.317227 6.570134 7.622736 1.419450 7.481490 2.470809 0.000000 7.416661 5.045715 4.248789 3.711080 2.360887 8.903573 1.386386 5.195380 4.982512 2.829074 2.430835 4.289837 3.791697 6.601086 6.232661 7.451629 2.457501 7.577046 1.411431 1.422222 0.000000 4.859972 6.685710 5.174168 8.736452 10.448769 2.850689 9.954787 4.417126 3.870803 6.700810 6.378351 5.888225 5.043924 3.867425 2.566221 1.509870 8.121664 2.535794 7.538206 9.061570 8.792728 0.000000 1.483848 2.869618 6.862134 5.134648 7.857763 3.731856 8.897810 3.263493 4.583755 4.784238 5.762119 3.412347 5.712598 2.503405 5.178818 4.792824 5.472999 3.529863 7.075216 6.846408 7.531884 5.985261 0.000000 8.201305 5.334486 7.531672 2.920769 1.483075 10.402863 3.981252 6.873409 7.374574 4.499024 5.222903 5.465557 6.694357 7.987777 8.782384 9.691510 3.098470 9.308972 4.892628 2.492959 3.659886 11.179870 7.795222 0.000000 5.302801 5.831358 2.409704 7.259247 8.331166 4.586614 7.404068 3.451962 2.146453 4.886981 4.101625 4.657016 2.621065 3.909872 1.094799 2.178457 6.307264 3.411980 5.021934 6.935937 6.378585 2.804794 6.245654 9.262660 0.000000 7.506658 5.822423 2.515797 5.327256 4.541539 8.374221 2.667122 4.983859 4.181190 3.454104 2.167193 4.690587 2.700834 6.376284 5.092519 6.467720 3.953489 6.985982 1.092515 3.460820 2.181096 7.596124 7.881930 5.807692 4.899922 0.000000 5.784269 7.315069 4.857632 9.183370 10.625792 3.938152 9.854724 4.939033 4.090509 6.986171 6.439837 6.376531 5.003495 4.657891 2.679811 2.166423 8.425950 3.453138 7.459812 9.227288 8.789733 1.101861 6.877340 11.462051 2.461915 7.358759 0.000000 5.044700 7.025208 5.891120 9.141791 10.958810 2.837192 10.563096 4.908146 4.506200 7.224038 6.989448 6.337075 5.713158 4.217948 3.292912 2.165990 8.609086 2.853471 8.168414 9.595371 9.385925 1.105517 6.309930 11.697762 3.573538 8.261063 1.794283 0.000000 5.013097 7.100823 5.901933 9.243562 11.060857 2.805727 10.639631 4.918313 4.519810 7.286734 7.038082 6.389517 5.738410 4.196281 3.300834 2.167603 8.692913 2.838824 8.224586 9.677352 9.458410 1.105511 5.972884 11.695102 3.584535 8.307294 1.794531 1.767415 0.000000 4.377215 1.496491 6.053036 1.056322 3.969367 6.727483 5.638572 3.658947 4.711212 2.405543 3.830519 2.226202 4.826567 4.413664 6.035029 6.538778 1.940962 5.818140 4.631461 3.259173 4.397532 8.038369 4.142392 3.943326 6.847937 5.703254 8.580157 8.399611 8.500537 0.000000 1.984580 4.836300 6.909004 7.303780 9.833200 1.001244 10.339083 3.798249 4.574136 6.215767 6.734229 4.833062 6.053452 2.378528 4.336141 3.226112 7.311662 1.930219 8.135535 8.627280 8.972860 3.838930 3.042290 10.120687 5.329471 8.684276 4.916568 3.794489 3.774225 6.323598 0.000000 2.133178 3.451952 6.675542 5.568782 8.092520 3.796073 8.934863 3.384760 4.511005 4.960505 5.772977 3.708850 5.613338 2.707570 5.013054 4.653451 5.740886 3.542300 7.059097 7.031959 7.597465 5.784344 1.105868 8.039085 6.018678 7.790304 6.621964 6.270461 5.633463 4.670543 3.286442 0.000000 2.116938 2.068253 6.768158 4.135541 6.919030 4.618460 8.171060 3.238903 4.634162 4.160745 5.314507 2.897595 5.545341 2.920100 5.492193 5.356920 4.623575 4.193471 6.544392 6.002295 6.824792 6.680457 1.099369 6.772281 6.532735 7.442990 7.497270 7.027756 6.786329 3.150392 3.972019 1.819589 0.000000 2.059745 3.711738 7.917578 5.902797 8.724573 4.009326 9.913018 4.277408 5.594728 5.803438 6.829350 4.419539 6.775412 3.344439 6.080234 5.516302 6.397597 4.161458 8.140308 7.788470 8.549794 6.564689 1.100627 8.558594 7.158800 8.962812 7.535191 6.770618 6.461295 4.885485 3.141467 1.811559 1.814529 0.000000 9.183671 6.597661 6.016038 4.715964 2.073238 10.806074 0.998282 7.083404 6.922998 4.617375 4.371467 6.050283 5.702871 8.468361 8.161111 9.390868 3.813087 9.495662 3.233088 2.399447 1.940827 10.722614 9.181262 3.317674 8.252905 3.631514 10.685881 11.305678 11.393405 5.635206 10.827250 9.273267 8.366862 10.151657 0.000000 9.250635 6.365613 8.426202 3.911167 2.057945 11.466862 4.374352 7.933465 8.400834 5.524618 6.169057 6.522403 7.654845 9.053849 9.804072 10.739552 4.116288 10.373068 5.691102 3.351878 4.357565 12.222747 8.844779 1.099989 10.247542 6.526099 12.481778 12.724562 12.762604 4.935828 11.176139 9.113076 7.804873 9.573903 3.530177 0.000000 7.572906 4.695864 7.703069 2.268926 2.129091 9.892323 4.736590 6.523626 7.212562 4.333215 5.309614 5.059555 6.734197 7.514468 8.623436 9.407208 2.914315 8.885688 5.247182 2.801988 4.164167 10.912461 7.141731 1.099225 9.213168 6.254197 11.289706 11.361251 11.413738 3.224410 9.526983 7.500501 6.080149 7.823069 4.171526 1.817199 0.000000 8.188378 5.437913 7.492441 3.247912 2.130884 10.365954 4.153938 6.865586 7.348615 4.586819 5.258387 5.519871 6.677064 7.965348 8.738539 9.646344 3.328627 9.274210 4.950980 2.797661 3.819043 11.124187 7.644615 1.105678 9.210719 5.829912 11.399441 11.725617 11.556219 4.166512 10.094941 7.748739 6.652295 8.428468 3.590815 1.810515 1.807776 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4669717 0.1457012 0.1125557</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= 257 257 257 257 257 MxSgAt= 38 MxSgA2= 38.</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 14878 NPrTT= 77574 LenC2= 12482 LenP2D= 39630.</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= 268 RedAO= T EigKep= 1.25D-04 NBF= 268</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268</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= 257 257 257 257 257 MxSgAt= 38 MxSgA2= 38.</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">-1180.91352778524</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1181.03646983581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.122942050569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1181.16006007545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.123590239636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.62170780963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.538352265816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1180.91368266014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.291974850504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1181.17691809279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.263235432650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1181.23486487936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057946786571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1181.28456597514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049701095786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1181.29680291901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012236943864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1181.29733402712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000531108113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1181.29744931774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000115290616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1181.29746102834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011710600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1181.29746342448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002396138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1181.29746430105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000876572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1181.29746522069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000919638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1181.29746307918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002141507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1181.29746323057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000151389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1181.29746320958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000020990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1181.29726711095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000196098623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1181.29727487881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007767856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1181.29727484779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000031020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1181.29727488658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1181.29727488936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1181.29727488990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1181.29727488990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1181.29727488994</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">-1181.29727488991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000038</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">-1181.29727489</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">27</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.177924991875e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.907565449720e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.476838027436e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      237314 IEndB=      237314 NGot=   402653184 MDV=   402504603</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402504603 LenY=   402432338</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-3.02542318e-01 1.11902678e+00 -1.21466636e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="38">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="38">8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016244120 0.016881454 0.029180078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008627220 0.091000172 0.004980362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000171662 -0.071047170 -0.006479526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.043082622 -0.001237961 -0.001743299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024654882 -0.000331994 0.031322308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022966848 -0.009461179 -0.003124254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004658592 -0.020466395 -0.003690731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009987616 0.011612537 -0.000556182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006090370 -0.010011810 0.000287885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026323315 0.008064938 0.001633514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009412999 -0.011861595 -0.000788030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005622598 -0.073799452 -0.004818927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001532652 0.043333086 0.003725872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011352569 -0.011497786 -0.004530173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001698209 0.001567662 -0.000030532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009347020 -0.023166501 -0.001732762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001461401 0.015562556 0.002869506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003596848 -0.003203137 0.001773397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006845429 -0.012487805 -0.000773984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009984892 0.004964127 -0.004703975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010967382 -0.004421984 0.000410959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004816867 -0.002593102 -0.000434451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003423355 0.014579121 -0.017268372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007775068 0.011494363 -0.018699593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002834827 -0.003819131 -0.000282982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002435962 -0.003957928 -0.000227753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002803549 -0.004074069 -0.000357660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007417899 0.002609574 0.002750544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007512478 0.002805279 -0.002442210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037035304 0.010035889 0.001332757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002267947 0.020482536 0.005884936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008095416 -0.000338050 -0.007882675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004873782 -0.001515121 -0.004128692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001865486 0.003447357 0.003301088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017895632 0.010494458 0.005023095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003521761 0.002038189 0.003676371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004020877 0.004421691 -0.004698634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001133588 -0.006102821 -0.008757273</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.091000172</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017253160</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">-1181.34298182745</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1181.34318993639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000208108944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1181.34317901441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010921981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1181.34319175821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012743798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1181.34314162288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000050135327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1181.34314142139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000201485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1181.34313756447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003856924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1181.34314619289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008628420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1181.34314648978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000296894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1181.34314649563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1181.34314649600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1181.34314649614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1181.34314649609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000050</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">-1181.34314650</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">1.175990317835e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.835639358778e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.442162693810e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      237314 IEndB=      237314 NGot=   402653184 MDV=   402504603</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402504603 LenY=   402432338</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="268">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268</array>
                     <array dataType="xsd:string" dictRef="x:label" size="268">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="268">-18.816698 -18.815831 -18.807717 -18.807560 -18.789767 -18.779397 -18.753724 -10.012588 -9.997163 -9.993331 -9.993060 -9.992137 -9.987979 -9.984774 -9.956264 -9.955512 -9.949122 -9.939686 -9.938126 -9.937173 -9.934392 -9.921730 -9.921366 -9.900604 -1.005549 -1.004768 -0.990424 -0.973554 -0.970690 -0.951869 -0.947176 -0.812166 -0.798600 -0.746064 -0.719535 -0.705074 -0.701782 -0.660456 -0.656591 -0.643642 -0.619551 -0.599754 -0.576987 -0.565860 -0.543994 -0.525995 -0.513025 -0.492498 -0.488817 -0.474569 -0.464398 -0.457604 -0.442125 -0.437523 -0.430374 -0.427577 -0.416164 -0.406351 -0.400830 -0.395112 -0.391698 -0.387682 -0.383434 -0.373571 -0.369083 -0.363263 -0.361121 -0.355480 -0.348671 -0.340573 -0.338838 -0.327109 -0.327007 -0.323743 -0.316199 -0.309331 -0.300335 -0.282132 -0.280573 -0.271077 -0.240040 -0.235382 -0.216493 -0.211698 -0.209309 -0.204610 -0.138879 -0.088165 -0.052917 -0.042573 0.000386 0.003538 0.008752 0.015138 0.066648 0.072305 0.074015 0.087879 0.094861 0.098390 0.104093 0.112614 0.122252 0.128857 0.138487 0.143541 0.148908 0.153238 0.156623 0.161364 0.162373 0.166270 0.173130 0.175915 0.177915 0.182882 0.197006 0.201263 0.207490 0.208199 0.220696 0.222911 0.228644 0.233309 0.236561 0.242768 0.245851 0.248102 0.257536 0.260459 0.265997 0.268514 0.279450 0.283398 0.289892 0.292873 0.298449 0.306363 0.310956 0.313234 0.316392 0.325038 0.337575 0.348631 0.351032 0.361163 0.362636 0.370207 0.375404 0.378362 0.382118 0.392355 0.393784 0.402955 0.409349 0.415041 0.421392 0.426322 0.436767 0.439751 0.458919 0.463125 0.467656 0.471313 0.481027 0.490849 0.506964 0.514899 0.521913 0.527105 0.541582 0.552432 0.567200 0.574853 0.579225 0.589657 0.603822 0.619283 0.640793 0.646933 0.661756 0.664771 0.674832 0.684866 0.701704 0.717164 0.723434 0.736704 0.738358 0.772204 0.785387 0.810684 0.815316 0.832292 0.842646 0.852586 0.859475 0.866516 0.871526 0.887530 0.894787 0.900842 0.912481 0.930359 0.948077 0.961291 0.971384 0.976802 0.998128 1.006706 1.011217 1.019132 1.031351 1.047442 1.058506 1.062703 1.077858 1.079287 1.085479 1.109657 1.113546 1.130411 1.133253 1.139209 1.149966 1.155584 1.171072 1.187727 1.197903 1.210999 1.221803 1.233295 1.235173 1.258253 1.306354 1.365992 1.411248 1.636022 1.699661 1.706401 1.723329 1.743010 1.757168 1.797496 22.210957 22.420642 22.492717 22.503349 22.507459 22.555637 22.566340 22.588942 22.612826 22.630347 22.660759 22.694164 22.707794 22.726504 22.733710 22.789462 22.793243 41.502016 41.505131 41.518461 41.526649 41.545295 41.550247 41.566371</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="268">29.117525 29.117570 29.116398 29.116453 29.115819 29.116913 29.117144 15.954739 15.954767 15.954922 15.954094 15.954769 15.953792 15.954200 15.958463 15.958362 15.952401 15.954332 15.951233 15.951859 15.952094 15.952679 15.952556 15.955663 2.425954 2.435855 2.459450 2.657585 2.690629 2.723153 2.590957 1.633866 1.611255 1.672373 1.732834 1.759878 1.847306 1.632179 1.691812 1.607493 1.789504 1.747525 1.633076 1.702566 1.703414 1.801820 1.617121 1.739433 1.671732 1.785196 1.678537 1.821176 1.626543 1.761309 1.223961 1.278902 1.412753 1.277131 1.350545 1.566614 1.182112 1.766758 1.520232 1.435736 1.754055 1.562474 1.651508 1.361274 1.924519 1.793225 1.454481 2.116020 2.117106 2.139366 1.945294 2.076177 1.618406 2.160430 1.833015 2.046327 1.590061 2.504134 1.801328 1.947289 2.300887 1.992759 1.966380 1.802420 1.718703 1.770351 1.979349 2.044585 1.971800 2.015657 1.903521 1.957320 1.895845 1.965762 1.608701 1.575708 1.477133 1.642712 1.507671 1.581262 2.173616 1.938731 1.411436 1.396630 1.750257 1.591784 1.353028 2.041429 0.973086 1.609116 1.870621 1.345942 1.596983 1.699958 1.973893 1.215710 1.662193 1.456856 1.855105 1.672302 1.314538 1.609224 1.565951 1.352735 1.760103 1.697848 1.904648 2.063321 1.800253 1.737398 1.976937 1.664112 1.833057 2.017238 2.282868 1.741821 1.618062 1.842698 1.753011 1.958128 2.332916 1.731322 2.044092 1.902979 2.107116 1.909506 2.126683 2.079230 2.061509 1.864166 2.330704 1.809759 2.034301 1.845433 1.728393 2.187234 1.706852 2.426484 2.206608 2.525044 2.309385 1.761242 2.502822 1.979535 2.031853 2.136874 2.016394 2.877366 2.646748 2.779430 1.979851 2.064963 2.562347 2.713372 2.806518 2.424992 2.747899 2.517730 2.477168 2.526699 2.530145 2.706717 2.498652 2.581256 2.566818 2.309255 2.591201 2.425335 2.585971 2.484226 2.632965 2.725004 2.781876 2.705413 2.851109 2.892865 2.848008 2.627775 2.615424 2.752902 2.672076 2.708144 2.629365 2.623558 2.677092 2.685392 2.690159 2.830838 2.717344 2.888756 2.779394 2.649701 2.814270 2.806140 2.743650 2.904705 2.878397 2.877240 2.908470 2.954614 2.937792 2.844689 3.007977 2.842017 2.909621 2.912715 3.053867 2.969477 3.183929 3.188872 2.698514 2.880565 2.931415 5.228275 5.168466 5.222164 5.285616 5.251356 5.266986 5.176769 57.413838 57.408901 57.410536 57.391682 57.395998 57.409661 57.413508 57.409677 57.411680 57.395936 57.400635 57.401792 57.390241 57.400074 57.396483 57.382970 57.384555 105.846343 105.845868 105.843244 105.842527 105.841424 105.844705 105.840188</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.175990317835D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10155.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Sep  1 00:21:10 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="38">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</array>
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                           <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">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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  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">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="268">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="268">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="268">1.13228 0.85950 0.93491 0.90871 1.28902 0.99615 1.15051 0.46476 0.21211 0.38301 1.13245 0.85928 0.95517 0.91010 1.30253 1.03514 1.05355 0.46760 0.22958 0.42435 1.13254 0.85915 0.97544 0.86907 1.34413 1.04651 0.97115 0.42834 0.21517 0.35652 1.13230 0.85943 0.94483 0.90508 1.20842 1.00790 1.23816 0.37741 0.24935 0.50028 1.13228 0.85949 0.93535 0.90942 1.06487 1.11490 1.25665 0.29502 0.30517 0.45328 1.13231 0.85942 0.94981 0.89888 1.11980 1.04860 1.28670 0.35459 0.23426 0.51530 1.13231 0.85942 0.95099 0.89873 0.98899 1.17581 1.28945 0.20934 0.38426 0.51312 1.17428 0.81374 0.74289 0.49117 0.89463 0.91538 0.81697 -0.10138 -0.25075 0.24330 1.17431 0.81373 0.74569 0.50264 0.91965 0.89936 0.79698 -0.01157 -0.34414 0.23178 1.17418 0.81380 0.73471 0.50681 0.88997 0.91392 0.85153 -0.05409 -0.17576 0.26984 1.17432 0.81370 0.74888 0.49502 0.92111 0.91025 0.78441 -0.07272 -0.39572 0.22335 1.17453 0.81362 0.78018 0.37587 0.94698 0.83898 0.70737 0.06625 0.06541 0.17725 1.17454 0.81361 0.78108 0.39986 0.93517 0.86307 0.69662 0.37085 0.08071 0.19388 1.17437 0.81382 0.75967 0.36045 0.94506 0.75545 0.84339 0.05620 0.00087 0.21394 1.17436 0.81386 0.75086 0.60359 0.91027 0.96820 0.73939 0.22622 0.23871 0.21279 1.17437 0.81389 0.75560 0.40074 0.92851 0.89718 0.76300 -0.10386 -0.26418 0.21727 1.17440 0.81380 0.76617 0.34675 0.94670 0.79555 0.79868 0.03334 0.03034 0.19773 1.17441 0.81378 0.76736 0.40127 0.80712 0.92405 0.81316 0.10470 0.03789 0.20009 1.17429 0.81397 0.74720 0.58654 0.89780 0.97110 0.77218 0.20484 0.21751 0.21415 1.17429 0.81395 0.75620 0.34415 0.78978 0.90728 0.87812 0.03891 0.02262 0.23892 1.17442 0.81385 0.77163 0.35143 0.84322 0.89530 0.80232 -0.01302 -0.02745 0.20233 1.17417 0.81431 0.72346 0.72829 0.88516 0.92086 0.93330 0.16117 0.21509 0.23111 1.17439 0.81429 0.75074 0.69768 0.98143 0.85751 0.78285 0.20361 0.14110 0.10916 1.17438 0.81430 0.75116 0.69315 0.96232 0.75302 0.90801 0.18692 0.09726 0.16526 0.50880 0.19105 0.50412 0.18041 0.51062 0.26194 0.50505 0.24811 0.50525 0.25000 0.42954 0.17908 0.46447 0.14906 0.51195 0.27151 0.50384 0.20262 0.51368 0.25427 0.46735 0.14679 0.51365 0.25436 0.50678 0.20890 0.51216 0.26773</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="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O O O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.330973 -0.369753 -0.198023 -0.423141 -0.326423 -0.399667 -0.402412 0.259774 0.271586 0.075093 0.397402 0.053559 -0.309381 0.076798 -0.638263 0.417476 0.096544 -0.043835 -0.599586 0.035782 0.185970 -0.786913 -0.512764 -0.505771 0.300154 0.315470 0.227446 0.246845 0.244758 0.391381 0.386464 0.216542 0.293541 0.232052 0.385854 0.231995 0.284315 0.220104</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.26534478e-02 1.60309618e+00 -9.65616053e-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">-0.0830 4.0747 -2.4544</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.7575</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-115.0547 -143.0998 -137.4627</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.1793 -2.0638 -8.4172</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.8177 -11.2274 -5.5904 6.1793 -2.0638 -8.4172</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">120.0559 89.6306 36.4576 -42.2495 45.7807 -22.9274 0.8824 12.8827 -1.8676 3.1781</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7815.3967 -2757.1656 -236.9864 249.4811 -54.4795 -51.8148 8.8825 74.4840 67.6768 -1709.3047 -1475.4629 -487.6018 -60.9499 48.6174 -21.8162</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">-1181.3431465</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.6E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.304E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">12.5035731,-8.3472777,-4.1562954,4.5941433,-1.5343532,-6.2579612</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H14O7)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0326534 1.6030962 -0.9656161</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="-2.88485316"
                        y3="2.32823759"
                        z3="-0.03340175">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000067636 -0.000137546 -0.000116022</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000080570 0.000067767 -0.000010524</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000017564 0.000020477 -0.000093513</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000320290 -0.000078037 -0.000070449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000011104 -0.000126506 0.000048092</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000106327 0.000044649 0.000006217</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000070596 0.000058088 0.000018502</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000007455 -0.000120877 -0.000031221</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000052547 0.000071288 -0.000043053</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000087928 -0.000146420 0.000023783</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000061975 0.000130276 -0.000060571</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000010687 0.000002209 -0.000055222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000047155 -0.000243446 0.000213070</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000056052 0.000272740 0.000077956</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000134033 0.000003033 -0.000001202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000056194 0.000032366 0.000002852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000090118 0.000075073 0.000061354</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000144922 -0.000028737 -0.000022693</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000012505 -0.000027574 -0.000023907</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000117196 0.000159352 0.000009730</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000013490 -0.000215103 -0.000037347</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000057597 0.000001014 0.000002674</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000015741 -0.000049136 0.000073202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000042078 0.000058413 -0.000018901</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000030720 -0.000012186 -0.000005274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000011072 -0.000017007 -0.000001655</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000025236 -0.000028002 -0.000008583</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000010251 0.000002089 0.000015696</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000018205 0.000021727 -0.000001259</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000244275 0.000190635 0.000091383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000037688 -0.000070965 0.000008785</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000018793 -0.000010407 -0.000027568</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000011415 0.000031340 -0.000020121</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000013687 0.000051701 0.000016453</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000022478 -0.000016465 0.000007860</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000001496 -0.000020265 0.000022000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000073644 0.000039868 0.000000231</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000034528 0.000014573 -0.000050757</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.01392907"
                        y3="2.23621384"
                        z3="0.12566485"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.23239635"
                        y3="-3.27765782"
                        z3="-0.17124388"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.48775611"
                        y3="2.1934453"
                        z3="0.15391213"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.93283763"
                        y3="0.55863714"
                        z3="0.04891993"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-5.05162922"
                        y3="0.91521942"
                        z3="0.16819437"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.73392411"
                        y3="-2.07910286"
                        z3="-0.13605823"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.38554688"
                        y3="0.25735925"
                        z3="-0.05428849"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.42522927"
                        y3="-1.18239459"
                        z3="-0.05757829"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.15352833"
                        y3="0.1433669"
                        z3="-0.02997543"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.12420758"
                        y3="-1.28617324"
                        z3="-0.10510214"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.07377697"
                        y3="0.93489906"
                        z3="0.0072379"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.180908"
                        y3="-2.00426083"
                        z3="-0.11801225"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.63512511"
                        y3="0.94211624"
                        z3="-0.02755641"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.65539149"
                        y3="-1.87348059"
                        z3="0.01523022"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.89292659"
                        y3="-1.20587848"
                        z3="0.10809533"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.42347561"
                        y3="0.82627786"
                        z3="0.02734061"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.85773948"
                        y3="0.2090849"
                        z3="0.09238667"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.31575609"
                        y3="-2.02782481"
                        z3="-0.14004756"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.62125371"
                        y3="0.06750316"
                        z3="-0.0391938"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.55416337"
                        y3="-1.35149891"
                        z3="-0.10735845"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.21387728"
                        y3="-1.93059756"
                        z3="0.20596481"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.38233644"
                        y3="3.16489591"
                        z3="-1.15111526"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.28030575"
                        y3="1.83430152"
                        z3="-0.62298695"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.61520502"
                        y3="-2.96752792"
                        z3="0.0096349"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.27828601"
                        y3="-3.11851595"
                        z3="-0.19083044"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.07025756"
                        y3="-3.02285309"
                        z3="0.18479342"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.74370591"
                        y3="-1.6598065"
                        z3="1.13769516"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.88560165"
                        y3="-1.64390439"
                        z3="-0.62394296"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.48257832"
                        y3="2.51604539"
                        z3="0.19083905"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.80957445"
                        y3="1.88675626"
                        z3="0.16433151"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.5751202"
                        y3="2.66265629"
                        z3="-2.11731122"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.30854404"
                        y3="3.35186283"
                        z3="-1.0074992"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.96040004"
                        y3="4.09900201"
                        z3="-1.08279942"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.49317597"
                        y3="-1.43282609"
                        z3="-0.08677099"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.35117814"
                        y3="1.97571741"
                        z3="-0.41511698"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.67886592"
                        y3="2.65658739"
                        z3="-0.210177"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.10852339"
                        y3="1.74611796"
                        z3="-1.71167376"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">316.1776999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H14O7/c1-6-4-7-11(17(24-3)12(6)19)14(21)10-8(13(7)20)5-9(18)16(23-2)15(10)22/h4-5,18-19,22H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,24,23,15,19,16,9,11,21,10,8,18,13,12,17,20,14,7,6,3,2,4,5,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:38OO1O1OOOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s10;s2s8s10;s3s9s11;s1s8;s9;s15;s4s10;s6s14s16;s11;s5s17;s7s19s20;s16;s1;s5;s15;s19;s22;s22;s22;s4;s6;s23;s23;s23;s7;s24;s24;s24;/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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000155011</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Sep-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">108</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H14O7)]</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="-2.88485"
                        y3="2.32824"
                        z3="-0.0334"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.01393"
                        y3="2.23621"
                        z3="0.12567"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.2324"
                        y3="-3.27766"
                        z3="-0.17124"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.48776"
                        y3="2.19345"
                        z3="0.15391"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.93284"
                        y3="0.55864"
                        z3="0.04892"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-5.05163"
                        y3="0.91522"
                        z3="0.16819"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.73392"
                        y3="-2.0791"
                        z3="-0.13606"/>
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                        id="a8"
                        x3="-1.38555"
                        y3="0.25736"
                        z3="-0.05429"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.42523"
                        y3="-1.1824"
                        z3="-0.05758"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.15353"
                        y3="0.14337"
                        z3="-0.02998"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.12421"
                        y3="-1.28617"
                        z3="-0.1051"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.07378"
                        y3="0.9349"
                        z3="0.00724"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.18091"
                        y3="-2.00426"
                        z3="-0.11801"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.63513"
                        y3="0.94212"
                        z3="-0.02756"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.65539"
                        y3="-1.87348"
                        z3="0.01523"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.89293"
                        y3="-1.20588"
                        z3="0.1081"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.42348"
                        y3="0.82628"
                        z3="0.02734"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.85774"
                        y3="0.20909"
                        z3="0.09239"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.31576"
                        y3="-2.02782"
                        z3="-0.14005"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.62125"
                        y3="0.0675"
                        z3="-0.03919"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.55416"
                        y3="-1.3515"
                        z3="-0.10736"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.21388"
                        y3="-1.9306"
                        z3="0.20597"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.38234"
                        y3="3.1649"
                        z3="-1.15112"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.28031"
                        y3="1.8343"
                        z3="-0.62299"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.61521"
                        y3="-2.96753"
                        z3="0.00964"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.27829"
                        y3="-3.11852"
                        z3="-0.19083"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.07026"
                        y3="-3.02285"
                        z3="0.18479"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.74371"
                        y3="-1.65981"
                        z3="1.1377"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.8856"
                        y3="-1.6439"
                        z3="-0.62394"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.48258"
                        y3="2.51605"
                        z3="0.19084"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.80957"
                        y3="1.88676"
                        z3="0.16433"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.57512"
                        y3="2.66266"
                        z3="-2.11731"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.30854"
                        y3="3.35186"
                        z3="-1.0075"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.9604"
                        y3="4.0990"
                        z3="-1.0828"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.49318"
                        y3="-1.43283"
                        z3="-0.08677"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.35118"
                        y3="1.97572"
                        z3="-0.41512"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.67887"
                        y3="2.65659"
                        z3="-0.21018"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.10852"
                        y3="1.74612"
                        z3="-1.71167"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
               </bondArray>
               <formula concise="C 17 H 14 O 7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">316.1776999999998</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/C17H14O7/c1-6-4-7-11(17(24-3)12(6)19)14(21)10-8(13(7)20)5-9(18)16(23-2)15(10)22/h4-5,18-19,22H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,24,23,15,19,16,9,11,21,10,8,18,13,12,17,20,14,7,6,3,2,4,5,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:38OO1O1OOOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s10;s2s8s10;s3s9s11;s1s8;s9;s15;s4s10;s6s14s16;s11;s5s17;s7s19s20;s16;s1;s5;s15;s19;s22;s22;s22;s4;s6;s23;s23;s23;s7;s24;s24;s24;/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-10080.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=000155011-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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">000155011</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="38">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000333 0.000088 0.046971 0.008629</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">-3.136450e-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">2036.1431846498</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">268</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">632</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">268</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">86</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">86</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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="-2.884853"
                                 y3="2.328238"
                                 z3="-0.033402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.013929"
                                 y3="2.236214"
                                 z3="0.125665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.232396"
                                 y3="-3.277658"
                                 z3="-0.171244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.487756"
                                 y3="2.193445"
                                 z3="0.153912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.932838"
                                 y3="0.558637"
                                 z3="0.04892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.051629"
                                 y3="0.915219"
                                 z3="0.168194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.733924"
                                 y3="-2.079103"
                                 z3="-0.136058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.385547"
                                 y3="0.257359"
                                 z3="-0.054288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.425229"
                                 y3="-1.182395"
                                 z3="-0.057578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.153528"
                                 y3="0.143367"
                                 z3="-0.029975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.124208"
                                 y3="-1.286173"
                                 z3="-0.105102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.073777"
                                 y3="0.934899"
                                 z3="0.007238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.180908"
                                 y3="-2.004261"
                                 z3="-0.118012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.635125"
                                 y3="0.942116"
                                 z3="-0.027556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.655391"
                                 y3="-1.873481"
                                 z3="0.01523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.892927"
                                 y3="-1.205878"
                                 z3="0.108095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.423476"
                                 y3="0.826278"
                                 z3="0.027341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.857739"
                                 y3="0.209085"
                                 z3="0.092387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.315756"
                                 y3="-2.027825"
                                 z3="-0.140048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.621254"
                                 y3="0.067503"
                                 z3="-0.039194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.554163"
                                 y3="-1.351499"
                                 z3="-0.107358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.213877"
                                 y3="-1.930598"
                                 z3="0.205965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.382336"
                                 y3="3.164896"
                                 z3="-1.151115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.280306"
                                 y3="1.834302"
                                 z3="-0.622987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.615205"
                                 y3="-2.967528"
                                 z3="0.009635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.278286"
                                 y3="-3.118516"
                                 z3="-0.19083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.070258"
                                 y3="-3.022853"
                                 z3="0.184793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.743706"
                                 y3="-1.659807"
                                 z3="1.137695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.885602"
                                 y3="-1.643904"
                                 z3="-0.623943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.482578"
                                 y3="2.516045"
                                 z3="0.190839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.809574"
                                 y3="1.886756"
                                 z3="0.164332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.57512"
                                 y3="2.662656"
                                 z3="-2.117311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.308544"
                                 y3="3.351863"
                                 z3="-1.007499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.9604"
                                 y3="4.099002"
                                 z3="-1.082799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.493176"
                                 y3="-1.432826"
                                 z3="-0.086771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.351178"
                                 y3="1.975717"
                                 z3="-0.415117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.678866"
                                 y3="2.656587"
                                 z3="-0.210177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.108523"
                                 y3="1.746118"
                                 z3="-1.711674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a29" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a23 a32" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                           <bond atomRefs2="a23 a33" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 14 O 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">316.1776999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H14O7/c1-6-4-7-11(17(24-3)12(6)19)14(21)10-8(13(7)20)5-9(18)16(23-2)15(10)22/h4-5,18-19,22H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,24,23,15,19,16,9,11,21,10,8,18,13,12,17,20,14,7,6,3,2,4,5,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:38OO1O1OOOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s10;s2s8s10;s3s9s11;s1s8;s9;s15;s4s10;s6s14s16;s11;s5s17;s7s19s20;s16;s1;s5;s15;s19;s22;s22;s22;s4;s6;s23;s23;s23;s7;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 2.904601 0.000000 6.203273 5.527352 0.000000 5.377563 2.474358 6.118654 0.000000 8.015894 5.197674 6.437800 2.943135 0.000000 2.594645 5.235142 6.396909 7.646986 9.991544 0.000000 8.802327 6.400688 5.109022 4.835703 2.651689 10.237948 0.000000 2.556735 2.430387 3.720186 4.335234 6.326406 3.731278 6.550852 0.000000 3.802056 3.713710 2.413690 5.172280 6.592993 4.195442 6.224581 1.440305 0.000000 4.591535 2.388078 3.693799 2.452916 3.802875 6.256117 4.215431 2.541749 2.899723 0.000000 5.398303 3.700430 2.410552 3.746210 4.234703 6.562148 3.695909 2.946853 2.551991 1.431813 0.000000 3.137705 1.309633 4.219319 2.857779 5.020907 4.980492 5.676155 1.477696 2.512679 1.460885 2.526054 0.000000 5.107742 4.251937 1.275549 4.981611 5.722474 5.685877 4.915435 2.563229 1.492465 2.529975 1.489679 2.943778 0.000000 1.408450 2.952229 4.858008 5.276615 7.578058 2.424569 7.965075 1.425150 2.445056 3.871937 4.370797 2.561594 3.835688 0.000000 4.208261 4.901740 2.806669 6.558283 7.968535 3.679973 7.393723 2.481495 1.412869 4.310172 3.826850 3.814681 2.481516 2.815995 0.000000 3.677800 5.206902 4.215423 7.229842 9.000619 2.417696 8.674370 2.907643 2.473365 5.225537 5.022305 4.379384 3.803633 2.492859 1.409189 0.000000 5.517058 2.793475 4.892380 1.374517 2.523687 7.476961 3.715657 3.852141 4.342178 1.443059 2.483564 2.499695 3.849142 5.060225 5.751846 6.635746 0.000000 2.335196 4.370374 5.036863 6.648818 8.797631 1.389153 8.894080 2.477010 2.806388 5.013191 5.205247 3.853884 4.296773 1.430561 2.405967 1.415488 6.311800 0.000000 6.784762 4.852941 2.838333 4.234987 3.684374 7.939451 2.418715 4.350754 3.836212 2.465150 1.403943 3.809107 2.496872 5.774463 4.975966 6.267768 2.861036 6.570375 0.000000 6.887698 4.212277 5.104719 2.416969 1.403292 8.716681 2.419780 5.010422 5.198997 2.468909 2.841130 3.795759 4.330688 6.317227 6.570133 7.622736 1.419450 7.481490 2.470809 0.000000 7.416661 5.045715 4.248788 3.711080 2.360887 8.903572 1.386386 5.195380 4.982511 2.829074 2.430834 4.289836 3.791697 6.601085 6.232660 7.451629 2.457501 7.577045 1.411431 1.422222 0.000000 4.859973 6.685711 5.174168 8.736452 10.448769 2.850689 9.954787 4.417126 3.870803 6.700809 6.378351 5.888225 5.043924 3.867425 2.566222 1.509870 8.121664 2.535794 7.538206 9.061570 8.792727 0.000000 1.483847 2.869617 6.862135 5.134648 7.857763 3.731856 8.897810 3.263493 4.583756 4.784237 5.762118 3.412347 5.712598 2.503405 5.178819 4.792824 5.472999 3.529863 7.075216 6.846408 7.531884 5.985261 0.000000 8.201305 5.334486 7.531672 2.920769 1.483076 10.402863 3.981253 6.873410 7.374574 4.499024 5.222903 5.465557 6.694358 7.987777 8.782384 9.691511 3.098470 9.308972 4.892628 2.492959 3.659887 11.179871 7.795222 0.000000 5.302801 5.831358 2.409705 7.259247 8.331167 4.586614 7.404068 3.451962 2.146453 4.886981 4.101625 4.657016 2.621064 3.909872 1.094799 2.178458 6.307264 3.411980 5.021934 6.935937 6.378584 2.804793 6.245654 9.262660 0.000000 7.506658 5.822423 2.515797 5.327256 4.541539 8.374221 2.667122 4.983859 4.181189 3.454104 2.167193 4.690587 2.700834 6.376284 5.092518 6.467721 3.953489 6.985982 1.092515 3.460820 2.181096 7.596124 7.881929 5.807692 4.899922 0.000000 5.784270 7.315069 4.857633 9.183371 10.625792 3.938151 9.854724 4.939033 4.090509 6.986171 6.439837 6.376531 5.003495 4.657891 2.679812 2.166423 8.425951 3.453138 7.459813 9.227288 8.789733 1.101860 6.877341 11.462052 2.461915 7.358760 0.000000 5.044701 7.025208 5.891121 9.141791 10.958810 2.837193 10.563095 4.908146 4.506201 7.224038 6.989448 6.337076 5.713158 4.217948 3.292913 2.165990 8.609086 2.853471 8.168414 9.595371 9.385925 1.105517 6.309930 11.697762 3.573538 8.261063 1.794282 0.000000 5.013097 7.100823 5.901934 9.243562 11.060858 2.805727 10.639632 4.918313 4.519811 7.286734 7.038082 6.389517 5.738411 4.196281 3.300835 2.167602 8.692914 2.838825 8.224586 9.677353 9.458410 1.105511 5.972884 11.695102 3.584536 8.307294 1.794531 1.767415 0.000000 4.377215 1.496490 6.053035 1.056322 3.969368 6.727482 5.638572 3.658947 4.711211 2.405542 3.830518 2.226201 4.826566 4.413664 6.035028 6.538778 1.940962 5.818139 4.631461 3.259173 4.397531 8.038369 4.142392 3.943327 6.847936 5.703253 8.580157 8.399611 8.500537 0.000000 1.984580 4.836300 6.909004 7.303779 9.833199 1.001244 10.339082 3.798248 4.574136 6.215766 6.734229 4.833062 6.053452 2.378528 4.336141 3.226111 7.311661 1.930219 8.135534 8.627280 8.972859 3.838930 3.042290 10.120687 5.329471 8.684276 4.916567 3.794489 3.774225 6.323597 0.000000 2.133178 3.451951 6.675542 5.568781 8.092520 3.796072 8.934862 3.384760 4.511005 4.960504 5.772977 3.708850 5.613338 2.707570 5.013054 4.653451 5.740887 3.542300 7.059097 7.031958 7.597464 5.784344 1.105869 8.039085 6.018677 7.790303 6.621964 6.270462 5.633462 4.670542 3.286442 0.000000 2.116937 2.068252 6.768158 4.135541 6.919030 4.618460 8.171060 3.238903 4.634162 4.160745 5.314507 2.897595 5.545342 2.920100 5.492194 5.356920 4.623575 4.193471 6.544392 6.002295 6.824792 6.680458 1.099369 6.772281 6.532735 7.442990 7.497270 7.027756 6.786329 3.150392 3.972019 1.819589 0.000000 2.059744 3.711738 7.917579 5.902796 8.724573 4.009326 9.913018 4.277408 5.594728 5.803438 6.829350 4.419539 6.775412 3.344439 6.080234 5.516302 6.397598 4.161458 8.140308 7.788470 8.549794 6.564689 1.100627 8.558594 7.158800 8.962812 7.535191 6.770618 6.461294 4.885485 3.141467 1.811559 1.814529 0.000000 9.183671 6.597661 6.016038 4.715964 2.073238 10.806074 0.998282 7.083404 6.922998 4.617375 4.371467 6.050283 5.702871 8.468361 8.161111 9.390868 3.813087 9.495661 3.233088 2.399446 1.940827 10.722614 9.181262 3.317675 8.252905 3.631514 10.685882 11.305678 11.393406 5.635206 10.827250 9.273266 8.366862 10.151657 0.000000 9.250635 6.365613 8.426201 3.911167 2.057944 11.466862 4.374351 7.933465 8.400834 5.524618 6.169056 6.522402 7.654844 9.053849 9.804071 10.739552 4.116287 10.373068 5.691102 3.351878 4.357565 12.222747 8.844778 1.099989 10.247542 6.526099 12.481778 12.724562 12.762604 4.935829 11.176138 9.113076 7.804873 9.573903 3.530176 0.000000 7.572906 4.695864 7.703069 2.268926 2.129091 9.892323 4.736590 6.523626 7.212562 4.333215 5.309613 5.059555 6.734196 7.514468 8.623436 9.407208 2.914315 8.885687 5.247182 2.801988 4.164166 10.912461 7.141731 1.099225 9.213168 6.254196 11.289706 11.361251 11.413738 3.224410 9.526982 7.500501 6.080149 7.823069 4.171526 1.817199 0.000000 8.188377 5.437913 7.492441 3.247912 2.130884 10.365953 4.153939 6.865586 7.348615 4.586819 5.258386 5.519870 6.677064 7.965347 8.738538 9.646343 3.328627 9.274209 4.950980 2.797661 3.819044 11.124186 7.644614 1.105679 9.210719 5.829912 11.399441 11.725617 11.556219 4.166512 10.094941 7.748739 6.652295 8.428468 3.590815 1.810516 1.807775 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H14O7</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="2.881223"
                                 y3="2.318291"
                                 z3="-0.14451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.013865"
                                 y3="2.201495"
                                 z3="-0.348306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.251769"
                                 y3="-3.28495"
                                 z3="0.268113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.486595"
                                 y3="2.143673"
                                 z3="-0.416965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.925834"
                                 y3="0.504217"
                                 z3="-0.260952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.057495"
                                 y3="0.907909"
                                 z3="-0.227238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.718453"
                                 y3="-2.117504"
                                 z3="0.078203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.39103"
                                 y3="0.243839"
                                 z3="-0.031074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.437067"
                                 y3="-1.193133"
                                 z3="0.055351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.146688"
                                 y3="0.11478"
                                 z3="-0.092859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.112324"
                                 y3="-1.307943"
                                 z3="0.064509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.07754"
                                 y3="0.909579"
                                 z3="-0.154045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.19555"
                                 y3="-2.016981"
                                 z3="0.141159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.637819"
                                 y3="0.93276"
                                 z3="-0.075297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.67139"
                                 y3="-1.880524"
                                 z3="0.043589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.907382"
                                 y3="-1.212576"
                                 z3="-0.065875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.418461"
                                 y3="0.786352"
                                 z3="-0.211211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.865614"
                                 y3="0.200757"
                                 z3="-0.131837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.300984"
                                 y3="-2.052879"
                                 z3="0.121196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.613831"
                                 y3="0.026094"
                                 z3="-0.122118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.541626"
                                 y3="-1.386301"
                                 z3="0.028351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.233071"
                                 y3="-1.934483"
                                 z3="-0.099152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.355352"
                                 y3="3.214736"
                                 z3="0.91457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.290779"
                                 y3="1.814299"
                                 z3="0.330669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.63599"
                                 y3="-2.972664"
                                 z3="0.111131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.259553"
                                 y3="-3.138661"
                                 z3="0.234999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.093972"
                                 y3="-3.024508"
                                 z3="-0.017958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.778031"
                                 y3="-1.714524"
                                 z3="-1.03553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.888774"
                                 y3="-1.597139"
                                 z3="0.724502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.48237"
                                 y3="2.469118"
                                 z3="-0.454864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.81108"
                                 y3="1.876741"
                                 z3="-0.28322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.533309"
                                 y3="2.769626"
                                 z3="1.911141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.283436"
                                 y3="3.387319"
                                 z3="0.741877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.93036"
                                 y3="4.14655"
                                 z3="0.802909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.479592"
                                 y3="-1.479259"
                                 z3="-0.021177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.358439"
                                 y3="1.937747"
                                 z3="0.096497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.685826"
                                 y3="2.614905"
                                 z3="-0.11806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.137825"
                                 y3="1.789451"
                                 z3="1.425435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a29" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a23 a32" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                           <bond atomRefs2="a23 a33" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 14 O 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">316.1776999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H14O7/c1-6-4-7-11(17(24-3)12(6)19)14(21)10-8(13(7)20)5-9(18)16(23-2)15(10)22/h4-5,18-19,22H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,24,23,15,19,16,9,11,21,10,8,18,13,12,17,20,14,7,6,3,2,4,5,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:38OO1O1OOOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s10;s2s8s10;s3s9s11;s1s8;s9;s15;s4s10;s6s14s16;s11;s5s17;s7s19s20;s16;s1;s5;s15;s19;s22;s22;s22;s4;s6;s23;s23;s23;s7;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4669717 0.1457012 0.1125557</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= 14878 NPrTT= 77574 LenC2= 12482 LenP2D= 39630.</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= 268 RedAO= T EigKep= 1.25D-04 NBF= 268</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268</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= 257 257 257 257 257 MxSgAt= 38 MxSgA2= 38.</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">-1180.97477880866</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1180.97631945645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001540647790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.05116269882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.925156757633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1181.12643048711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.075267788288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1181.18277076368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056340276569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1181.21572647011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032955706428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1181.31099626420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.095269794097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1181.34209215668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031095892473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1181.34240668631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000314529638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1181.34298244385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000575757540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1181.34303211208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049668227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1181.34306876095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036648865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1181.34311939160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050630651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1181.34316393708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044545488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1181.34321771456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053777476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1181.34322660893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008894371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1181.34323004752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003438588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1181.34323166647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001618952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1181.34323367157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002005103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1181.34323054640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003125175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1181.34317046855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000060077853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1181.34317610466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005636115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1181.34317567275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000431917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1181.34317613582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000463071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1181.34317614043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1181.34317614071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1181.34317614097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1181.34317614097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1181.34317614094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000021</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">-1181.34317614</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">29</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.175990135626e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.835638951192e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.442162454775e+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">IVT=      237754 IEndB=      237754 NGot=   402653184 MDV=   402504163</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402504163 LenY=   402431898</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    38.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     39 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=11111111111111111111111111111111111111</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= 402652532 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 730000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 1.74D+03 2.64D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 114 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 5.25D+02 3.52D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 2.39D+00 1.39D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 1.35D-03 3.15D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">92 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 2.82D-07 3.94D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">23 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 2.51D-11 3.97D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 1.41D-14 1.10D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.68D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 573 with 117 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 255.06 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">409.052 3.235 259.262 -1.811 -4.477 96.864</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">838.248 56.903 715.795 -5.528 -45.534 156.998</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">PT5764.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Sep  1 00:45:27 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="86">-18.81669 -18.81583 -18.80772 -18.80756 -18.78977 -18.77941 -18.75372 -10.01259 -9.99716 -9.99334 -9.99306 -9.99214 -9.98798 -9.98478 -9.95627 -9.95551 -9.94913 -9.93969 -9.93813 -9.93718 -9.93440 -9.92173 -9.92136 -9.90061 -1.00555 -1.00477 -0.99043 -0.97355 -0.97069 -0.95187 -0.94718 -0.81217 -0.79860 -0.74606 -0.71954 -0.70508 -0.70178 -0.66046 -0.65659 -0.64364 -0.61955 -0.59976 -0.57699 -0.56586 -0.54399 -0.52600 -0.51303 -0.49250 -0.48882 -0.47457 -0.46440 -0.45761 -0.44213 -0.43752 -0.43038 -0.42758 -0.41616 -0.40635 -0.40083 -0.39511 -0.39170 -0.38768 -0.38344 -0.37357 -0.36908 -0.36326 -0.36112 -0.35548 -0.34867 -0.34057 -0.33884 -0.32711 -0.32701 -0.32374 -0.31620 -0.30933 -0.30034 -0.28213 -0.28058 -0.27108 -0.24004 -0.23539 -0.21649 -0.21170 -0.20931 -0.20461</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="182">-0.13888 -0.08817 -0.05291 -0.04257 0.00038 0.00354 0.00875 0.01514 0.06665 0.07230 0.07401 0.08788 0.09486 0.09838 0.10408 0.11261 0.12225 0.12886 0.13849 0.14353 0.14891 0.15323 0.15662 0.16136 0.16238 0.16627 0.17313 0.17592 0.17793 0.18288 0.19700 0.20124 0.20748 0.20815 0.22069 0.22288 0.22865 0.23331 0.23657 0.24277 0.24585 0.24808 0.25753 0.26044 0.26599 0.26851 0.27944 0.28339 0.28990 0.29288 0.29844 0.30637 0.31095 0.31322 0.31638 0.32502 0.33758 0.34861 0.35102 0.36116 0.36264 0.37017 0.37539 0.37834 0.38210 0.39233 0.39377 0.40296 0.40934 0.41504 0.42136 0.42631 0.43674 0.43973 0.45889 0.46313 0.46764 0.47131 0.48103 0.49085 0.50696 0.51490 0.52191 0.52710 0.54158 0.55243 0.56720 0.57484 0.57923 0.58964 0.60383 0.61928 0.64080 0.64694 0.66176 0.66477 0.67483 0.68487 0.70171 0.71716 0.72344 0.73669 0.73834 0.77220 0.78539 0.81069 0.81532 0.83228 0.84265 0.85259 0.85947 0.86652 0.87152 0.88752 0.89480 0.90085 0.91249 0.93036 0.94808 0.96130 0.97136 0.97679 0.99815 1.00669 1.01121 1.01911 1.03135 1.04740 1.05848 1.06270 1.07784 1.07930 1.08547 1.10966 1.11356 1.13039 1.13325 1.13921 1.14996 1.15559 1.17107 1.18775 1.19791 1.21101 1.22180 1.23332 1.23518 1.25825 1.30636 1.36599 1.41126 1.63601 1.69965 1.70640 1.72333 1.74301 1.75717 1.79749 22.21095 22.42064 22.49271 22.50335 22.50746 22.55563 22.56634 22.58894 22.61282 22.63035 22.66076 22.69416 22.70779 22.72650 22.73371 22.78946 22.79324 41.50201 41.50513 41.51846 41.52665 41.54529 41.55024 41.56637</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="38">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O O O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="38">-0.330919 -0.369696 -0.198014 -0.423122 -0.326448 -0.399677 -0.402409 0.259813 0.271557 0.075080 0.397619 0.053444 -0.309483 0.076538 -0.638293 0.417490 0.096431 -0.043600 -0.599645 0.035865 0.185942 -0.786898 -0.512731 -0.505814 0.300154 0.315472 0.227443 0.246851 0.244751 0.391391 0.386459 0.216559 0.293540 0.232040 0.385853 0.232009 0.284333 0.220114</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O O O O O O C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.330919 -0.369696 -0.198014 -0.031731 -0.326448 -0.013218 -0.016556 0.259813 0.271557 0.075080 0.397619 0.053444 -0.309483 0.076538 -0.338139 0.417490 0.096431 -0.043600 -0.284173 0.035865 0.185942 -0.067852 0.229408 0.230642</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">8.44776133e-03 1.65576567e+00 8.72492054e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.09051942e+02 3.23547558e+00 2.59262133e+02 -1.81086888e+00 -4.47662222e+00 9.68644425e+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">-6.9008 -5.7702 -0.0008 -0.0005 0.0004 2.8064 34.3106 38.1879 60.2129</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="108">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="108">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="108">34.3013 38.1828 60.2022 77.9501 94.8089 95.5486 111.3803 120.1322 130.3895 149.4847 157.4818 174.0619 185.6016 210.4023 236.9667 247.6713 258.8585 275.2076 291.5696 311.8272 321.7752 331.8126 337.1138 356.7933 382.5051 404.0109 421.8545 452.5472 461.4163 487.1990 512.2266 524.5004 563.0088 581.0248 585.9124 594.0083 601.1743 617.8878 627.1672 658.5337 692.3880 704.1541 714.7389 744.0000 755.8279 776.6452 827.2759 836.4773 861.7516 912.8265 942.7938 952.3949 995.4370 1002.8683 1011.8044 1024.7060 1049.7411 1070.8473 1078.7582 1108.7818 1117.5948 1145.8919 1153.2046 1158.0427 1170.7721 1193.6913 1202.7555 1243.3269 1271.2100 1280.4296 1305.1315 1341.6815 1367.6506 1399.4585 1405.3338 1408.9070 1419.8827 1424.9131 1435.6788 1440.9616 1448.6953 1451.2502 1455.1659 1455.3571 1466.8927 1472.4476 1479.4906 1494.6589 1532.3302 1557.2247 1571.8551 1586.2887 1605.3216 1631.8465 2486.6169 2987.4318 2987.9587 2992.7703 3063.5767 3104.1873 3104.5162 3107.8170 3136.8888 3148.6257 3153.3777 3183.5164 3402.2218 3451.3908</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="108">6.3655 3.9364 3.1311 1.0492 2.4868 3.0401 2.8329 6.3032 2.8230 2.4064 2.2630 5.0696 2.4655 4.0031 4.0640 6.4308 3.6882 5.6626 5.0139 6.1485 5.9125 6.1543 7.8120 7.6554 4.9447 7.8750 8.2212 6.4117 11.1876 7.6222 7.9286 7.9748 5.3689 4.7742 2.7908 6.1460 1.4147 6.3266 6.9857 1.1113 7.9647 5.9339 6.7620 7.6780 7.1877 6.8599 4.4481 6.0141 7.2653 1.5050 8.8972 1.5232 1.8272 1.0899 5.2885 4.5800 1.5515 7.4978 3.0269 1.2562 1.2471 1.9765 1.4069 2.1526 1.6785 1.8773 2.8818 2.1929 2.0139 3.1226 4.0261 5.0641 4.9822 1.4862 1.8621 2.5373 2.0948 4.6716 2.1223 2.0812 1.3986 1.9491 1.1523 1.0646 3.3592 1.4906 1.0550 1.0667 9.8658 3.9331 4.5915 7.2760 4.7218 4.6981 1.0760 1.0370 1.0321 1.0337 1.0964 1.1002 1.1006 1.0986 1.1052 1.1064 1.0918 1.0926 1.0626 1.0636</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="108">0.0044 0.0034 0.0067 0.0038 0.0132 0.0164 0.0207 0.0536 0.0283 0.0317 0.0331 0.0905 0.0500 0.1044 0.1345 0.2324 0.1456 0.2527 0.2511 0.3522 0.3607 0.3992 0.5231 0.5742 0.4263 0.7573 0.8620 0.7737 1.4034 1.0660 1.2257 1.2926 1.0027 0.9496 0.5645 1.2777 0.3013 1.4231 1.6189 0.2839 2.2497 1.7335 2.0353 2.5040 2.4193 2.4379 1.7936 2.4793 3.1788 0.7388 4.6595 0.8140 1.0667 0.6459 3.1899 2.8334 1.0073 5.0657 2.0754 0.9099 0.9177 1.5291 1.1023 1.7009 1.3555 1.5760 2.4562 1.9973 1.9175 3.0163 4.0406 5.3710 5.4906 1.7149 2.1667 2.9675 2.4883 5.5884 2.5773 2.5461 1.7294 2.4187 1.4377 1.3285 4.2588 1.9041 1.3605 1.4041 13.6485 5.6193 6.6839 10.7871 7.1693 7.3710 3.9198 5.4530 5.4292 5.4551 6.0627 6.2461 6.2498 6.2517 6.4077 6.4624 6.3965 6.5241 7.2466 7.4649</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="108">1.9593 1.1202 3.2938 0.1557 0.9500 5.8819 0.8475 3.4092 0.8177 0.7089 4.4366 0.4478 1.5341 4.0220 3.6063 0.0057 1.0625 0.4756 12.4909 1.9227 1.1595 5.2437 10.3834 0.9079 17.7429 3.9044 21.8694 8.8956 1.0710 1.3901 7.7334 0.8006 18.5651 15.5592 30.2636 28.1330 108.7054 3.4599 6.3835 127.8360 77.5676 21.0236 5.8341 2.7750 10.4991 4.2258 3.1806 3.5375 10.5796 10.8521 58.2315 15.4045 36.4267 133.1105 2.2580 19.3788 9.8091 86.1424 115.5495 48.5097 34.2011 93.4986 31.8691 24.1190 198.4257 42.6650 20.2181 15.2052 376.0901 182.3685 211.4985 369.0714 1007.9932 8.5681 10.9044 104.4954 7.5481 48.2960 33.8585 205.4546 5.8274 19.7133 16.4681 21.0475 12.4450 47.0911 28.8240 23.1180 315.4810 0.8685 37.0268 13.4620 27.2501 102.0219 283.8407 21.5125 70.4596 88.8931 11.7321 15.8384 23.4321 33.7829 6.5378 7.2514 3.1823 3.2897 98.2313 135.0372</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="38">8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="12312">0.00 0.00 -0.05 -0.01 0.03 0.23 0.00 0.02 0.21 0.00 0.01 0.11 0.00 -0.02 -0.15 -0.01 -0.01 -0.21 0.01 -0.02 -0.19 0.00 0.01 0.09 0.00 0.01 0.09 0.00 0.01 0.11 0.00 0.01 0.09 0.00 0.02 0.15 0.00 0.01 0.14 0.00 0.00 0.00 -0.01 0.00 0.03 -0.01 0.00 -0.07 0.00 0.01 0.06 -0.01 0.00 -0.09 0.00 0.00 0.01 0.00 -0.01 -0.05 0.00 -0.01 -0.08 -0.02 -0.01 -0.17 0.14 0.00 0.02 -0.07 -0.03 -0.18 -0.01 0.01 0.05 0.00 0.00 0.00 -0.02 -0.01 -0.12 -0.10 -0.04 -0.23 0.06 0.01 -0.24 0.00 0.02 0.19 -0.02 -0.01 -0.21 0.31 0.03 0.00 0.10 -0.04 0.19 0.08 0.02 -0.09 0.01 -0.03 -0.23 -0.05 -0.05 -0.27 -0.04 -0.02 -0.12 -0.16 -0.03 -0.17 0.01 0.00 0.17 0.01 -0.01 -0.06 0.01 0.00 0.04 0.01 -0.02 -0.10 0.00 -0.02 -0.02 0.00 0.01 0.01 0.01 0.01 0.14 0.00 0.00 0.02 0.01 0.00 -0.02 0.01 0.00 0.01 0.01 0.00 0.05 0.01 0.00 -0.01 0.01 0.00 0.02 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 0.00 -0.10 0.01 -0.01 -0.03 0.00 0.01 -0.02 0.01 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                        <array dataType="xsd:integer" dictRef="x:elementType" size="38">8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     <scalar cmlx:templateRef="molmass"
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                             dictRef="cc:molmass">330.07395</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rottemp"
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                            dictRef="cc:rotconst"
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                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="108">49.35 54.94 86.62 112.15 136.41 137.47 160.25 172.84 187.60 215.07 226.58 250.44 267.04 302.72 340.94 356.34 372.44 395.96 419.50 448.65 462.96 477.40 485.03 513.35 550.34 581.28 606.95 651.11 663.87 700.97 736.98 754.64 810.04 835.96 843.00 854.64 864.95 889.00 902.35 947.48 996.19 1013.12 1028.35 1070.45 1087.47 1117.42 1190.26 1203.50 1239.87 1313.35 1356.47 1370.28 1432.21 1442.90 1455.76 1474.32 1510.34 1540.71 1552.09 1595.29 1607.97 1648.68 1659.20 1666.16 1684.48 1717.45 1730.49 1788.87 1828.99 1842.25 1877.79 1930.38 1967.74 2013.51 2021.96 2027.10 2042.89 2050.13 2065.62 2073.22 2084.35 2088.02 2093.66 2093.93 2110.53 2118.52 2128.65 2150.48 2204.68 2240.50 2261.55 2282.31 2309.70 2347.86 3577.68 4298.24 4299.00 4305.92 4407.80 4466.23 4466.70 4471.45 4513.28 4530.16 4537.00 4580.36 4895.03 4965.78</array>
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                             units="nonsi:hartree">-1181.044374</scalar>
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               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:s.trans">43.278</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.940</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.903</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.894</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.874</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.561</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">31</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">16.109825</scalar>
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                  </module>
               </property>
               <property>
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                     <scalar cmlx:templateRef="discard"
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                             dictRef="g:irspectrum">000155011</scalar>
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               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
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               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">4.7571</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-114.9308 -142.3870 -138.9160</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.2571 -1.3326 8.1146</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">17.1471 -10.3090 -6.8381 -6.2571 -1.3326 8.1146</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-124.5159 100.4699 0.8420 41.7013 48.4894 29.0237 -0.6589 12.4888 11.8880 2.1150</array>
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                        x3="5.280306"
                        y3="1.834302"
                        z3="-0.622987"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.615205"
                        y3="-2.967528"
                        z3="0.009635"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.278286"
                        y3="-3.118516"
                        z3="-0.19083"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.070258"
                        y3="-3.022853"
                        z3="0.184793"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.743706"
                        y3="-1.659807"
                        z3="1.137695"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.885602"
                        y3="-1.643904"
                        z3="-0.623943"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.482578"
                        y3="2.516045"
                        z3="0.190839"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.809574"
                        y3="1.886756"
                        z3="0.164332"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.57512"
                        y3="2.662656"
                        z3="-2.117311"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.308544"
                        y3="3.351863"
                        z3="-1.007499"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.9604"
                        y3="4.099002"
                        z3="-1.082799"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.493176"
                        y3="-1.432826"
                        z3="-0.086771"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.351178"
                        y3="1.975717"
                        z3="-0.415117"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.678866"
                        y3="2.656587"
                        z3="-0.210177"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.108523"
                        y3="1.746118"
                        z3="-1.711674"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">316.1776999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H14O7/c1-6-4-7-11(17(24-3)12(6)19)14(21)10-8(13(7)20)5-9(18)16(23-2)15(10)22/h4-5,18-19,22H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,24,23,15,19,16,9,11,21,10,8,18,13,12,17,20,14,7,6,3,2,4,5,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:38OO1O1OOOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s10;s2s8s10;s3s9s11;s1s8;s9;s15;s4s10;s6s14s16;s11;s5s17;s7s19s20;s16;s1;s5;s15;s19;s22;s22;s22;s4;s6;s23;s23;s23;s7;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
