<?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-KIMIK2123</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000072401</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Jun-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="-5.4140"
                        y3="0.4799"
                        z3="1.3280"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.3092"
                        y3="-3.1205"
                        z3="0.9932"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.8702"
                        y3="2.6663"
                        z3="0.9010"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.0304"
                        y3="-2.6776"
                        z3="-0.1930"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.5861"
                        y3="-0.8701"
                        z3="-1.5462"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-5.4585"
                        y3="1.3917"
                        z3="-2.7047"/>
                  <atom elementType="O"
                        id="a7"
                        x3="2.4162"
                        y3="-2.1400"
                        z3="-0.4862"/>
                  <atom elementType="O" id="a8" x3="1.6048" y3="3.0280" z3="0.5996"/>
                  <atom elementType="O"
                        id="a9"
                        x3="4.9309"
                        y3="-1.7662"
                        z3="-0.8117"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.2467"
                        y3="0.0661"
                        z3="0.6224"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.9206"
                        y3="-1.3634"
                        z3="1.0350"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.0905"
                        y3="1.0128"
                        z3="0.9522"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.6550"
                        y3="-1.8903"
                        z3="0.3559"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.7208"
                        y3="0.4613"
                        z3="0.6357"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.5057"
                        y3="-0.9055"
                        z3="0.3843"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.6296"
                        y3="1.3467"
                        z3="0.6333"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.2054"
                        y3="-1.3491"
                        z3="0.0841"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.6418"
                        y3="0.1261"
                        z3="-0.8268"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.6627"
                        y3="0.8897"
                        z3="0.3533"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.8741"
                        y3="-0.4577"
                        z3="0.0739"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.2304"
                        y3="-0.9556"
                        z3="-0.2354"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.7913"
                        y3="1.8431"
                        z3="0.3520"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.1063"
                        y3="1.4726"
                        z3="-1.3398"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.3604"
                        y3="-0.0041"
                        z3="-0.2370"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.1484"
                        y3="1.3466"
                        z3="0.0470"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.6513"
                        y3="-0.4628"
                        z3="-0.5253"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.2272"
                        y3="2.2388"
                        z3="0.0427"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.7236"
                        y3="0.4298"
                        z3="-0.5291"/>
                  <atom elementType="C"
                        id="a29"
                        x3="5.5120"
                        y3="1.7777"
                        z3="-0.2455"/>
                  <atom elementType="C"
                        id="a30"
                        x3="5.2576"
                        y3="-2.6142"
                        z3="0.2869"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.7579"
                        y3="-2.0455"
                        z3="0.8316"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.8051"
                        y3="-1.4071"
                        z3="2.1282"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.1104"
                        y3="1.2174"
                        z3="2.0326"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.2580"
                        y3="1.9801"
                        z3="0.4770"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.8548"
                        y3="-2.1410"
                        z3="-0.6897"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.1039"
                        y3="-0.1943"
                        z3="1.2034"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.9175"
                        y3="-2.9121"
                        z3="1.8588"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.3033"
                        y3="2.2065"
                        z3="-1.2709"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.9753"
                        y3="1.8207"
                        z3="-0.7760"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.6186"
                        y3="2.9687"
                        z3="0.3617"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.8763"
                        y3="-3.1350"
                        z3="-0.3122"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.0884"
                        y3="3.2943"
                        z3="0.2602"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.7290"
                        y3="0.0828"
                        z3="-0.7533"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.2336"
                        y3="0.8084"
                        z3="-2.7728"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.3485"
                        y3="2.4706"
                        z3="-0.2492"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.2755"
                        y3="-2.4024"
                        z3="0.6287"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.2130"
                        y3="-3.6518"
                        z3="-0.0553"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.5560"
                        y3="-2.4880"
                        z3="1.1179"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a36" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a37" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a40" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a41" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a44" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a30 a48" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
               </bondArray>
               <formula concise="C 21 H 18 O 9"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">396.2192999999997</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/C21H18O9/c1-30-11-4-2-3-8-14(11)20(28)16-15(17(8)25)18(26)9-5-21(29,12(24)7-22)6-10(23)13(9)19(16)27/h2-4,10,22-23,26-27,29H,5-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,29,27,28,12,11,23,25,14,13,26,18,15,24,19,20,22,16,17,21,10,6,2,5,8,3,4,7,1,9/CRV:2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,28.1/rA:48OOOOO1OO1O1OCCCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s10;s10;s2s11;s12;s13s14;s3s14;s4s15;s5s10;s16;s17s19;s7s20;s8s19;s6s18;s21;s22s24;s9s24;s25;s26;s27s28;s9;s11;s11;s12;s12;s13;s1;s2;s23;s23;s3;s4;s27;s28;s6;s29;s30;s30;s30;/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-22992.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=000072401.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000072401</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">16 16 16 16 16 16 16 16 16 12 12 12 12 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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">0 0 0 0 0 0 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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">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 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="51">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 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 2 2 3 3 4 4 5 6 6 7 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 18 19 19 20 21 22 23 23 24 24 25 26 27 27 28 28 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">10 36 13 37 16 40 17 41 18 23 44 21 22 26 30 11 12 18 13 31 32 14 33 34 15 35 15 16 17 19 20 23 20 22 21 24 25 38 39 25 26 27 28 29 42 29 43 45 46 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.4254 0.9726 1.428 0.9727 1.3678 0.9708 1.3683 0.969 1.2301 1.4119 0.9724 1.2248 1.2248 1.3635 1.4257 1.5232 1.5303 1.5033 1.5299 1.099 1.1002 1.5101 1.0998 1.0907 1.5138 1.0936 1.4063 1.4052 1.4063 1.399 1.4 1.5139 1.3922 1.4774 1.4775 1.4772 1.4769 1.09 1.0928 1.3964 1.4 1.3999 1.3952 1.3951 1.0866 1.3936 1.087 1.0862 1.0944 1.0935 1.0949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="87">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">10 13 16 17 23 26 1 1 1 11 11 12 10 10 10 13 13 31 10 10 10 14 14 33 2 2 2 11 11 15 12 12 15 13 13 14 3 3 14 4 4 15 5 5 10 16 16 20 17 17 19 7 7 20 8 8 19 6 6 6 18 18 38 21 21 25 22 22 24 9 9 24 25 25 29 26 26 29 27 27 28 9 9 9 46 46 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 2 3 4 6 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">36 37 40 41 44 30 11 12 18 12 18 18 13 31 32 31 32 32 14 33 34 33 34 34 11 15 35 15 35 35 15 16 16 14 17 17 14 19 19 15 20 20 10 23 23 20 22 22 19 21 21 20 24 24 19 25 25 18 38 39 38 39 39 25 26 26 24 27 27 24 28 28 29 42 42 29 43 43 28 45 45 46 47 48 47 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="87">108.4353 108.0653 109.1116 111.8117 107.511 116.9817 108.2819 109.4183 104.5007 111.1284 110.785 112.4354 112.3394 111.6697 109.2036 109.5339 109.9107 103.8423 114.4685 108.2482 109.7998 106.8729 111.8316 105.0847 107.3931 111.6063 105.8695 113.3089 110.6224 107.8046 122.0839 118.3322 119.5583 121.3001 119.5237 119.0893 118.0955 121.1175 120.7847 117.8876 121.2041 120.908 121.304 122.4135 116.2825 119.7732 119.6704 120.556 119.8462 119.6542 120.4995 120.5283 120.4364 119.0352 120.5182 120.4575 119.0243 110.6795 106.4658 108.5801 110.5717 110.6386 109.7996 120.4419 119.6381 119.9199 120.4422 119.6352 119.9226 123.0626 116.9622 119.9752 119.9775 121.3343 118.6882 120.1023 120.4785 119.4192 120.1025 119.939 119.9585 109.7952 108.2942 111.6815 108.6207 109.6727 108.709</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="133">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="133">36 36 36 37 37 37 40 40 41 41 44 44 44 30 30 26 26 26 1 1 1 12 12 12 18 18 18 1 1 1 11 11 11 18 18 18 1 1 11 11 12 12 10 10 10 31 31 31 32 32 32 10 10 33 33 34 34 2 2 11 11 35 35 12 12 16 16 12 12 15 15 13 13 14 14 3 3 14 14 4 4 15 15 5 5 5 10 10 10 16 16 22 22 16 16 20 20 17 17 19 19 7 7 20 20 8 8 19 19 21 21 26 26 21 21 25 25 22 22 24 24 9 9 24 24 25 25 42 42 26 26 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="133">1 1 1 2 2 2 3 3 4 4 6 6 6 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="133">10 10 10 13 13 13 16 16 17 17 23 23 23 26 26 30 30 30 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 23 23 23 23 23 23 20 20 20 20 22 22 22 22 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="133">11 12 18 11 15 35 14 19 15 20 18 38 39 24 28 46 47 48 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 5 23 5 23 5 23 2 15 35 2 15 35 2 15 35 15 16 15 16 15 16 14 17 14 17 14 17 13 17 13 17 3 19 3 19 4 20 4 20 20 22 20 22 19 21 19 21 6 38 39 6 38 39 17 21 17 21 8 25 8 25 7 24 7 24 25 26 25 26 24 27 24 27 22 27 22 27 9 28 9 28 29 42 29 42 29 43 29 43 28 45 28 45 27 45 27 45</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="133">-51.3032 -172.5668 66.8263 -75.4204 49.3331 166.3661 -48.1961 131.262 10.8971 -169.2899 65.3964 -174.3915 -56.2278 -89.9973 90.0572 -75.2469 166.3017 46.632 -178.5055 57.9719 -56.2962 -58.3045 178.173 63.9048 67.4495 -56.0731 -170.3413 161.6733 42.6072 -71.5944 42.1479 -76.9181 168.8803 -82.6823 158.2517 44.05 -121.4516 58.5743 -5.0452 174.9807 119.9735 -60.0007 169.415 45.6957 -75.4944 -65.8772 170.4035 49.2134 47.6076 -76.1117 162.6981 -15.189 166.6635 104.6479 -73.4997 -140.8659 40.9865 -139.4098 44.0114 -18.0285 165.3927 104.7347 -71.844 2.8463 179.4396 -179.0282 -2.4349 -0.8491 179.6909 -179.0447 1.4952 -1.5562 178.6302 -178.211 1.9754 -179.4751 0.3068 -0.0314 179.7504 179.6685 -0.262 -0.5241 179.5454 0.5872 -117.1399 120.9914 -179.439 62.8339 -59.0348 -0.4588 179.4711 179.7613 -0.3087 0.3152 -179.6555 -179.9048 0.1245 0.2047 -179.7541 -179.7254 0.3158 179.9061 -0.1069 -0.1351 179.8519 -179.9145 0.0511 0.0562 -179.9782 -0.0451 179.9894 179.9679 0.0024 0.0391 179.983 -179.9739 -0.0299 -179.9491 0.0222 0.0167 179.9879 179.9857 0.0399 0.0384 -179.9074 -0.0083 179.9664 -179.9803 -0.0056 -0.0193 -179.994 179.9271 -0.0476</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="133">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">281</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">288</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">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 23436 NPrTT= 121962 LenC2= 18823 LenP2D= 57938.</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= 336 RedAO= T EigKep= 8.84D-05 NBF= 336</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336</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 22 out of a maximum of 281</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="138">0.00243 0.00307 0.00354 0.00617 0.00705 0.00947 0.01031 0.01112 0.01168 0.01346 0.01353 0.01390 0.01497 0.01647 0.01679 0.01806 0.01849 0.01899 0.01917 0.02026 0.02054 0.02079 0.02121 0.02152 0.02157 0.02166 0.02170 0.02253 0.02642 0.02926 0.03457 0.03734 0.03962 0.04178 0.04692 0.04845 0.04955 0.05610 0.05854 0.06429 0.06589 0.07058 0.07447 0.07633 0.08022 0.08092 0.09118 0.09378 0.10224 0.10727 0.10816 0.11689 0.14064 0.14480 0.15353 0.15793 0.15940 0.15961 0.15998 0.16000 0.16035 0.16060 0.16096 0.16226 0.16539 0.16632 0.18977 0.20269 0.21336 0.22127 0.23154 0.23475 0.23749 0.23844 0.24127 0.24534 0.24578 0.24912 0.24965 0.25000 0.25069 0.25275 0.25483 0.25638 0.27600 0.28530 0.28737 0.29772 0.30469 0.31014 0.31227 0.31584 0.32996 0.33434 0.33655 0.33725 0.33778 0.34103 0.34251 0.34306 0.34392 0.34434 0.34512 0.34678 0.34950 0.35157 0.35210 0.35254 0.35637 0.37671 0.37911 0.40058 0.40835 0.41319 0.41526 0.42356 0.43573 0.44100 0.44264 0.45260 0.45909 0.46172 0.46461 0.46515 0.49298 0.50512 0.51401 0.51737 0.52407 0.52784 0.52902 0.53207 0.54451 0.62821 0.69234 0.84774 0.91058 0.93269</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.36969640D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00107654 0.00000087</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000071 0.00000012</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="271">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 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133</array>
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                     </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">0.000062 0.000016 0.005098 0.001077</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.670038e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">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 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 2 2 3 3 4 4 5 6 6 7 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 18 19 19 20 21 22 23 23 24 24 25 26 27 27 28 28 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">10 36 13 37 16 40 17 41 18 23 44 21 22 26 30 11 12 18 13 31 32 14 33 34 15 35 15 16 17 19 20 23 20 22 21 24 25 38 39 25 26 27 28 29 42 29 43 45 46 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.4847 0.9932 1.4971 0.9923 1.3982 0.9908 1.3846 1.0109 1.2638 1.4447 0.998 1.2669 1.2688 1.4035 1.4799 1.5372 1.5386 1.5527 1.537 1.1043 1.1081 1.5246 1.1087 1.1084 1.5265 1.1045 1.4128 1.4268 1.4314 1.426 1.4225 1.5251 1.4345 1.5003 1.5045 1.4938 1.5028 1.1141 1.107 1.4254 1.4295 1.4148 1.4157 1.4088 1.0939 1.4123 1.095 1.0952 1.1082 1.1003 1.1024</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-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 =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="87">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">10 13 16 17 23 26 1 1 1 11 11 12 10 10 10 13 13 31 10 10 10 14 14 33 2 2 2 11 11 15 12 12 15 13 13 14 3 3 14 4 4 15 5 5 10 16 16 20 17 17 19 7 7 20 8 8 19 6 6 6 18 18 38 21 21 25 22 22 24 9 9 24 25 25 29 26 26 29 27 27 28 9 9 9 46 46 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 2 3 4 6 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">36 37 40 41 44 30 11 12 18 12 18 18 13 31 32 31 32 32 14 33 34 33 34 34 11 15 35 15 35 35 15 16 16 14 17 17 14 19 19 15 20 20 10 23 23 20 22 22 19 21 21 20 24 24 19 25 25 18 38 39 38 39 39 25 26 26 24 27 27 24 28 28 29 42 42 29 43 43 28 45 45 46 47 48 47 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="87">109.2367 109.4411 111.2773 109.1055 107.6834 117.0061 111.4803 104.4997 105.2206 110.015 111.5316 113.7985 111.0262 110.7586 107.5488 108.5263 110.1946 108.7627 113.0011 106.3062 108.1594 110.9008 111.9267 106.1578 110.1065 111.0482 101.8461 113.7727 109.6094 109.7977 121.1759 119.2726 119.5508 121.751 117.9517 120.1944 120.7436 118.3075 120.9446 120.1085 119.4909 120.3071 121.2081 119.1636 119.4943 119.1818 121.4174 119.3952 119.7661 120.5136 119.6235 121.7651 121.6798 116.463 123.2708 119.8007 116.8938 111.9459 110.145 109.2461 108.0072 109.5603 107.8433 118.4329 122.7868 118.7339 121.2517 117.8929 120.855 122.4258 117.4486 119.8072 119.8781 118.2542 121.8661 120.7268 118.0252 121.2367 119.9493 120.2103 119.835 110.476 105.0301 109.6753 109.9746 111.1761 110.3375</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="132">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="132">36 36 36 37 37 37 40 40 41 41 44 44 44 30 30 26 26 26 1 1 1 12 12 12 18 18 18 1 1 1 11 11 11 18 18 18 1 1 11 11 12 12 10 10 10 31 31 31 32 32 32 10 10 33 33 34 34 2 2 11 11 35 35 12 12 16 16 12 12 15 15 13 13 14 14 3 3 14 14 4 4 15 15 5 5 5 10 10 10 16 16 22 22 16 16 20 20 17 17 19 19 7 7 20 20 8 8 19 19 21 21 26 26 21 21 25 25 22 22 24 24 9 9 24 24 25 25 42 42 26 26 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="132">1 1 1 2 2 2 3 3 4 4 6 6 6 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="132">10 10 10 13 13 13 16 16 17 17 23 23 23 26 26 30 30 30 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 23 23 23 23 23 23 20 20 20 20 22 22 22 22 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="132">11 12 18 11 15 35 14 19 15 20 18 38 39 24 28 46 47 48 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 5 23 5 23 5 23 2 15 35 2 15 35 2 15 35 15 16 15 16 15 16 14 17 14 17 14 17 13 17 13 17 3 19 3 19 4 20 4 20 20 22 20 22 19 21 19 21 6 38 39 6 38 39 17 21 17 21 8 25 8 25 7 24 7 24 25 26 25 26 24 27 24 27 22 27 22 27 9 28 9 28 29 42 29 42 29 43 29 43 28 45 28 45 27 45 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="132">-53.2048 -172.0 67.847 -59.8421 67.0877 -176.0704 2.7573 -177.9913 -21.1026 162.4031 -12.6957 107.4906 -134.2294 -92.8937 93.606 -55.7174 -174.2607 67.1724 -177.4025 61.9513 -56.7756 -61.9539 177.3999 58.673 65.3035 -55.3427 -174.0697 169.3882 47.5185 -66.1283 49.6034 -72.2662 174.087 -76.3802 161.7502 48.1034 -103.7068 72.0507 17.3114 -166.9311 142.4908 -41.7516 169.3462 43.9539 -79.4008 -68.6971 165.9106 42.5559 50.2963 -75.096 161.5493 -21.061 158.6399 98.1883 -82.1107 -143.4631 36.2379 -139.9195 43.7637 -15.0295 168.6537 108.2225 -68.0942 3.4315 179.6671 -176.2687 -0.033 1.3731 -177.8585 -178.921 1.8474 -0.7783 175.6871 -177.1547 -0.6893 177.8516 -3.0201 -2.8985 176.2299 176.1069 -7.4814 -0.3803 176.0314 8.7383 -112.688 130.091 -167.1066 71.4671 -45.7539 2.1453 -174.2986 -177.0009 6.5552 14.3241 -163.5278 -166.5494 15.5987 -27.7688 155.6654 148.6481 -27.9177 -149.9036 27.584 26.6654 -155.847 165.2486 -14.4892 -16.8211 163.4411 -4.5795 175.1506 177.8293 -2.4407 10.0731 -176.5749 -172.4465 0.9054 -178.1379 1.4085 2.1232 -178.3303 174.6214 -4.1742 0.9435 -177.8521 -0.238 178.9167 -179.7676 -0.6129 -1.2919 179.5502 177.4647</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="132">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-5.4140"
                                 y3="0.4799"
                                 z3="1.3280">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.3092"
                                 y3="-3.1205"
                                 z3="0.9932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.8702"
                                 y3="2.6663"
                                 z3="0.9010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.0304"
                                 y3="-2.6776"
                                 z3="-0.1930">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.5861"
                                 y3="-0.8701"
                                 z3="-1.5462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.4585"
                                 y3="1.3917"
                                 z3="-2.7047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.4162"
                                 y3="-2.1400"
                                 z3="-0.4862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a8" x3="1.6048" y3="3.0280" z3="0.5996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.9309"
                                 y3="-1.7662"
                                 z3="-0.8117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.2467"
                                 y3="0.0661"
                                 z3="0.6224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.9206"
                                 y3="-1.3634"
                                 z3="1.0350">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.0905"
                                 y3="1.0128"
                                 z3="0.9522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.6550"
                                 y3="-1.8903"
                                 z3="0.3559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.7208"
                                 y3="0.4613"
                                 z3="0.6357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.5057"
                                 y3="-0.9055"
                                 z3="0.3843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.6296"
                                 y3="1.3467"
                                 z3="0.6333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.2054"
                                 y3="-1.3491"
                                 z3="0.0841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.6418"
                                 y3="0.1261"
                                 z3="-0.8268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.6627"
                                 y3="0.8897"
                                 z3="0.3533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.8741"
                                 y3="-0.4577"
                                 z3="0.0739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.2304"
                                 y3="-0.9556"
                                 z3="-0.2354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.7913"
                                 y3="1.8431"
                                 z3="0.3520">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.1063"
                                 y3="1.4726"
                                 z3="-1.3398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.3604"
                                 y3="-0.0041"
                                 z3="-0.2370">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.1484"
                                 y3="1.3466"
                                 z3="0.0470">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.6513"
                                 y3="-0.4628"
                                 z3="-0.5253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.2272"
                                 y3="2.2388"
                                 z3="0.0427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.7236"
                                 y3="0.4298"
                                 z3="-0.5291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.5120"
                                 y3="1.7777"
                                 z3="-0.2455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.2576"
                                 y3="-2.6142"
                                 z3="0.2869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.7579"
                                 y3="-2.0455"
                                 z3="0.8316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.8051"
                                 y3="-1.4071"
                                 z3="2.1282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.1104"
                                 y3="1.2174"
                                 z3="2.0326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.2580"
                                 y3="1.9801"
                                 z3="0.4770">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.8548"
                                 y3="-2.1410"
                                 z3="-0.6897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.1039"
                                 y3="-0.1943"
                                 z3="1.2034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.9175"
                                 y3="-2.9121"
                                 z3="1.8588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.3033"
                                 y3="2.2065"
                                 z3="-1.2709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.9753"
                                 y3="1.8207"
                                 z3="-0.7760">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.6186"
                                 y3="2.9687"
                                 z3="0.3617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.8763"
                                 y3="-3.1350"
                                 z3="-0.3122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.0884"
                                 y3="3.2943"
                                 z3="0.2602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.7290"
                                 y3="0.0828"
                                 z3="-0.7533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.2336"
                                 y3="0.8084"
                                 z3="-2.7728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.3485"
                                 y3="2.4706"
                                 z3="-0.2492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.2755"
                                 y3="-2.4024"
                                 z3="0.6287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.2130"
                                 y3="-3.6518"
                                 z3="-0.0553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.5560"
                                 y3="-2.4880"
                                 z3="1.1179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a36" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a37" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a41" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a43" order="S"/>
                           <bond atomRefs2="a29 a45" order="S"/>
                           <bond atomRefs2="a30 a48" order="S"/>
                           <bond atomRefs2="a30 a46" order="S"/>
                           <bond atomRefs2="a30 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 18 O 9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">396.2192999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H18O9/c1-30-11-4-2-3-8-14(11)20(28)16-15(17(8)25)18(26)9-5-21(29,12(24)7-22)6-10(23)13(9)19(16)27/h2-4,10,22-23,26-27,29H,5-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,29,27,28,12,11,23,25,14,13,26,18,15,24,19,20,22,16,17,21,10,6,2,5,8,3,4,7,1,9/CRV:2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,28.1/rA:48OOOOO1OO1O1OCCCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s10;s10;s2s11;s12;s13s14;s3s14;s4s15;s5s10;s16;s17s19;s7s20;s8s19;s6s18;s21;s22s24;s9s24;s25;s26;s27s28;s9;s11;s11;s12;s12;s13;s1;s2;s23;s23;s3;s4;s27;s28;s6;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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1.396421 0.000000 10.277824 7.603800 6.504811 5.189805 9.302564 10.506998 2.794674 4.767835 1.363471 8.987288 8.759172 8.018470 7.496418 6.542594 6.239552 5.701276 4.974377 9.316620 4.302339 3.824435 2.487499 3.777093 9.980979 1.399980 2.420778 0.000000 9.884253 8.505885 5.186803 6.507972 9.479669 10.103394 4.767950 2.794630 4.155144 8.767192 8.963657 7.475226 8.031951 6.236173 6.547477 4.973244 5.702866 9.158531 3.823899 4.302948 3.777399 2.487138 9.466393 2.420780 1.399946 2.793050 0.000000 11.291478 8.913355 7.108116 6.548085 10.440984 11.432316 4.188628 4.998912 2.351734 10.043162 9.933407 8.956701 8.738823 7.535041 7.408111 6.523422 6.220413 10.374120 5.157795 4.966781 3.769355 4.270449 10.910151 2.420394 2.793576 1.395198 2.416330 0.000000 11.114750 9.311171 6.544964 7.111305 10.520185 11.249379 4.999029 4.188515 3.635586 9.945605 10.023978 8.719092 8.973059 7.404243 7.539517 6.219108 6.524889 10.303657 4.966167 5.158405 4.270823 3.768938 10.678899 2.793612 2.420332 2.416388 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                                 y3="-2.822729"
                                 z3="0.714846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a36" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a37" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a41" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a43" order="S"/>
                           <bond atomRefs2="a29 a45" order="S"/>
                           <bond atomRefs2="a30 a46" order="S"/>
                           <bond atomRefs2="a30 a48" order="S"/>
                           <bond atomRefs2="a30 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 18 O 9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">396.2192999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H18O9/c1-30-11-4-2-3-8-14(11)20(28)16-15(17(8)25)18(26)9-5-21(29,12(24)7-22)6-10(23)13(9)19(16)27/h2-4,10,22-23,26-27,29H,5-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,29,27,28,12,11,23,25,14,13,26,18,15,24,19,20,22,16,17,21,10,6,2,5,8,3,4,7,1,9/CRV:2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,28.1/rA:48OOOOO1OO1O1OCCCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s10;s10;s2s11;s12;s13s14;s3s14;s4s15;s5s10;s16;s17s19;s7s20;s8s19;s6s18;s21;s22s24;s9s24;s25;s26;s27s28;s9;s11;s11;s12;s12;s13;s1;s2;s23;s23;s3;s4;s27;s28;s6;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 4.973979 0.000000 5.129184 6.110209 0.000000 6.551271 2.638061 5.618097 0.000000 3.271218 4.349088 5.978190 5.341433 0.000000 4.291694 6.742893 5.942120 7.113955 2.697693 0.000000 8.638130 5.116600 6.026320 2.733106 7.773905 9.065593 0.000000 7.692158 7.490488 2.643405 6.109320 8.017519 7.915749 5.305759 0.000000 10.815714 7.642289 7.589670 5.020439 9.465949 10.238404 2.889837 6.128054 0.000000 1.484716 3.844039 4.365666 5.130544 2.457975 3.893474 7.252343 6.744799 9.376827 0.000000 2.497801 2.487071 5.182288 4.358229 2.818576 5.011345 6.717175 7.290010 9.077310 1.537241 0.000000 2.390749 4.278303 2.890001 4.999129 3.682991 4.501644 6.624691 5.348237 8.720203 1.538627 2.519834 0.000000 3.854432 1.497054 5.023324 2.845544 3.124050 5.325861 5.324302 6.684911 7.639436 2.533959 1.536998 3.006299 0.000000 3.779141 3.721058 2.455616 3.727395 4.100800 5.076428 5.124583 4.381240 7.210883 2.554426 2.916639 1.524619 2.568198 0.000000 4.307014 2.492527 3.736766 2.440221 3.896232 5.464509 4.350881 5.174086 6.618554 2.904358 2.565917 2.559383 1.526453 1.412773 0.000000 4.933326 4.876260 1.398155 4.220146 5.278666 5.748279 4.832216 2.957418 6.621207 3.848400 4.341016 2.547045 3.868511 1.426776 2.453546 0.000000 5.737085 2.912012 4.234231 1.384621 4.958781 6.423831 2.949498 4.901377 5.241929 4.319834 3.873023 3.872688 2.535236 2.465583 1.431436 2.836373 0.000000 2.413660 4.496378 4.905145 5.396586 1.263802 2.461742 7.603065 7.127340 9.367987 1.552709 2.554614 2.589659 3.079103 3.266739 3.477493 4.388259 4.703596 0.000000 6.222923 5.126779 2.424688 3.732197 6.097692 6.644168 3.647759 2.439148 5.249721 5.005665 5.233277 3.867457 4.380468 2.482228 2.857076 1.425975 2.471323 5.403287 0.000000 6.558214 4.297768 3.733635 2.424891 5.966113 6.961118 2.423878 3.698498 4.400708 5.194068 5.038180 4.384259 3.851760 2.859881 2.475438 2.466936 1.422544 5.540059 1.434458 0.000000 8.043793 5.227520 4.962173 2.874131 7.248434 8.232686 1.266874 4.157637 2.999536 6.662423 6.386298 5.886582 5.075260 4.362286 3.855385 3.841507 2.541734 6.940931 2.540595 1.504477 0.000000 7.478018 6.589019 2.872218 4.956543 7.413891 7.596456 4.107766 1.268848 5.029406 6.349109 6.700216 5.096485 5.877973 3.862231 4.356412 2.552369 3.838591 6.670907 1.500275 2.533991 2.918332 0.000000 3.145905 5.866103 4.691357 6.345694 2.408670 1.444731 8.239691 6.880414 9.688159 2.658695 3.966007 3.083516 4.389046 3.801029 4.383976 4.527619 5.485761 1.525117 5.582717 6.009208 7.390571 6.609095 0.000000 8.970027 6.644895 5.192720 4.274330 8.158046 8.726392 2.413308 3.680524 2.482993 7.620971 7.568886 6.703451 6.327782 5.221904 5.003405 4.365028 3.826596 7.772169 2.947202 2.549072 1.493781 2.552093 7.961012 0.000000 8.728042 7.204394 4.345263 5.117295 8.245957 8.464920 3.622854 2.400816 3.758151 7.491139 7.697799 6.376052 6.656940 5.020237 5.195587 3.866746 4.315451 7.668295 2.559130 2.906871 2.508163 1.502849 7.635989 1.425436 0.000000 10.298139 7.684111 6.569601 5.145353 9.230221 9.759454 2.985573 4.851132 1.403549 8.913808 8.804446 8.073616 7.477900 6.586794 6.256257 5.771172 4.986695 8.955242 4.363412 3.853039 2.566648 3.847895 9.123760 1.429539 2.456560 0.000000 9.858344 8.608790 5.183381 6.486419 9.384494 9.301647 4.825697 2.814918 4.237160 8.677382 9.005425 7.508530 8.010829 6.248413 6.543630 4.994928 5.710915 8.771818 3.827023 4.312468 3.817448 2.499939 8.556332 2.470269 1.414822 2.839045 0.000000 11.254314 9.005599 7.134485 6.499977 10.237905 10.465315 4.369397 5.054574 2.409524 9.913634 9.953701 8.977885 8.691544 7.548958 7.400113 6.564402 6.222207 9.894426 5.194472 4.987599 3.849912 4.320531 9.881273 2.461624 2.818656 1.415656 2.442490 0.000000 11.063129 9.417040 6.547271 7.076889 10.316645 10.266872 5.124642 4.220974 3.713211 9.815591 10.048620 8.736603 8.930669 7.410428 7.528590 6.245439 6.530031 9.821107 4.985246 5.176622 4.339290 3.801368 9.635238 2.848041 2.443822 2.457975 1.408795 1.412269 0.000000 11.558620 7.980222 8.420825 5.471662 10.379212 11.392727 3.034081 6.922842 1.479929 10.139973 9.672329 9.479685 8.224801 7.956113 7.272922 7.418846 5.851473 10.294545 6.045244 5.104690 3.611869 5.860599 10.754862 3.381233 4.659615 2.458974 5.150320 3.311770 4.599120 0.000000 2.783100 2.788389 6.225061 4.925513 2.616697 5.087483 7.465748 8.342186 9.774950 2.187650 1.104262 3.488123 2.158778 3.963840 3.485825 5.390058 4.681049 2.774636 6.240378 5.939598 7.222553 7.716462 4.278552 8.438321 8.649787 9.609861 9.960823 10.790266 10.953741 10.363958 0.000000 2.694032 2.667410 5.266958 4.724740 3.891155 5.944638 6.875578 7.375038 9.426829 2.148998 1.108093 2.714456 2.183143 3.172210 2.951462 4.509771 4.200151 3.492504 5.428803 5.291135 6.613620 6.862984 4.787980 7.836772 7.931247 9.117019 9.252360 10.275730 10.340236 9.894961 1.798450 0.000000 2.463379 4.544011 3.166935 5.526122 4.540508 5.453347 7.016178 5.623578 9.293688 2.134119 2.815656 1.108685 3.524227 2.181673 3.149734 3.020045 4.416759 3.486385 4.335807 4.895101 6.356250 5.496047 4.023462 7.213800 6.849101 8.619697 7.979264 9.528518 9.251459 9.929873 3.785192 2.557677 0.000000 2.653064 5.316735 2.608510 5.804805 3.961173 4.058359 7.257386 5.193689 9.105168 2.158453 3.468554 1.108391 3.963111 2.194324 3.412276 2.737008 4.607205 2.726244 4.124927 4.893988 6.377197 5.136586 2.627355 6.986751 6.469335 8.345238 7.454995 9.110895 8.725303 9.975538 4.318729 3.744259 1.772472 0.000000 4.277727 2.034719 5.583597 2.924554 2.568511 4.870147 5.556033 7.148017 7.583310 2.939414 2.172989 3.640753 1.104543 3.208562 2.166147 4.419899 2.882890 2.909199 4.818809 4.190006 5.306777 6.270629 4.200956 6.493057 6.906303 7.527065 8.218924 8.730911 9.043276 8.272569 2.382225 3.076058 4.352364 4.426174 0.000000 0.993158 5.074369 6.075426 6.898381 3.149132 4.439432 9.171410 8.603675 11.370277 2.040195 2.637911 3.269903 4.085568 4.537882 4.836382 5.781765 6.248735 2.644052 7.008459 7.204793 8.660529 8.318719 3.540886 9.656328 9.510470 10.946758 10.673540 11.953239 11.836390 12.096432 2.507173 2.906005 3.365936 3.587835 4.374330 0.000000 5.016971 0.992328 6.035960 3.100924 5.011016 7.329212 5.223838 7.421678 7.933284 4.035068 2.674161 4.279192 2.052997 3.780042 2.740524 4.875007 3.191593 4.974306 5.171305 4.444540 5.372632 6.600149 6.316705 6.806225 7.300234 7.904007 8.710117 9.216252 9.574135 8.154194 3.119334 2.430691 4.304249 5.373267 2.877822 5.183146 0.000000 3.746389 5.882786 3.842981 5.934441 3.069118 2.106419 7.541990 5.861318 8.846598 2.996094 4.259703 2.898481 4.390198 3.283087 4.009768 3.721481 4.951041 2.148860 4.697799 5.249740 6.594152 5.608910 1.114059 7.032391 6.620625 8.193684 7.485374 8.880739 8.574083 9.954692 4.787986 5.027072 3.919773 2.321722 4.264885 4.325548 6.308214 0.000000 2.803979 6.467304 4.764659 7.151007 3.177572 2.089767 8.979529 7.141187 10.527118 2.832667 4.307652 3.142296 5.012684 4.196812 4.993802 4.868680 6.198468 2.163792 6.081018 6.670168 8.103398 7.043977 1.107024 8.652430 8.201529 9.877312 9.078742 10.592125 10.239633 11.563774 4.635258 4.950659 3.864662 2.475117 4.999630 3.272092 6.789665 1.795112 0.000000 4.385789 6.146557 0.990817 6.061033 5.653522 5.557539 6.785808 3.589025 8.482230 3.850031 4.842945 2.371036 4.979994 2.505978 3.909073 1.985439 4.695954 4.482802 3.266395 4.449632 5.780808 3.858876 4.229745 6.124090 5.326634 7.510107 6.162858 8.107179 7.526239 9.305836 5.849403 4.888184 2.537566 1.894895 5.573809 5.361360 6.046401 3.535569 4.110094 0.000000 6.175916 1.744649 6.037824 1.010885 5.020133 7.100113 3.595387 6.843412 5.969637 4.827129 3.807037 4.936369 2.339474 3.882058 2.482134 4.658658 1.963499 5.185663 4.426875 3.245997 3.832889 5.756941 6.326707 5.261135 6.051837 6.144150 7.438305 7.505758 8.072064 6.324132 4.240021 4.139146 5.388032 5.849739 2.463188 6.409603 2.312474 6.084530 7.095430 6.340908 0.000000 9.871651 9.148791 4.955876 7.214697 9.643116 9.330725 5.738098 2.457033 5.330685 8.800901 9.284751 7.536595 8.436243 6.423581 6.937476 5.069331 6.290177 8.916839 4.122909 4.907707 4.665555 2.660972 8.556817 3.446510 2.159536 3.932515 1.093891 3.446376 2.192822 6.221405 10.273889 9.499874 7.958206 7.348507 8.694641 10.737006 9.207386 7.462485 8.967702 5.898861 8.124206 0.000000 12.252052 9.813941 8.218310 7.241226 11.078976 11.306912 5.056344 6.130818 2.593414 10.886276 10.880487 10.005719 9.567128 8.565500 8.337875 7.626204 7.108602 10.808370 6.252524 5.947190 4.721843 5.414445 10.800951 3.441357 3.912829 2.158676 3.442534 1.095020 2.190317 3.319785 11.676259 11.229147 10.578512 10.148453 9.543169 12.923122 10.059036 9.813094 11.550903 9.187298 8.239812 4.367215 0.000000 4.454669 6.316742 6.429546 6.759337 2.123833 0.998040 8.882624 8.339282 10.077676 3.923066 4.777087 4.762265 4.992595 5.214242 5.341597 6.028237 6.248753 2.377680 6.825018 6.935892 8.156258 7.879203 1.989801 8.752861 8.653552 9.732199 9.565912 10.524255 10.459228 11.199370 4.694444 5.797206 5.734172 4.537717 4.374603 4.443822 6.994589 2.671986 2.801228 6.106228 6.671747 9.703851 11.324672 0.000000 11.954754 10.494739 7.305311 8.162919 11.230736 11.001695 6.199039 4.881325 4.582892 10.744375 11.051748 9.632491 9.968841 8.361419 8.555666 7.144702 7.598846 10.709318 5.951660 6.240117 5.434253 4.675050 10.418698 3.943183 3.438420 3.446771 2.176402 2.175503 1.095158 5.400420 11.962702 11.348694 10.143236 9.540907 10.067606 12.748135 10.650938 9.335198 10.989944 8.270443 9.159162 2.537435 2.525156 11.241371 0.000000 12.351090 8.936359 8.876265 6.453542 11.307473 12.200327 3.874120 7.104751 2.136788 10.958601 10.555490 10.191260 9.146462 8.669636 8.105059 7.994589 6.707982 11.149555 6.586601 5.817560 4.315881 6.171883 11.533968 3.801726 4.877590 2.730162 5.104483 3.141688 4.370315 1.108240 11.297872 10.732562 10.598395 10.634926 9.247058 12.938393 9.049271 10.679924 12.302524 9.800537 7.319835 6.128890 2.963636 12.066310 5.016027 0.000000 12.085623 8.242747 9.270053 5.762058 10.681769 11.795716 3.641807 7.910612 2.060472 10.641685 10.082931 10.113825 8.588066 8.602665 7.788304 8.193676 6.358170 10.721788 6.861247 5.798086 4.362325 6.801361 11.245672 4.285772 5.619974 3.333187 6.122686 4.138579 5.500355 1.100347 10.683531 10.354431 10.604498 10.649862 8.535829 12.554626 8.488014 10.501358 12.111492 10.124554 6.543138 7.207931 3.958499 11.519153 6.251867 1.808894 0.000000 10.937586 7.230928 7.957133 4.853699 9.964931 11.153883 2.301958 6.630966 2.122317 9.551225 8.996707 8.884596 7.580460 7.373251 6.651547 6.908047 5.242567 9.847645 5.584820 4.576206 3.126302 5.553448 10.412579 3.267643 4.556666 2.797585 5.271562 3.870375 4.989631 1.102447 9.706480 9.127308 9.247216 9.462246 7.739406 11.471755 7.311851 9.654903 11.177752 8.805407 5.647354 6.300478 4.121098 10.959145 5.886225 1.823811 1.808137 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2831516 0.0884328 0.0779314</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= 316 316 317 317 318 MxSgAt= 48 MxSgA2= 48.</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 23436 NPrTT= 121962 LenC2= 18840 LenP2D= 57763.</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= 336 RedAO= T EigKep= 1.11D-04 NBF= 336</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336</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= 316 316 317 318 318 MxSgAt= 48 MxSgA2= 48.</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">-1485.58721384939</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1485.63442419320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047210343809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1483.31382043224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.320603760956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1485.93901356939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.625193137146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1485.97747383657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038460267184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1485.92367682860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.053797007971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1486.12547513241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.201798303808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1486.13563843502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010163302606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1486.13574406486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000105629839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1486.13591313664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000169071789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1486.13594449715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031360507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1486.13571127362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000233223530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1486.13479394300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000917330617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1486.13577901923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000985076228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1486.13583921704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060197812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1486.13583977374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000556694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1486.13584024611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000472373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1486.13584027806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1486.13584028067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1486.13584028191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1486.13584028194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1486.13584028184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000100</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">-1486.13584028</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.481935785371e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.452549324180e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.497961058580e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=1622212282.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      362038 IEndB=      362038 NGot=  4160749568 MDV=  2557673495</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2557673495 LenY=  2557560158</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  56616 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.72189735e+00 8.99679096e-03 1.40684839e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="48">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="48">8 8 8 8 8 8 8 8 8 6 6 6 6 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 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015503426 0.030760931 0.024834811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002646427 -0.033046050 -0.002624989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006486014 0.021016716 0.011970404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030917452 -0.000974029 -0.010720737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006684792 -0.030449834 -0.028627113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003318301 0.011611153 -0.027500020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008990333 -0.063204084 -0.010498455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000304225 0.066359088 0.012565662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004711161 -0.012303978 -0.027502445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017634339 -0.016290818 0.003623608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006102282 -0.000031404 -0.001096287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000086129 -0.005354601 0.010718478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009724199 0.018615028 -0.002257593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008045325 -0.011192467 -0.003197320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012698408 0.016753631 0.003251312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005156345 -0.011524909 -0.006341922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010331294 -0.012308861 -0.001468216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012500637 0.022652872 0.007068823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003124662 0.012187635 0.006280172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011793912 -0.011680599 -0.002008091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006879777 0.036634896 0.007392036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004804483 -0.037522423 -0.008297771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006536714 -0.000604003 -0.000253513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011586257 -0.007932773 0.001958144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001178853 0.005833933 -0.000804722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012360813 0.005473835 0.002551035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002551866 0.012569475 0.002020035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012236439 0.005240504 -0.001855618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004108835 0.007001392 -0.000352426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002181947 -0.012296448 0.010406913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002757800 -0.002131504 -0.007677170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005266056 0.004293783 0.005439761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003948277 0.002092091 0.005780552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002741169 0.008353656 -0.003628600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005994845 -0.004023567 -0.005564840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013659974 -0.010564917 0.001546999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007124229 -0.001874951 0.016317092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004973580 0.005975676 0.002383039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001882511 0.005651847 0.015724432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015507519 0.011804672 -0.004674549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019378953 -0.014673836 0.006203820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006507149 0.003773029 0.001888963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003331570 -0.005419092 -0.001946431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010175759 -0.011279209 -0.009117872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004703467 0.003961929 0.000013530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009271696 0.001672666 0.005692564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001698383 -0.003388376 -0.003597892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005138574 -0.000217703 0.005982406</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.066359088</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013854560</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1486.19718487830</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1486.19721695091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032072607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1486.19721535148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001599427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1486.19721739260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002041116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1486.19721748135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1486.19721751347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1486.19721751465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1486.19721751502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1486.19721751493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1486.19721751497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</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">-1486.19721751</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.479461466316e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.365793500283e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.455783933850e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=1622212282.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      362038 IEndB=      362038 NGot=  4160749568 MDV=  2557673495</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2557673495 LenY=  2557560158</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  56616 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="336">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336</array>
                     <array dataType="xsd:string" dictRef="x:label" size="336">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V 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="336">-18.815274 -18.814972 -18.813019 -18.812486 -18.785530 -18.776098 -18.772970 -18.754126 -18.753635 -10.032997 -10.019522 -10.000375 -9.996426 -9.995972 -9.995136 -9.990613 -9.979954 -9.975384 -9.958627 -9.956166 -9.950200 -9.944349 -9.944235 -9.939721 -9.931559 -9.931507 -9.930996 -9.924018 -9.920253 -9.916586 -1.013224 -0.997103 -0.989588 -0.979882 -0.966054 -0.955077 -0.948523 -0.946176 -0.943970 -0.823504 -0.798499 -0.782977 -0.737796 -0.733609 -0.705449 -0.698443 -0.693930 -0.682443 -0.636918 -0.629814 -0.621426 -0.602108 -0.594229 -0.575443 -0.560479 -0.540871 -0.539602 -0.513928 -0.508772 -0.507596 -0.488104 -0.478109 -0.472520 -0.465538 -0.462863 -0.448956 -0.443221 -0.442182 -0.436524 -0.429065 -0.424286 -0.418094 -0.411477 -0.405114 -0.401974 -0.397675 -0.390290 -0.386107 -0.380656 -0.377631 -0.368125 -0.363614 -0.361158 -0.358746 -0.354710 -0.351995 -0.350049 -0.339141 -0.335741 -0.331060 -0.328271 -0.323084 -0.317102 -0.308788 -0.306345 -0.290826 -0.289294 -0.277931 -0.268663 -0.252073 -0.250364 -0.242414 -0.238301 -0.225189 -0.217941 -0.205046 -0.201809 -0.194552 -0.129395 -0.120865 -0.086720 -0.064899 -0.042832 -0.011591 -0.004565 0.003236 0.004589 0.016532 0.029442 0.040417 0.052124 0.059362 0.071619 0.080431 0.082544 0.094469 0.096521 0.101925 0.107988 0.114765 0.119790 0.122772 0.124947 0.130931 0.137553 0.138925 0.146708 0.148262 0.159652 0.166755 0.167420 0.172139 0.173065 0.179800 0.182046 0.184578 0.186539 0.191333 0.197031 0.203523 0.209418 0.215681 0.217611 0.224755 0.232294 0.234214 0.235577 0.244574 0.252273 0.252979 0.256942 0.262137 0.271299 0.276131 0.278729 0.283006 0.289857 0.297916 0.298477 0.309168 0.310430 0.312765 0.324473 0.325696 0.331789 0.337826 0.342059 0.346808 0.354724 0.356252 0.360043 0.364273 0.367624 0.371501 0.376091 0.377853 0.382849 0.385170 0.391771 0.394163 0.397093 0.403162 0.407692 0.410921 0.415918 0.420834 0.432030 0.437751 0.447508 0.455735 0.463958 0.471596 0.477700 0.486167 0.491523 0.494488 0.500136 0.502807 0.511387 0.519573 0.527365 0.533643 0.539650 0.542212 0.553462 0.565925 0.575602 0.579662 0.581621 0.587510 0.593957 0.602429 0.607612 0.628311 0.646934 0.656380 0.661311 0.674294 0.678622 0.698234 0.703190 0.721440 0.723547 0.731715 0.745240 0.754184 0.774946 0.786795 0.799626 0.803101 0.807966 0.813897 0.824615 0.829539 0.834662 0.843876 0.850821 0.858017 0.872621 0.877593 0.892231 0.896412 0.898789 0.902378 0.911186 0.917905 0.921544 0.929709 0.944956 0.950938 0.958546 0.960905 0.972725 0.988928 0.993433 1.007141 1.018018 1.028624 1.032372 1.050951 1.053940 1.075325 1.083828 1.094271 1.103742 1.110233 1.126794 1.132035 1.141659 1.145531 1.152314 1.161840 1.177063 1.189928 1.192587 1.199810 1.213589 1.221729 1.225440 1.251815 1.264831 1.274450 1.275088 1.283639 1.430076 1.432225 1.445316 1.628234 1.648176 1.658792 1.670488 1.717360 1.722620 1.762730 1.763046 1.794481 22.238647 22.396737 22.425625 22.515773 22.531564 22.536570 22.554505 22.563317 22.574622 22.578120 22.601934 22.625992 22.637375 22.646508 22.667368 22.682243 22.709326 22.726487 22.738288 22.783161 22.811874 41.457126 41.480179 41.498026 41.504238 41.513198 41.537046 41.547305 41.565034 41.577015</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="336">29.118069 29.117372 29.116052 29.116837 29.115724 29.118528 29.117258 29.116446 29.116657 15.954575 15.958837 15.958584 15.954675 15.954463 15.954458 15.954490 15.956867 15.955806 15.953092 15.954760 15.952036 15.954825 15.952472 15.952043 15.958499 15.951569 15.952090 15.955345 15.954011 15.953756 2.521219 2.547854 2.426556 2.550502 2.620750 2.511715 2.615970 2.622495 2.655275 1.605983 1.598065 1.593623 1.686791 1.630428 1.676026 1.783716 1.733476 1.744405 1.601232 1.734213 1.637275 1.672733 1.655154 1.545227 1.775846 1.616216 1.620217 1.626750 1.697484 1.567229 1.721422 1.321367 1.745358 1.508633 1.413864 1.521182 1.661857 1.507390 1.686818 1.494703 1.303244 1.332728 1.615171 1.503676 1.353392 1.684805 1.588947 1.372146 1.516603 1.481277 1.598539 2.009045 1.875363 1.731938 1.899386 1.673077 1.663129 1.762232 1.668451 2.105533 1.731222 2.003804 1.574581 2.226638 2.299149 2.299638 1.752428 2.005829 2.303417 1.719320 2.176943 1.343529 2.226044 1.649195 2.254239 2.417613 1.991546 2.459703 1.902641 2.148219 1.813337 1.563634 1.754770 1.765804 1.964426 1.585395 1.558653 1.639358 1.846375 1.784755 2.025554 1.474627 2.068552 2.049839 1.676309 1.466962 1.659771 1.596979 1.679074 1.884870 1.474624 1.621340 1.669290 1.804810 1.772844 1.510193 1.577155 1.950156 1.484558 1.690965 2.000340 1.704548 1.215133 1.799175 2.219022 1.300344 1.886687 2.114257 1.600050 1.826237 1.758390 1.635847 1.564736 1.997754 1.438095 1.859046 1.709933 1.409472 1.540024 1.474093 1.401835 2.014742 1.636023 1.552124 1.981031 1.841939 1.582231 1.715448 1.801929 2.157050 1.759645 1.724978 1.916482 2.036868 1.848922 1.704056 2.243736 1.910287 1.909869 1.832101 2.026881 2.107250 2.214877 1.750857 2.026544 2.044164 2.099039 2.157820 1.934884 2.041902 2.076902 2.128577 2.224417 2.019139 1.827218 1.918336 2.449674 2.010857 1.998979 2.104149 2.234762 2.213588 2.154460 2.211578 2.294157 2.328349 2.414234 2.353869 2.021992 1.939690 2.269081 2.186426 2.063728 2.094057 2.317530 2.331162 2.315916 2.635329 2.680232 2.253828 2.213577 2.174246 3.036621 2.516788 2.439840 2.420914 2.469787 2.727002 2.524966 2.412595 2.529483 2.324608 2.610316 2.469591 2.611837 2.428436 2.426202 2.725208 2.561836 2.533175 2.690897 2.678943 2.551210 2.516068 2.763552 2.742220 2.790900 2.738138 2.702331 2.778636 2.804457 2.614323 2.750093 2.711244 2.769810 2.730143 2.675077 2.914750 2.565515 2.859117 2.801548 2.726691 2.897970 2.752265 2.814469 2.793593 2.743163 2.852201 2.821167 2.782325 2.742778 2.741182 2.872317 2.871848 2.737323 2.839369 2.831514 2.981031 2.932607 2.788488 2.761346 2.971239 2.877120 2.786491 2.825829 3.059452 3.058645 3.102787 3.083826 3.034316 2.982956 2.975829 3.059676 3.134790 3.295362 3.222898 2.939262 4.819541 5.059510 4.921154 5.164866 4.989059 5.186221 5.383960 5.041601 5.107766 57.415611 57.418483 57.410237 57.416783 57.405830 57.397394 57.395387 57.404432 57.406779 57.407866 57.410236 57.401895 57.402191 57.383472 57.397452 57.392573 57.396497 57.394737 57.401003 57.384904 57.389536 105.848037 105.850159 105.846090 105.842885 105.844353 105.844953 105.844970 105.842094 105.841270</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.479461466316D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT18701.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Jun  7 20:23:27 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="48">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">O O O O O O O O O C C C C 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 H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">-0.423377 -0.432176 -0.357954 -0.340731 -0.156027 -0.400828 -0.120452 -0.136185 -0.247604 0.207052 -0.604303 -0.622941 -0.263781 0.097338 0.044063 -0.013482 -0.060171 0.083939 0.113844 0.200780 -0.159460 -0.219163 -0.421010 0.052860 0.338097 0.263050 -0.430021 -0.387905 -0.197279 -0.526524 0.239415 0.247137 0.301043 0.207114 0.344041 0.352900 0.354877 0.242422 0.250065 0.350389 0.406296 0.291871 0.261312 0.351835 0.241339 0.208846 0.246411 0.223043</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H18O9/c1-30-11-4-2-3-8-14(11)20(28)16-15(17(8)25)18(26)9-5-21(29,12(24)7-22)6-10(23)13(9)19(16)27/h2-4,10,22-23,26-27,29H,5-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,29,27,28,12,11,23,25,14,13,26,18,15,24,19,20,22,16,17,21,10,6,2,5,8,3,4,7,1,9/CRV:2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,28.1/rA:48OOOOO1OO1O1OCCCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s10;s10;s2s11;s12;s13s14;s3s14;s4s15;s5s10;s16;s17s19;s7s20;s8s19;s6s18;s21;s22s24;s9s24;s25;s26;s27s28;s9;s11;s11;s12;s12;s13;s1;s2;s23;s23;s3;s4;s27;s28;s6;s29;s30;s30;s30;/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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000072401</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Jun-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">138</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H18O9)]</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="-5.61565"
                        y3="0.59799"
                        z3="1.04791"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.44048"
                        y3="-3.23011"
                        z3="1.11407"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.93964"
                        y3="2.6897"
                        z3="1.30897"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.04842"
                        y3="-2.72859"
                        z3="0.12116"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.68298"
                        y3="-0.83522"
                        z3="-1.7408"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.78888"
                        y3="1.51411"
                        z3="-3.06254"/>
                  <atom elementType="O"
                        id="a7"
                        x3="2.5556"
                        y3="-2.18762"
                        z3="0.75071"/>
                  <atom elementType="O"
                        id="a8"
                        x3="1.6818"
                        y3="3.02275"
                        z3="1.24018"/>
                  <atom elementType="O"
                        id="a9"
                        x3="4.71788"
                        y3="-1.75048"
                        z3="-1.1160"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.33537"
                        y3="0.06148"
                        z3="0.52122"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.11119"
                        y3="-1.39405"
                        z3="0.96201"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.25559"
                        y3="0.96978"
                        z3="1.13478"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.75421"
                        y3="-1.91786"
                        z3="0.46543"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.84181"
                        y3="0.43777"
                        z3="0.92825"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.60751"
                        y3="-0.92728"
                        z3="0.64952"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.73832"
                        y3="1.33828"
                        z3="1.01235"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.27187"
                        y3="-1.40284"
                        z3="0.45224"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.44895"
                        y3="0.17823"
                        z3="-1.02292"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.59475"
                        y3="0.88815"
                        z3="0.78059"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.82792"
                        y3="-0.50316"
                        z3="0.52067"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.23904"
                        y3="-1.01135"
                        z3="0.40265"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.75361"
                        y3="1.84096"
                        z3="0.7839"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.37237"
                        y3="1.55256"
                        z3="-1.67968"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.26194"
                        y3="-0.03151"
                        z3="-0.07167"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.0346"
                        y3="1.35549"
                        z3="0.1659"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.47999"
                        y3="-0.42963"
                        z3="-0.70525"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.01463"
                        y3="2.31927"
                        z3="-0.16935"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.43847"
                        y3="0.5482"
                        z3="-1.06476"/>
                  <atom elementType="C"
                        id="a29"
                        x3="5.21456"
                        y3="1.9146"
                        z3="-0.7867"/>
                  <atom elementType="C"
                        id="a30"
                        x3="5.41535"
                        y3="-2.63691"
                        z3="-0.1579"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.9066"
                        y3="-2.04979"
                        z3="0.56613"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.14826"
                        y3="-1.41732"
                        z3="2.06923"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.49384"
                        y3="1.05095"
                        z3="2.21452"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.38041"
                        y3="1.98757"
                        z3="0.71401"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.83414"
                        y3="-2.20412"
                        z3="-0.59838"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.35503"
                        y3="-0.01665"
                        z3="0.79913"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.40595"
                        y3="-3.11194"
                        z3="2.09873"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.32032"
                        y3="1.91148"
                        z3="-1.60569"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.01349"
                        y3="2.26457"
                        z3="-1.12515"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.89629"
                        y3="2.88126"
                        z3="1.48169"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.85194"
                        y3="-3.2778"
                        z3="0.3943"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.80707"
                        y3="3.36919"
                        z3="0.05687"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.34496"
                        y3="0.21483"
                        z3="-1.58072"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.83733"
                        y3="0.55607"
                        z3="-3.33803"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.96925"
                        y3="2.65796"
                        z3="-1.06462"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.38268"
                        y3="-2.19149"
                        z3="0.14884"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.59058"
                        y3="-3.57235"
                        z3="-0.71016"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.76792"
                        y3="-2.82273"
                        z3="0.71485"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a36" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a37" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a40" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a41" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a44" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a48" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
               </bondArray>
               <formula concise="C 21 H 18 O 9"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">396.2192999999997</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/C21H18O9/c1-30-11-4-2-3-8-14(11)20(28)16-15(17(8)25)18(26)9-5-21(29,12(24)7-22)6-10(23)13(9)19(16)27/h2-4,10,22-23,26-27,29H,5-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,29,27,28,12,11,23,25,14,13,26,18,15,24,19,20,22,16,17,21,10,6,2,5,8,3,4,7,1,9/CRV:2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,28.1/rA:48OOOOO1OO1O1OCCCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s10;s10;s2s11;s12;s13s14;s3s14;s4s15;s5s10;s16;s17s19;s7s20;s8s19;s6s18;s21;s22s24;s9s24;s25;s26;s27s28;s9;s11;s11;s12;s12;s13;s1;s2;s23;s23;s3;s4;s27;s28;s6;s29;s30;s30;s30;/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-21618.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=000072401-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000072401</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">16 16 16 16 16 16 16 16 16 12 12 12 12 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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">0 0 0 0 0 0 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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">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 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">0.000140 0.000039 0.061275 0.017544</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">-4.532567e-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">2944.3508172313</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">336</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">792</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">336</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">108</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">108</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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="-5.615653"
                                 y3="0.597992"
                                 z3="1.047914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.440481"
                                 y3="-3.230111"
                                 z3="1.114068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.939635"
                                 y3="2.689697"
                                 z3="1.308972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.048417"
                                 y3="-2.72859"
                                 z3="0.121155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.682982"
                                 y3="-0.835218"
                                 z3="-1.740795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.78888"
                                 y3="1.514107"
                                 z3="-3.062538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.555596"
                                 y3="-2.187622"
                                 z3="0.75071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.681803"
                                 y3="3.022752"
                                 z3="1.240176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.717875"
                                 y3="-1.75048"
                                 z3="-1.116002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.335365"
                                 y3="0.061483"
                                 z3="0.521224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.11119"
                                 y3="-1.394047"
                                 z3="0.962007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.255587"
                                 y3="0.969776"
                                 z3="1.134785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.754209"
                                 y3="-1.917856"
                                 z3="0.465428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.841807"
                                 y3="0.437768"
                                 z3="0.928249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.60751"
                                 y3="-0.927275"
                                 z3="0.649524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.738317"
                                 y3="1.338281"
                                 z3="1.012354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.271871"
                                 y3="-1.402835"
                                 z3="0.452243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.448945"
                                 y3="0.178229"
                                 z3="-1.022918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.594751"
                                 y3="0.888145"
                                 z3="0.780593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.82792"
                                 y3="-0.503163"
                                 z3="0.520666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.239043"
                                 y3="-1.011349"
                                 z3="0.402646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.753613"
                                 y3="1.840959"
                                 z3="0.783903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.372374"
                                 y3="1.552558"
                                 z3="-1.679682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.26194"
                                 y3="-0.031507"
                                 z3="-0.071667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.034605"
                                 y3="1.355487"
                                 z3="0.165898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.479994"
                                 y3="-0.429631"
                                 z3="-0.705246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.014634"
                                 y3="2.319267"
                                 z3="-0.169354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.438472"
                                 y3="0.548198"
                                 z3="-1.064762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.214562"
                                 y3="1.914599"
                                 z3="-0.786702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.415355"
                                 y3="-2.636906"
                                 z3="-0.157899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.906597"
                                 y3="-2.049794"
                                 z3="0.566131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.14826"
                                 y3="-1.417317"
                                 z3="2.069235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.493839"
                                 y3="1.050949"
                                 z3="2.214521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.380405"
                                 y3="1.987568"
                                 z3="0.714009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.834135"
                                 y3="-2.20412"
                                 z3="-0.598376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.355033"
                                 y3="-0.016653"
                                 z3="0.799132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.405952"
                                 y3="-3.111941"
                                 z3="2.09873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.320316"
                                 y3="1.911484"
                                 z3="-1.605687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.01349"
                                 y3="2.264573"
                                 z3="-1.125149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.89629"
                                 y3="2.881261"
                                 z3="1.481694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.851939"
                                 y3="-3.277799"
                                 z3="0.394303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.807073"
                                 y3="3.36919"
                                 z3="0.056868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.344959"
                                 y3="0.214828"
                                 z3="-1.580723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.837331"
                                 y3="0.556068"
                                 z3="-3.338033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.969245"
                                 y3="2.65796"
                                 z3="-1.064623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.382676"
                                 y3="-2.191485"
                                 z3="0.148836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.590579"
                                 y3="-3.572354"
                                 z3="-0.710163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.767916"
                                 y3="-2.822729"
                                 z3="0.714846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a36" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a37" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a41" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a43" order="S"/>
                           <bond atomRefs2="a29 a45" order="S"/>
                           <bond atomRefs2="a30 a46" order="S"/>
                           <bond atomRefs2="a30 a48" order="S"/>
                           <bond atomRefs2="a30 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 18 O 9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">396.2192999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H18O9/c1-30-11-4-2-3-8-14(11)20(28)16-15(17(8)25)18(26)9-5-21(29,12(24)7-22)6-10(23)13(9)19(16)27/h2-4,10,22-23,26-27,29H,5-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,29,27,28,12,11,23,25,14,13,26,18,15,24,19,20,22,16,17,21,10,6,2,5,8,3,4,7,1,9/CRV:2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,28.1/rA:48OOOOO1OO1O1OCCCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s10;s10;s2s11;s12;s13s14;s3s14;s4s15;s5s10;s16;s17s19;s7s20;s8s19;s6s18;s21;s22s24;s9s24;s25;s26;s27s28;s9;s11;s11;s12;s12;s13;s1;s2;s23;s23;s3;s4;s27;s28;s6;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 4.973979 0.000000 5.129184 6.110209 0.000000 6.551271 2.638062 5.618097 0.000000 3.271218 4.349088 5.978190 5.341433 0.000000 4.291694 6.742894 5.942121 7.113956 2.697693 0.000000 8.638130 5.116600 6.026320 2.733106 7.773905 9.065594 0.000000 7.692158 7.490489 2.643406 6.109321 8.017519 7.915750 5.305760 0.000000 10.815713 7.642289 7.589670 5.020438 9.465949 10.238404 2.889837 6.128054 0.000000 1.484716 3.844040 4.365666 5.130544 2.457975 3.893474 7.252343 6.744799 9.376826 0.000000 2.497801 2.487071 5.182288 4.358229 2.818577 5.011346 6.717175 7.290011 9.077310 1.537242 0.000000 2.390749 4.278303 2.890001 4.999130 3.682991 4.501645 6.624690 5.348237 8.720202 1.538627 2.519835 0.000000 3.854432 1.497055 5.023325 2.845545 3.124050 5.325861 5.324302 6.684912 7.639436 2.533959 1.536998 3.006300 0.000000 3.779141 3.721058 2.455616 3.727395 4.100800 5.076428 5.124583 4.381240 7.210882 2.554426 2.916639 1.524619 2.568199 0.000000 4.307013 2.492528 3.736765 2.440221 3.896232 5.464510 4.350881 5.174086 6.618553 2.904358 2.565918 2.559382 1.526454 1.412772 0.000000 4.933325 4.876260 1.398155 4.220147 5.278665 5.748280 4.832216 2.957419 6.621206 3.848399 4.341016 2.547044 3.868511 1.426775 2.453546 0.000000 5.737085 2.912013 4.234231 1.384622 4.958781 6.423831 2.949499 4.901377 5.241929 4.319834 3.873023 3.872687 2.535236 2.465583 1.431436 2.836373 0.000000 2.413660 4.496378 4.905144 5.396587 1.263802 2.461742 7.603065 7.127340 9.367987 1.552709 2.554615 2.589659 3.079103 3.266739 3.477493 4.388259 4.703595 0.000000 6.222923 5.126780 2.424689 3.732197 6.097692 6.644168 3.647759 2.439149 5.249721 5.005665 5.233277 3.867456 4.380468 2.482228 2.857076 1.425975 2.471323 5.403286 0.000000 6.558214 4.297769 3.733635 2.424892 5.966113 6.961119 2.423878 3.698498 4.400708 5.194068 5.038181 4.384258 3.851760 2.859881 2.475438 2.466936 1.422544 5.540059 1.434457 0.000000 8.043793 5.227521 4.962173 2.874131 7.248434 8.232687 1.266875 4.157637 2.999536 6.662422 6.386298 5.886582 5.075260 4.362286 3.855384 3.841507 2.541734 6.940930 2.540594 1.504477 0.000000 7.478018 6.589020 2.872218 4.956544 7.413891 7.596457 4.107766 1.268848 5.029406 6.349109 6.700216 5.096485 5.877974 3.862231 4.356412 2.552370 3.838591 6.670907 1.500276 2.533991 2.918332 0.000000 3.145905 5.866104 4.691357 6.345695 2.408669 1.444731 8.239692 6.880414 9.688159 2.658695 3.966008 3.083516 4.389046 3.801030 4.383976 4.527620 5.485761 1.525117 5.582717 6.009208 7.390571 6.609095 0.000000 8.970027 6.644896 5.192721 4.274330 8.158047 8.726393 2.413308 3.680525 2.482992 7.620972 7.568887 6.703451 6.327783 5.221904 5.003405 4.365029 3.826597 7.772169 2.947203 2.549073 1.493781 2.552093 7.961013 0.000000 8.728042 7.204395 4.345264 5.117295 8.245958 8.464920 3.622855 2.400816 3.758151 7.491139 7.697799 6.376051 6.656941 5.020237 5.195587 3.866746 4.315451 7.668294 2.559130 2.906871 2.508163 1.502849 7.635990 1.425437 0.000000 10.298139 7.684111 6.569601 5.145353 9.230222 9.759455 2.985573 4.851133 1.403549 8.913808 8.804446 8.073616 7.477900 6.586794 6.256257 5.771173 4.986695 8.955242 4.363412 3.853039 2.566648 3.847895 9.123761 1.429539 2.456560 0.000000 9.858345 8.608791 5.183382 6.486420 9.384494 9.301648 4.825698 2.814919 4.237161 8.677383 9.005426 7.508530 8.010830 6.248414 6.543630 4.994928 5.710915 8.771818 3.827024 4.312469 3.817448 2.499939 8.556333 2.470269 1.414822 2.839046 0.000000 11.254313 9.005599 7.134485 6.499976 10.237905 10.465315 4.369396 5.054574 2.409524 9.913634 9.953700 8.977884 8.691543 7.548957 7.400112 6.564401 6.222206 9.894425 5.194471 4.987598 3.849912 4.320530 9.881273 2.461623 2.818655 1.415656 2.442490 0.000000 11.063129 9.417040 6.547272 7.076889 10.316645 10.266873 5.124642 4.220974 3.713212 9.815590 10.048620 8.736603 8.930669 7.410427 7.528589 6.245439 6.530031 9.821107 4.985246 5.176622 4.339290 3.801367 9.635239 2.848041 2.443822 2.457975 1.408795 1.412269 0.000000 11.558620 7.980223 8.420826 5.471662 10.379212 11.392728 3.034081 6.922843 1.479929 10.139973 9.672329 9.479685 8.224801 7.956113 7.272923 7.418846 5.851474 10.294545 6.045244 5.104691 3.611870 5.860599 10.754863 3.381233 4.659616 2.458974 5.150321 3.311770 4.599120 0.000000 2.783100 2.788389 6.225060 4.925513 2.616698 5.087483 7.465748 8.342186 9.774949 2.187650 1.104262 3.488123 2.158778 3.963841 3.485825 5.390058 4.681048 2.774637 6.240377 5.939598 7.222553 7.716462 4.278552 8.438321 8.649787 9.609860 9.960823 10.790265 10.953740 10.363957 0.000000 2.694032 2.667410 5.266957 4.724740 3.891156 5.944639 6.875577 7.375038 9.426828 2.148999 1.108093 2.714457 2.183143 3.172210 2.951463 4.509770 4.200151 3.492505 5.428803 5.291135 6.613620 6.862984 4.787981 7.836772 7.931247 9.117019 9.252361 10.275730 10.340236 9.894961 1.798450 0.000000 2.463379 4.544011 3.166934 5.526122 4.540508 5.453347 7.016178 5.623578 9.293688 2.134119 2.815656 1.108685 3.524228 2.181673 3.149734 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                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H18O9</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="-5.462955"
                                 y3="-0.489401"
                                 z3="-0.978277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.225304"
                                 y3="3.283904"
                                 z3="-0.835973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.823073"
                                 y3="-2.638094"
                                 z3="-1.38218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.161755"
                                 y3="2.686512"
                                 z3="0.11505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.49662"
                                 y3="0.763424"
                                 z3="1.884848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.636464"
                                 y3="-1.656932"
                                 z3="3.068007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.754178"
                                 y3="2.140893"
                                 z3="-0.556896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.792745"
                                 y3="-3.01718"
                                 z3="-1.344939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.915726"
                                 y3="1.560555"
                                 z3="1.271239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.17208"
                                 y3="-0.005404"
                                 z3="-0.427124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.925521"
                                 y3="1.469511"
                                 z3="-0.783421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.109677"
                                 y3="-0.893819"
                                 z3="-1.097492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.558283"
                                 y3="1.941339"
                                 z3="-0.263419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.686568"
                                 y3="-0.39782"
                                 z3="-0.866822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.428764"
                                 y3="0.94466"
                                 z3="-0.510155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.598403"
                                 y3="-1.309723"
                                 z3="-1.008294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.08475"
                                 y3="1.386125"
                                 z3="-0.291652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.281952"
                                 y3="-0.210117"
                                 z3="1.108104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.742747"
                                 y3="-0.895604"
                                 z3="-0.756838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.999788"
                                 y3="0.474207"
                                 z3="-0.417403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.419525"
                                 y3="0.951632"
                                 z3="-0.276472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.885707"
                                 y3="-1.865324"
                                 z3="-0.820953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.225683"
                                 y3="-1.621462"
                                 z3="1.68336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.427832"
                                 y3="-0.070702"
                                 z3="0.135271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.176776"
                                 y3="-1.437605"
                                 z3="-0.181616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.654587"
                                 y3="0.269944"
                                 z3="0.785357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.14198"
                                 y3="-2.435102"
                                 z3="0.092435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.598099"
                                 y3="-0.74264"
                                 z3="1.082912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.350661"
                                 y3="-2.086683"
                                 z3="0.726783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.624249"
                                 y3="2.489873"
                                 z3="0.363189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.708552"
                                 y3="2.11391"
                                 z3="-0.34638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.96623"
                                 y3="1.557895"
                                 z3="-1.887233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.353163"
                                 y3="-0.908017"
                                 z3="-2.179017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.249743"
                                 y3="-1.932248"
                                 z3="-0.736133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.629603"
                                 y3="2.166356"
                                 z3="0.815606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.191181"
                                 y3="0.121636"
                                 z3="-0.69073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.196312"
                                 y3="3.222798"
                                 z3="-1.825994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.179967"
                                 y3="-1.992525"
                                 z3="1.583757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.880475"
                                 y3="-2.289415"
                                 z3="1.091255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.783381"
                                 y3="-2.803679"
                                 z3="-1.561369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.633583"
                                 y3="3.263707"
                                 z3="-0.121958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.9163"
                                 y3="-3.466535"
                                 z3="-0.193589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.511836"
                                 y3="-0.454705"
                                 z3="1.613242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.668096"
                                 y3="-0.715924"
                                 z3="3.399046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.09398"
                                 y3="-2.857157"
                                 z3="0.957473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.582965"
                                 y3="2.047421"
                                 z3="0.026596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.816894"
                                 y3="3.388557"
                                 z3="0.968182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.976793"
                                 y3="2.736767"
                                 z3="-0.49427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a36" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a37" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a41" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a43" order="S"/>
                           <bond atomRefs2="a29 a45" order="S"/>
                           <bond atomRefs2="a30 a46" order="S"/>
                           <bond atomRefs2="a30 a48" order="S"/>
                           <bond atomRefs2="a30 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 18 O 9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">396.2192999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H18O9/c1-30-11-4-2-3-8-14(11)20(28)16-15(17(8)25)18(26)9-5-21(29,12(24)7-22)6-10(23)13(9)19(16)27/h2-4,10,22-23,26-27,29H,5-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,29,27,28,12,11,23,25,14,13,26,18,15,24,19,20,22,16,17,21,10,6,2,5,8,3,4,7,1,9/CRV:2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,28.1/rA:48OOOOO1OO1O1OCCCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s10;s10;s2s11;s12;s13s14;s3s14;s4s15;s5s10;s16;s17s19;s7s20;s8s19;s6s18;s21;s22s24;s9s24;s25;s26;s27s28;s9;s11;s11;s12;s12;s13;s1;s2;s23;s23;s3;s4;s27;s28;s6;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2831516 0.0884328 0.0779314</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= 23436 NPrTT= 121962 LenC2= 18840 LenP2D= 57763.</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= 336 RedAO= T EigKep= 1.11D-04 NBF= 336</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336</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= 317 317 317 318 318 MxSgAt= 48 MxSgA2= 48.</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">-1485.67419061845</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1485.59715483045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.077035787997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1483.15795083543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.439203995027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1485.86175614637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.703805310943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1486.12795627106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.266200124688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1486.18223229147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054276020413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1486.19394548210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011713190632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1486.19689653614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002951054036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1486.19715100372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000254467578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1486.19721186277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060859054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1486.19723529628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023433510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1486.19725930847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024012194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1486.19727434914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015040665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1486.19728133448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006985343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1486.19728649330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005158814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1486.19729079531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004302015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1486.19727993658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010858732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1486.19729532991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015393332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1486.19729396318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001366732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1486.19729546076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001497578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1486.19729547047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1486.19729547249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1486.19729547254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1486.19729547260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1486.19729547269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000087</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">-1486.19729547</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">25</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.479461065774e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.365792820882e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.455783642404e+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=      361918 IEndB=      361918 NGot=   939524096 MDV=   939292051</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939292051 LenY=   939178714</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=    48.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     49 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=111111111111111111111111111111111111111111111111</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= 939523276 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= 680000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 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 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 0 Test12= 2.46D-14 1.00D-09 XBig12= 1.07D+03 2.25D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 144 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 1 Test12= 2.46D-14 1.00D-09 XBig12= 3.84D+02 3.20D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 2 Test12= 2.46D-14 1.00D-09 XBig12= 1.23D+00 7.16D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 3 Test12= 2.46D-14 1.00D-09 XBig12= 1.30D-03 2.04D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 4 Test12= 2.46D-14 1.00D-09 XBig12= 2.66D-07 2.50D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">21 vectors produced by pass 5 Test12= 2.46D-14 1.00D-09 XBig12= 3.25D-11 3.17D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.46D-14 1.00D-09 XBig12= 1.03D-14 7.25D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 723 with 147 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 280.17 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">389.026 -12.301 284.844 35.743 13.080 166.639</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">653.863 -8.819 697.301 87.809 82.515 312.538</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">PT10563.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Jun  7 21:08:20 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="108">-18.81527 -18.81497 -18.81302 -18.81249 -18.78553 -18.77610 -18.77297 -18.75413 -18.75364 -10.03300 -10.01953 -10.00039 -9.99643 -9.99597 -9.99514 -9.99061 -9.97995 -9.97539 -9.95863 -9.95617 -9.95020 -9.94436 -9.94424 -9.93972 -9.93156 -9.93151 -9.93100 -9.92402 -9.92025 -9.91659 -1.01322 -0.99710 -0.98959 -0.97988 -0.96605 -0.95508 -0.94853 -0.94618 -0.94397 -0.82350 -0.79850 -0.78298 -0.73780 -0.73361 -0.70545 -0.69844 -0.69393 -0.68244 -0.63692 -0.62982 -0.62143 -0.60211 -0.59423 -0.57544 -0.56048 -0.54087 -0.53960 -0.51393 -0.50877 -0.50760 -0.48811 -0.47811 -0.47252 -0.46554 -0.46286 -0.44896 -0.44322 -0.44218 -0.43653 -0.42907 -0.42429 -0.41810 -0.41148 -0.40511 -0.40198 -0.39767 -0.39029 -0.38611 -0.38066 -0.37763 -0.36812 -0.36362 -0.36116 -0.35875 -0.35471 -0.35199 -0.35005 -0.33914 -0.33574 -0.33106 -0.32827 -0.32308 -0.31710 -0.30879 -0.30635 -0.29082 -0.28930 -0.27793 -0.26866 -0.25207 -0.25036 -0.24242 -0.23830 -0.22519 -0.21794 -0.20505 -0.20181 -0.19455</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="228">-0.12940 -0.12086 -0.08672 -0.06490 -0.04284 -0.01160 -0.00457 0.00324 0.00459 0.01653 0.02943 0.04041 0.05212 0.05936 0.07162 0.08043 0.08254 0.09447 0.09652 0.10192 0.10798 0.11476 0.11979 0.12277 0.12495 0.13093 0.13755 0.13892 0.14670 0.14826 0.15965 0.16675 0.16742 0.17214 0.17306 0.17980 0.18204 0.18456 0.18653 0.19133 0.19702 0.20353 0.20941 0.21567 0.21761 0.22474 0.23229 0.23421 0.23559 0.24455 0.25226 0.25297 0.25693 0.26213 0.27129 0.27613 0.27873 0.28300 0.28986 0.29791 0.29847 0.30916 0.31043 0.31277 0.32446 0.32569 0.33178 0.33781 0.34206 0.34680 0.35473 0.35624 0.36004 0.36427 0.36762 0.37150 0.37608 0.37787 0.38285 0.38517 0.39176 0.39416 0.39708 0.40316 0.40769 0.41092 0.41592 0.42083 0.43203 0.43774 0.44750 0.45573 0.46394 0.47160 0.47767 0.48616 0.49152 0.49449 0.50013 0.50281 0.51138 0.51957 0.52736 0.53364 0.53964 0.54220 0.55346 0.56595 0.57559 0.57967 0.58162 0.58751 0.59395 0.60244 0.60761 0.62831 0.64692 0.65637 0.66129 0.67429 0.67861 0.69823 0.70319 0.72143 0.72355 0.73170 0.74523 0.75418 0.77494 0.78679 0.79962 0.80309 0.80796 0.81390 0.82462 0.82957 0.83466 0.84388 0.85081 0.85801 0.87263 0.87759 0.89223 0.89641 0.89879 0.90237 0.91119 0.91790 0.92154 0.92971 0.94495 0.95093 0.95854 0.96090 0.97271 0.98894 0.99344 1.00712 1.01801 1.02862 1.03236 1.05096 1.05394 1.07531 1.08382 1.09426 1.10373 1.11023 1.12679 1.13206 1.14165 1.14553 1.15231 1.16184 1.17707 1.18992 1.19257 1.19976 1.21359 1.22171 1.22545 1.25179 1.26482 1.27444 1.27507 1.28362 1.43008 1.43222 1.44531 1.62823 1.64818 1.65879 1.67049 1.71738 1.72263 1.76273 1.76305 1.79451 22.23864 22.39673 22.42562 22.51577 22.53156 22.53656 22.55450 22.56331 22.57462 22.57812 22.60193 22.62599 22.63737 22.64650 22.66736 22.68224 22.70932 22.72648 22.73829 22.78316 22.81187 41.45713 41.48018 41.49803 41.50424 41.51320 41.53705 41.54730 41.56503 41.57701</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="48">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="48">O O O O O O O O O C C C C 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 H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="48">-0.432288 -0.463310 -0.352201 -0.368919 -0.219414 -0.437818 -0.162783 -0.163515 -0.287478 0.169912 -0.551843 -0.650186 -0.228491 0.199870 0.073709 -0.122016 -0.079183 0.116278 0.204905 0.188039 -0.146749 -0.197537 -0.372485 0.119396 0.297001 0.210325 -0.419069 -0.352374 -0.203291 -0.515356 0.249858 0.235021 0.287231 0.227290 0.318950 0.358605 0.356026 0.237613 0.259462 0.363701 0.401422 0.290549 0.254780 0.366520 0.238165 0.203524 0.230994 0.267161</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O O O O O O O O C C C C 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="30">-0.073683 -0.107285 0.011500 0.032503 -0.219414 -0.071298 -0.162783 -0.163515 -0.287478 0.169912 -0.066964 -0.135666 0.090460 0.199870 0.073709 -0.122016 -0.079183 0.116278 0.204905 0.188039 -0.146749 -0.197537 0.124590 0.119396 0.297001 0.210325 -0.128521 -0.097594 0.034874 0.186324</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.47874203e+00 4.24525611e-01 -1.23222703e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.89025817e+02 -1.23010318e+01 2.84844088e+02 3.57427230e+01 1.30801695e+01 1.66638689e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.2794 0.0004 0.0005 0.0006 2.1405 8.6333 18.0587 25.6783 34.3971</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="138">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="138">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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                        z3="-1.064762"/>
                  <atom elementType="C"
                        id="a29"
                        x3="5.214562"
                        y3="1.914599"
                        z3="-0.786702"/>
                  <atom elementType="C"
                        id="a30"
                        x3="5.415355"
                        y3="-2.636906"
                        z3="-0.157899"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.906597"
                        y3="-2.049794"
                        z3="0.566131"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.14826"
                        y3="-1.417317"
                        z3="2.069235"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.493839"
                        y3="1.050949"
                        z3="2.214521"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.380405"
                        y3="1.987568"
                        z3="0.714009"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.834135"
                        y3="-2.20412"
                        z3="-0.598376"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.355033"
                        y3="-0.016653"
                        z3="0.799132"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.405952"
                        y3="-3.111941"
                        z3="2.09873"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.320316"
                        y3="1.911484"
                        z3="-1.605687"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.01349"
                        y3="2.264573"
                        z3="-1.125149"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.89629"
                        y3="2.881261"
                        z3="1.481694"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.851939"
                        y3="-3.277799"
                        z3="0.394303"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.807073"
                        y3="3.36919"
                        z3="0.056868"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.344959"
                        y3="0.214828"
                        z3="-1.580723"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.837331"
                        y3="0.556068"
                        z3="-3.338033"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.969245"
                        y3="2.65796"
                        z3="-1.064623"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.382676"
                        y3="-2.191485"
                        z3="0.148836"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.590579"
                        y3="-3.572354"
                        z3="-0.710163"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.767916"
                        y3="-2.822729"
                        z3="0.714846"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a36" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a37" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a40" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a41" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a44" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a48" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">396.2192999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H18O9/c1-30-11-4-2-3-8-14(11)20(28)16-15(17(8)25)18(26)9-5-21(29,12(24)7-22)6-10(23)13(9)19(16)27/h2-4,10,22-23,26-27,29H,5-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,29,27,28,12,11,23,25,14,13,26,18,15,24,19,20,22,16,17,21,10,6,2,5,8,3,4,7,1,9/CRV:2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,28.1/rA:48OOOOO1OO1O1OCCCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s10;s10;s2s11;s12;s13s14;s3s14;s4s15;s5s10;s16;s17s19;s7s20;s8s19;s6s18;s21;s22s24;s9s24;s25;s26;s27s28;s9;s11;s11;s12;s12;s13;s1;s2;s23;s23;s3;s4;s27;s28;s6;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
