<?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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000276856</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Mar-2018</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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">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="-0.74153"
                        y3="0.33156"
                        z3="1.58906"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.4736"
                        y3="-0.62622"
                        z3="1.23049"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.31551"
                        y3="1.44466"
                        z3="-2.67023"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.15629"
                        y3="-1.94035"
                        z3="-3.03437"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.78614"
                        y3="0.16971"
                        z3="-1.89299"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.91798"
                        y3="-4.35835"
                        z3="-1.64683"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.65133"
                        y3="5.24225"
                        z3="1.76601"/>
                  <atom elementType="N"
                        id="a8"
                        x3="5.1628"
                        y3="3.05625"
                        z3="1.46193"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.08421"
                        y3="0.29131"
                        z3="-1.23097"/>
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                        id="a10"
                        x3="-1.43981"
                        y3="0.57954"
                        z3="-0.62694"/>
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                        id="a11"
                        x3="0.3651"
                        y3="-1.10488"
                        z3="-0.86592"/>
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                        id="a12"
                        x3="0.97332"
                        y3="1.34771"
                        z3="-0.96537"/>
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                        x3="-1.75385"
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                        z3="0.69125"/>
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                        y3="-1.46387"
                        z3="0.24786"/>
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                        x3="-2.50731"
                        y3="0.92644"
                        z3="-1.60295"/>
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                        x3="0.02735"
                        y3="-2.14174"
                        z3="-1.86083"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.11318"
                        y3="0.80228"
                        z3="1.22316"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.50369"
                        y3="-2.85213"
                        z3="0.52245"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.25387"
                        y3="1.15576"
                        z3="-1.51623"/>
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                        x3="0.71387"
                        y3="2.5204"
                        z3="-0.2450"/>
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                        id="a21"
                        x3="-4.19702"
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                        z3="0.32223"/>
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                        x3="0.95344"
                        y3="-3.9003"
                        z3="-0.24491"/>
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                        x3="-3.95229"
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                        z3="-1.13533"/>
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                        x3="-0.06974"
                        y3="-3.58515"
                        z3="-1.28699"/>
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                        x3="2.99567"
                        y3="3.2712"
                        z3="-0.59367"/>
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                        id="a26"
                        x3="3.25749"
                        y3="2.1047"
                        z3="-1.33025"/>
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                        id="a27"
                        x3="1.71802"
                        y3="3.4739"
                        z3="-0.05554"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.34736"
                        y3="1.01438"
                        z3="2.58678"/>
                  <atom elementType="C"
                        id="a29"
                        x3="2.44408"
                        y3="-3.13816"
                        z3="1.51706"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-5.4976"
                        y3="1.02923"
                        z3="0.78866"/>
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                        id="a31"
                        x3="1.34282"
                        y3="-5.22023"
                        z3="-0.0101"/>
                  <atom elementType="C"
                        id="a32"
                        x3="4.07015"
                        y3="4.29583"
                        z3="-0.38046"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-4.64981"
                        y3="1.23849"
                        z3="3.04848"/>
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                        id="a34"
                        x3="2.84019"
                        y3="-4.46367"
                        z3="1.73986"/>
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                        id="a35"
                        x3="-5.72269"
                        y3="1.24447"
                        z3="2.15383"/>
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                        id="a36"
                        x3="2.29399"
                        y3="-5.50005"
                        z3="0.98064"/>
                  <atom elementType="C"
                        id="a37"
                        x3="4.62246"
                        y3="4.26943"
                        z3="1.0339"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.22359"
                        y3="0.30563"
                        z3="-2.36687"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.46011"
                        y3="0.25765"
                        z3="-2.10179"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.27795"
                        y3="2.70945"
                        z3="0.16474"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.23963"
                        y3="1.94354"
                        z3="-1.7719"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.50212"
                        y3="4.38198"
                        z3="0.50842"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.51617"
                        y3="1.01163"
                        z3="3.29423"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.86287"
                        y3="-2.3257"
                        z3="2.11586"/>
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                        id="a45"
                        x3="-6.33224"
                        y3="1.02086"
                        z3="0.07991"/>
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                        id="a46"
                        x3="0.89916"
                        y3="-6.02739"
                        z3="-0.59995"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.90207"
                        y3="4.17898"
                        z3="-1.1078"/>
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                        id="a48"
                        x3="3.67219"
                        y3="5.31996"
                        z3="-0.57869"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.0651"
                        y3="0.20997"
                        z3="2.52199"/>
                  <atom elementType="H"
                        id="a50"
                        x3="1.13654"
                        y3="0.32322"
                        z3="1.1009"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.82502"
                        y3="1.40821"
                        z3="4.1123"/>
                  <atom elementType="H"
                        id="a52"
                        x3="3.57799"
                        y3="-4.68317"
                        z3="2.51265"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-6.73771"
                        y3="1.41489"
                        z3="2.51632"/>
                  <atom elementType="H"
                        id="a54"
                        x3="2.60294"
                        y3="-6.53085"
                        z3="1.15777"/>
                  <atom elementType="H"
                        id="a55"
                        x3="5.05079"
                        y3="2.20116"
                        z3="0.94705"/>
                  <atom elementType="H"
                        id="a56"
                        x3="5.50194"
                        y3="2.96932"
                        z3="2.40785"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a49" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a50" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a8 a37" order="S"/>
                  <bond atomRefs2="a8 a56" order="S"/>
                  <bond atomRefs2="a8 a55" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a25 a32" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a28 a33" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a29 a34" order="S"/>
                  <bond atomRefs2="a29 a44" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a45" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a46" order="S"/>
                  <bond atomRefs2="a32 a37" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a32 a47" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a51" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a52" order="S"/>
                  <bond atomRefs2="a35 a53" order="S"/>
                  <bond atomRefs2="a36 a54" order="S"/>
               </bondArray>
               <formula concise="C29H19NO7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">474.3127999999996</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/C29H19NO7/c30-20(31)13-14-9-11-15(12-10-14)21(22-24(32)16-5-1-3-7-18(16)26(34)28(22)36)23-25(33)17-6-2-4-8-19(17)27(35)29(23)37/h1-12,21,32-33H,13,30H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,34,35,36,28,29,30,31,26,27,19,20,32,25,12,17,18,21,22,37,9,10,11,13,14,23,24,15,16,8,7,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)(18,19)(22,23)(24,25)(26,27)(28,29)(32,33)(34,35)(36,37)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,31.1,34.1,35.1,36.1,37.1/rA:56OOO1O1O1O1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s1s10;s2s11;s3s10;s4s11;s13;s14;s12;s12;s17;s18;s5s15s21;s6s16s22;;s19s25;s20s25;s17;s18;s21;s22;s25;s28;s29;s30s33;s31s34;s7s8s32;s9;s19;s20;s26;s27;s28;s29;s30;s31;s32;s32;s1;s2;s33;s34;s35;s36;s8;s8;/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-2311.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=000276856.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000276856</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">0 0 0 0 0 0 0 2 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 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">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 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="60">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 R52 R53 R54 R55 R56 R57 R58 R59 R60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 1 2 2 3 4 5 6 7 8 8 8 9 9 9 9 10 10 11 11 12 12 13 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 25 25 25 26 27 28 28 29 29 30 30 31 31 32 32 32 33 33 34 34 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">13 49 14 50 15 16 23 24 37 37 55 56 10 11 12 38 13 15 14 16 19 20 17 18 23 24 21 28 22 29 26 39 27 40 23 30 24 31 26 27 32 41 42 33 43 34 44 35 45 36 46 37 47 48 35 51 36 52 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">1.3721 0.9949 1.3558 1.0158 1.2018 1.2048 1.2015 1.2028 1.2179 1.3953 1.0044 1.0086 1.5118 1.5114 1.5182 1.1445 1.3552 1.4874 1.361 1.4761 1.4072 1.4005 1.4798 1.483 1.5562 1.5563 1.4095 1.3997 1.4108 1.3984 1.3937 1.0918 1.3976 1.0897 1.496 1.3977 1.494 1.396 1.4042 1.4011 1.4999 1.0889 1.0905 1.3999 1.0915 1.4012 1.0927 1.4002 1.095 1.4016 1.0937 1.5186 1.1112 1.1165 1.397 1.0914 1.396 1.0907 1.0912 1.0906</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="98">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 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">13 14 37 37 55 10 10 10 11 11 12 9 9 13 9 9 14 9 9 19 1 1 10 2 2 11 3 3 10 4 4 11 13 13 21 14 14 22 12 12 26 12 12 27 17 17 23 18 18 24 5 5 15 6 6 16 26 26 27 19 19 25 20 20 25 17 17 33 18 18 34 21 21 35 22 22 36 25 25 25 37 37 47 28 28 35 29 29 36 30 30 33 31 31 34 7 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">1 2 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">49 50 55 56 56 11 12 38 12 38 38 13 15 15 14 16 16 19 20 20 10 17 17 11 18 18 10 23 23 11 24 24 21 28 28 22 29 29 26 39 39 27 40 40 23 30 30 24 31 31 15 21 21 16 22 22 27 32 32 25 41 41 25 42 42 33 43 43 34 44 44 35 45 45 36 46 46 37 47 48 47 48 48 35 51 51 36 52 52 33 53 53 34 54 54 8 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="98">113.1979 112.5699 122.6678 119.526 116.4154 110.2533 114.9631 106.5564 113.169 106.7061 104.4626 126.4092 115.2024 118.3865 126.3768 114.7113 118.8893 118.0663 122.928 118.9572 117.9025 118.0194 124.0581 125.8644 110.6671 123.4461 124.6616 120.5992 114.7319 125.0286 120.3097 114.6588 118.5873 121.9208 119.4918 118.5634 121.6216 119.8148 120.6778 119.6084 119.7121 120.5228 120.4847 118.9873 119.6829 120.263 120.0469 119.3255 120.1453 120.5151 122.0504 123.6832 114.2655 121.9961 123.7802 114.2107 119.4509 120.5618 119.9873 120.0897 119.6457 120.2578 120.2911 119.7326 119.975 120.0796 120.2402 119.6792 119.7812 119.6972 120.5215 119.8759 119.4802 120.6437 119.7962 119.5971 120.6063 112.3985 111.8034 110.2451 109.6038 108.1165 104.3057 120.2659 119.7163 120.0178 120.3436 119.6184 120.0379 120.0175 119.8282 120.1542 120.1138 119.7188 120.167 120.0615 123.684 116.209</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="150">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 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="150">49 49 50 50 55 55 56 56 11 11 12 12 38 38 10 10 12 12 38 38 10 10 11 11 38 38 9 9 15 15 9 9 13 13 9 9 16 16 9 9 14 14 9 9 20 20 9 9 19 19 1 1 10 10 2 2 11 11 3 3 10 10 4 4 11 11 13 13 28 28 13 13 21 21 14 14 29 29 14 14 22 22 12 12 39 39 12 12 40 40 17 17 30 30 17 17 23 23 18 18 31 31 18 18 24 24 27 27 32 32 26 26 32 32 26 26 26 27 27 27 17 17 43 43 18 18 44 44 21 21 45 45 22 22 46 46 25 25 47 47 48 48 28 28 51 51 29 29 52 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="150">1 1 2 2 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 25 25 25 25 25 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 32 32 33 33 33 33 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="150">13 13 14 14 37 37 37 37 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 23 23 23 23 24 24 24 24 21 21 21 21 28 28 28 28 22 22 22 22 29 29 29 29 26 26 26 26 27 27 27 27 23 23 23 23 30 30 30 30 24 24 24 24 31 31 31 31 26 26 26 26 27 27 27 27 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 37 37 35 35 35 35 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="150">10 17 11 18 7 32 7 32 13 15 13 15 13 15 14 16 14 16 14 16 19 20 19 20 19 20 1 17 1 17 3 23 3 23 2 18 2 18 4 24 4 24 26 39 26 39 27 40 27 40 21 28 21 28 22 29 22 29 5 21 5 21 6 22 6 22 23 30 23 30 33 43 33 43 24 31 24 31 34 44 34 44 25 41 25 41 25 42 25 42 5 15 5 15 35 45 35 45 6 16 6 16 36 46 36 46 19 41 19 41 20 42 20 42 37 47 48 37 47 48 35 51 35 51 36 52 36 52 33 53 33 53 34 54 34 54 7 8 7 8 7 8 30 53 30 53 31 54 31 54</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="150">-172.2793 9.2823 5.2155 -176.4657 171.4386 -10.9235 5.3894 -176.9727 59.3135 -121.2088 -70.059 109.4187 174.7402 -5.7822 -88.1723 93.5873 42.1603 -136.0801 156.4953 -21.745 -178.9807 -1.5418 53.0988 -129.4623 -62.5779 114.861 3.9942 -177.6698 -175.4686 2.8674 -27.8762 153.1062 151.646 -27.3716 -0.0133 -178.1281 178.1609 0.0461 24.8636 -155.7631 -153.5183 25.8549 178.6475 -0.8702 1.1043 -178.4135 -178.5651 0.5993 -1.1479 178.0164 -169.7074 10.2848 11.9585 -168.0493 167.88 -12.0191 -13.7528 166.3481 38.6779 -141.6588 -142.2608 37.4025 -40.2454 141.0219 140.349 -38.3836 0.2246 179.2471 -179.7678 -0.7453 -179.8919 0.4564 0.1002 -179.5514 -1.0606 -179.703 178.8404 0.1979 -179.7136 0.4027 0.3886 -179.4951 -0.3713 -179.4275 179.146 0.0898 0.4633 -179.9367 -178.7134 0.8865 155.5472 -24.1098 -23.4775 156.8655 0.9349 -178.8719 179.9539 0.1471 -152.5447 26.1622 26.0926 -155.2005 -0.7232 179.0693 -179.3493 0.4432 -0.3289 178.7215 179.6553 -1.2943 0.2843 -179.3147 -179.6999 0.7011 -105.484 18.2766 133.8205 74.5001 -161.7393 -46.1954 0.3535 -179.6919 -179.9929 -0.0383 -0.4503 179.6644 179.4325 -0.4529 -0.4785 179.6307 179.3261 -0.5647 0.6634 -179.5296 -179.1269 0.68 -124.5912 57.8657 110.4325 -67.1105 -2.678 179.779 -0.1656 179.7249 179.88 -0.2296 -0.0764 -179.8825 179.8084 0.0024</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="150">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">318</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">336</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">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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= 33930 NPrTT= 177549 LenC2= 26845 LenP2D= 80283.</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= 408 RedAO= T EigKep= 2.44D-04 NBF= 408</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408</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 318</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=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="308">2.64149 1.86864 2.61172 1.88830 2.39178 2.40222 2.38078 2.38379 2.38992 2.61158 1.92642 1.92690 2.88790 2.90554 2.90831 2.09866 2.61130 2.78965 2.63038 2.77696 2.68625 2.68124 2.79657 2.79228 2.93217 2.93577 2.69837 2.68059 2.69424 2.67732 2.66096 2.07196 2.67265 2.06881 2.82336 2.67125 2.81647 2.67412 2.68764 2.67752 2.86560 2.07278 2.07220 2.66904 2.07528 2.66889 2.06473 2.66495 2.06905 2.66527 2.06898 2.93040 2.09053 2.08668 2.67176 2.06884 2.67539 2.06983 2.06803 2.06895 1.97391 1.93374 2.12853 2.06388 2.09077 1.97194 2.00237 1.79256 2.00047 1.82567 1.84227 2.17148 2.02607 2.08563 2.19964 2.00062 2.08286 2.06623 2.15678 2.05984 2.03364 2.08074 2.16857 2.16179 1.96435 2.15699 2.13179 2.08126 2.07012 2.12713 2.07616 2.07989 2.07940 2.13484 2.06893 2.09457 2.10713 2.08148 2.11212 2.07945 2.09156 2.10892 2.09080 2.08327 2.10331 2.10001 2.07974 2.09702 2.09646 2.08968 2.09817 2.13062 2.05438 2.09337 2.13652 2.05330 2.05727 2.11278 2.11303 2.11319 2.08615 2.08373 2.11469 2.08483 2.08363 2.10856 2.12656 2.04805 2.09839 2.07680 2.10800 2.10451 2.05716 2.12151 2.10025 2.06100 2.12194 2.03457 1.93709 1.94234 1.84353 1.84179 1.85247 2.09933 2.08795 2.09590 2.10209 2.08839 2.09270 2.08485 2.10089 2.09744 2.08769 2.09803 2.09746 2.13816 2.11012 2.03480 -2.94826 0.21587 0.03468 -3.09688 3.13559 -0.02080 -0.00702 3.11978 0.86729 -2.27899 -1.46984 1.66706 2.82396 -0.32232 -1.84719 1.28248 0.49085 -2.66267 2.49972 -0.65380 -2.74738 0.36610 1.21192 -1.95779 -0.78728 2.32620 0.09908 -3.06630 -3.03767 0.08013 -0.11361 3.03421 3.02354 -0.11183 0.06121 -3.09151 -3.06795 0.06252 -0.05777 3.08876 3.07277 -0.06389 3.13624 0.00610 0.02119 -3.10895 -3.13696 -0.01617 -0.02338 3.09740 3.11406 -0.03162 -0.00315 3.13436 3.10440 -0.03467 -0.02719 3.11693 0.07327 -3.06369 -3.07436 0.07186 0.03755 -3.10411 -3.10883 0.03270 -0.03765 3.12100 3.10787 -0.01666 -3.11739 0.02874 0.02015 -3.11692 -0.00586 -3.14075 3.13325 -0.00165 -3.14051 0.00072 0.00359 -3.13836 -0.00104 -3.12635 3.12903 0.00371 0.00554 3.13894 -3.11533 0.01806 -3.13468 0.00219 -0.00995 3.12692 0.00233 3.14121 -3.12242 0.01646 -3.13999 0.00168 -0.00506 3.13660 -0.00150 3.13935 -3.13642 0.00443 -0.01698 3.10836 3.10891 -0.04894 0.01474 -3.11866 -3.11114 0.03864 -1.49782 0.61333 2.67227 1.62756 -2.54446 -0.48553 -0.00930 3.13607 3.12796 -0.00985 -0.00242 3.13898 3.13954 -0.00224 0.00883 -3.13769 -3.12994 0.00671 0.00270 -3.13931 -3.13812 0.00306 -2.98319 0.17294 1.13996 -1.98709 -0.81769 2.33844 -0.00541 3.14110 3.13239 -0.00428 -0.00075 3.14126 3.14104 -0.00014</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000061 0.000012 0.008005 0.001483</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">-2.165221e-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="60">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 R52 R53 R54 R55 R56 R57 R58 R59 R60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 1 2 2 3 4 5 6 7 8 8 8 9 9 9 9 10 10 11 11 12 12 13 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 25 25 25 26 27 28 28 29 29 30 30 31 31 32 32 32 33 33 34 34 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">13 49 14 50 15 16 23 24 37 37 55 56 10 11 12 38 13 15 14 16 19 20 17 18 23 24 21 28 22 29 26 39 27 40 23 30 24 31 26 27 32 41 42 33 43 34 44 35 45 36 46 37 47 48 35 51 36 52 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">1.3978 0.9888 1.3821 0.9992 1.2657 1.2712 1.2598 1.2614 1.2647 1.382 1.0194 1.0197 1.5283 1.5376 1.5389 1.1106 1.3818 1.4762 1.392 1.4695 1.4215 1.4189 1.4799 1.4776 1.5516 1.5536 1.4279 1.4185 1.4257 1.4168 1.4081 1.0964 1.4143 1.0948 1.4941 1.4136 1.4904 1.4151 1.4222 1.4169 1.5164 1.0969 1.0966 1.4124 1.0982 1.4123 1.0926 1.4102 1.0949 1.4104 1.0949 1.5507 1.1063 1.1042 1.4138 1.0948 1.4158 1.0953 1.0944 1.0948</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="98">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 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">13 14 37 37 55 10 10 10 11 11 12 9 9 13 9 9 14 9 9 19 1 1 10 2 2 11 3 3 10 4 4 11 13 13 21 14 14 22 12 12 26 12 12 27 17 17 23 18 18 24 5 5 15 6 6 16 26 26 27 19 19 25 20 20 25 17 17 33 18 18 34 21 21 35 22 22 36 25 25 25 37 37 47 28 28 35 29 29 36 30 30 33 31 31 34 7 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">1 2 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">49 50 55 56 56 11 12 38 12 38 38 13 15 15 14 16 16 19 20 20 10 17 17 11 18 18 10 23 23 11 24 24 21 28 28 22 29 29 26 39 39 27 40 40 23 30 30 24 31 31 15 21 21 16 22 22 27 32 32 25 41 41 25 42 42 33 43 43 34 44 44 35 45 45 36 46 46 37 47 48 47 48 48 35 51 51 36 52 52 33 53 53 34 54 54 8 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="98">113.0969 110.807 121.9568 118.2519 119.7913 112.9723 114.7278 102.7068 114.626 104.5998 105.5608 124.4081 116.0907 119.5007 126.0346 114.6255 119.3363 118.3929 123.5691 118.0194 116.5152 119.2217 124.2496 123.8648 112.5448 123.5878 122.1453 119.2466 118.6071 121.8773 118.9519 119.1702 119.1382 122.3208 118.5406 120.0106 120.7292 119.2601 121.0158 119.1467 119.8344 120.8338 119.7968 119.3587 120.5128 120.3218 119.1583 120.1504 120.1186 119.7298 120.2177 122.0745 117.7071 119.9394 122.4161 117.6445 117.8728 121.0562 121.0647 121.0771 119.5252 119.3912 121.1617 119.4536 119.3831 120.8123 121.8443 117.343 120.2285 118.9912 120.7802 120.5797 117.8662 121.5539 120.3351 118.0857 121.5792 116.5607 110.9843 111.2871 105.6369 105.5259 106.1468 120.2824 119.631 120.0862 120.441 119.6572 119.9018 119.453 120.3727 120.1737 119.6162 120.2095 120.1743 122.5078 120.9075 116.5793</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="149">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 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="149">49 49 50 50 55 55 56 56 11 11 12 12 38 38 10 10 12 12 38 38 10 10 11 11 38 38 9 9 15 15 9 9 13 13 9 9 16 16 9 9 14 14 9 9 20 20 9 9 19 19 1 1 10 10 2 2 11 11 3 3 10 10 4 4 11 11 13 13 28 28 13 13 21 21 14 14 29 29 14 14 22 22 12 12 39 39 12 12 40 40 17 17 30 30 17 17 23 23 18 18 31 31 18 18 24 24 27 27 32 32 26 26 32 32 26 26 26 27 27 27 17 17 43 43 18 18 44 44 21 21 45 45 22 22 46 46 25 25 47 47 48 48 28 28 51 51 29 29 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="149">1 1 2 2 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 25 25 25 25 25 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 32 32 33 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="149">13 13 14 14 37 37 37 37 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 23 23 23 23 24 24 24 24 21 21 21 21 28 28 28 28 22 22 22 22 29 29 29 29 26 26 26 26 27 27 27 27 23 23 23 23 30 30 30 30 24 24 24 24 31 31 31 31 26 26 26 26 27 27 27 27 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 37 37 35 35 35 35 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="149">10 17 11 18 7 32 7 32 13 15 13 15 13 15 14 16 14 16 14 16 19 20 19 20 19 20 1 17 1 17 3 23 3 23 2 18 2 18 4 24 4 24 26 39 26 39 27 40 27 40 21 28 21 28 22 29 22 29 5 21 5 21 6 22 6 22 23 30 23 30 33 43 33 43 24 31 24 31 34 44 34 44 25 41 25 41 25 42 25 42 5 15 5 15 35 45 35 45 6 16 6 16 36 46 36 46 19 41 19 41 20 42 20 42 37 47 48 37 47 48 35 51 35 51 36 52 36 52 33 53 33 53 34 54 34 54 7 8 7 8 7 8 30 53 30 53 31 54 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="149">-168.9987 12.28 2.0076 -177.4242 179.6256 -1.2117 -0.3997 178.763 49.6959 -130.5805 -84.2119 95.5117 161.7966 -18.4798 -105.8707 73.4258 28.0856 -152.6179 143.1949 -37.5087 -157.4732 20.9266 69.387 -112.2132 -45.1626 133.2372 5.6827 -175.6673 -174.0321 4.6179 -6.5051 173.8542 173.2328 -6.4078 3.5081 -177.1219 -175.7582 3.6117 -3.2719 176.995 176.0755 -3.6576 179.7142 0.3628 1.2246 -178.1269 -179.752 -0.9517 -1.3466 177.4537 178.4024 -1.8272 -0.2134 179.557 177.8464 -2.0123 -1.5872 178.5542 4.1491 -175.5523 -176.1996 4.099 2.088 -177.9035 -178.171 1.8375 -2.1454 178.8262 178.0755 -0.9529 -178.6188 1.6338 1.1528 -178.5946 -0.3423 -179.9576 179.5185 -0.0969 -179.9279 0.0523 0.2124 -179.8074 -0.0647 -179.1286 179.2822 0.2183 0.3151 179.8506 -178.4905 1.0451 -179.5577 0.1378 -0.5181 179.1774 0.1335 179.9772 -178.908 0.9357 -179.8579 0.1334 -0.2411 179.7502 -0.0884 179.8668 -179.7054 0.2498 -0.9768 178.0884 178.1206 -2.8143 0.8526 -178.6833 -178.2446 2.2195 -85.8689 35.0943 153.0704 93.1995 -145.8373 -27.8611 -0.5328 179.6825 179.2257 -0.559 -0.1444 179.8452 179.8758 -0.1346 0.5047 -179.7734 -179.3331 0.3887 0.158 -179.8668 -179.7956 0.1795 -170.8166 10.0064 65.4261 -113.751 -46.7519 134.071 -0.3085 179.9691 179.4752 -0.2472 -0.042 179.9828 179.9684</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="149">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.741533"
                                 y3="0.331556"
                                 z3="1.589061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.473604"
                                 y3="-0.626218"
                                 z3="1.230491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.315514"
                                 y3="1.444661"
                                 z3="-2.670233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.156287"
                                 y3="-1.940353"
                                 z3="-3.034373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.786136"
                                 y3="0.169706"
                                 z3="-1.892994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.917978"
                                 y3="-4.358354"
                                 z3="-1.646829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.651328"
                                 y3="5.24225"
                                 z3="1.766011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="5.162795"
                                 y3="3.056248"
                                 z3="1.461928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.084213"
                                 y3="0.29131"
                                 z3="-1.230966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.439806"
                                 y3="0.57954"
                                 z3="-0.626936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.365098"
                                 y3="-1.104875"
                                 z3="-0.865922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.973315"
                                 y3="1.347714"
                                 z3="-0.965365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.753845"
                                 y3="0.559259"
                                 z3="0.691245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.060126"
                                 y3="-1.463867"
                                 z3="0.247862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.507311"
                                 y3="0.926436"
                                 z3="-1.602947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.027348"
                                 y3="-2.141736"
                                 z3="-1.860832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.113182"
                                 y3="0.802278"
                                 z3="1.223164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.503686"
                                 y3="-2.852131"
                                 z3="0.522454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.25387"
                                 y3="1.155763"
                                 z3="-1.51623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.713874"
                                 y3="2.520395"
                                 z3="-0.244999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.197023"
                                 y3="0.818535"
                                 z3="0.322227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.953444"
                                 y3="-3.900304"
                                 z3="-0.244906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.952285"
                                 y3="0.587171"
                                 z3="-1.13533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.069735"
                                 y3="-3.585149"
                                 z3="-1.286993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.995668"
                                 y3="3.271199"
                                 z3="-0.593668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.257489"
                                 y3="2.104701"
                                 z3="-1.330245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.718021"
                                 y3="3.473901"
                                 z3="-0.055535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.347364"
                                 y3="1.01438"
                                 z3="2.586783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="2.444081"
                                 y3="-3.138164"
                                 z3="1.51706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.497601"
                                 y3="1.029228"
                                 z3="0.788663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="1.34282"
                                 y3="-5.220229"
                                 z3="-0.010095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="4.070149"
                                 y3="4.295829"
                                 z3="-0.380455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-4.649811"
                                 y3="1.238485"
                                 z3="3.048477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="2.840191"
                                 y3="-4.463666"
                                 z3="1.739859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-5.722689"
                                 y3="1.244472"
                                 z3="2.153835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="2.293988"
                                 y3="-5.500051"
                                 z3="0.98064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="4.622457"
                                 y3="4.269431"
                                 z3="1.033904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.223585"
                                 y3="0.305632"
                                 z3="-2.366867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.460111"
                                 y3="0.257647"
                                 z3="-2.101785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.277954"
                                 y3="2.709452"
                                 z3="0.164744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.239628"
                                 y3="1.943541"
                                 z3="-1.7719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.502124"
                                 y3="4.381981"
                                 z3="0.508418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.516171"
                                 y3="1.01163"
                                 z3="3.294226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.862869"
                                 y3="-2.325695"
                                 z3="2.115863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.332238"
                                 y3="1.020861"
                                 z3="0.079913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.899161"
                                 y3="-6.027392"
                                 z3="-0.599946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.902067"
                                 y3="4.178975"
                                 z3="-1.107803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.67219"
                                 y3="5.319961"
                                 z3="-0.578693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.0651"
                                 y3="0.20997"
                                 z3="2.521987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.136535"
                                 y3="0.323223"
                                 z3="1.100901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.825016"
                                 y3="1.408205"
                                 z3="4.1123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.577988"
                                 y3="-4.683165"
                                 z3="2.512651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-6.737714"
                                 y3="1.414888"
                                 z3="2.516316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="2.602937"
                                 y3="-6.530847"
                                 z3="1.157771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="5.050792"
                                 y3="2.20116"
                                 z3="0.947045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="5.501935"
                                 y3="2.969319"
                                 z3="2.407849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a49" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a50" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a8 a37" order="S"/>
                           <bond atomRefs2="a8 a56" order="S"/>
                           <bond atomRefs2="a8 a55" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a30" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a31" order="S"/>
                           <bond atomRefs2="a25 a32" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a33" order="S"/>
                           <bond atomRefs2="a28 a43" order="S"/>
                           <bond atomRefs2="a29 a34" order="S"/>
                           <bond atomRefs2="a29 a44" order="S"/>
                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a30 a45" order="S"/>
                           <bond atomRefs2="a31 a36" order="S"/>
                           <bond atomRefs2="a31 a46" order="S"/>
                           <bond atomRefs2="a32 a37" order="S"/>
                           <bond atomRefs2="a32 a48" order="S"/>
                           <bond atomRefs2="a32 a47" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a51" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a52" order="S"/>
                           <bond atomRefs2="a35 a53" order="S"/>
                           <bond atomRefs2="a36 a54" order="S"/>
                        </bondArray>
                        <formula concise="C29H19NO7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">474.3127999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C29H19NO7/c30-20(31)13-14-9-11-15(12-10-14)21(22-24(32)16-5-1-3-7-18(16)26(34)28(22)36)23-25(33)17-6-2-4-8-19(17)27(35)29(23)37/h1-12,21,32-33H,13,30H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,34,35,36,28,29,30,31,26,27,19,20,32,25,12,17,18,21,22,37,9,10,11,13,14,23,24,15,16,8,7,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)(18,19)(22,23)(24,25)(26,27)(28,29)(32,33)(34,35)(36,37)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,31.1,34.1,35.1,36.1,37.1/rA:56OOO1O1O1O1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s1s10;s2s11;s3s10;s4s11;s13;s14;s12;s12;s17;s18;s5s15s21;s6s16s22;;s19s25;s20s25;s17;s18;s21;s22;s25;s28;s29;s30s33;s31s34;s7s8s32;s9;s19;s20;s26;s27;s28;s29;s30;s31;s32;s32;s1;s2;s33;s34;s35;s36;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1072216 0.0882246 0.0618280</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="123">-18.76655 -18.73752 -14.01713 -10.01635 -10.00989 -10.00896 -10.00336 -9.99837 -9.99730 -9.99033 -9.96800 -9.95593 -9.95093 -9.95088 -9.94533 -9.94450 -9.94281 -9.93957 -9.93907 -9.93229 -9.92938 -9.92913 -9.92820 -9.92747 -9.92642 -9.92584 -9.92500 -9.91746 -9.91682 -9.91607 -9.91546 -9.91532 -1.03789 -1.02143 -1.00866 -1.00334 -0.99902 -0.98565 -0.97564 -0.84008 -0.83055 -0.81923 -0.81209 -0.79046 -0.76679 -0.74615 -0.73433 -0.72358 -0.71296 -0.70635 -0.69516 -0.67330 -0.65791 -0.63943 -0.63646 -0.60425 -0.60181 -0.57943 -0.57108 -0.56539 -0.56211 -0.55987 -0.54653 -0.54095 -0.53454 -0.50744 -0.49686 -0.49427 -0.49333 -0.48741 -0.47327 -0.45954 -0.45766 -0.44878 -0.44250 -0.43558 -0.43437 -0.42961 -0.42548 -0.42129 -0.41646 -0.41474 -0.40574 -0.40545 -0.39794 -0.39558 -0.39336 -0.39224 -0.39139 -0.38724 -0.38300 -0.37690 -0.37354 -0.37004 -0.36771 -0.36478 -0.36018 -0.35742 -0.35053 -0.34810 -0.34514 -0.34055 -0.33814 -0.33478 -0.32656 -0.32609 -0.31878 -0.31277 -0.31018 -0.28770 -0.27775 -0.26504 -0.26340 -0.25808 -0.24786 -0.24737 -0.24103 -0.23644 -0.23093 -0.21649 -0.20585 -0.20393 -0.19196</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="280">-0.14647 -0.12904 -0.09554 -0.07606 -0.06197 -0.05800 -0.05183 -0.04384 -0.03217 -0.01794 -0.01673 -0.01405 0.00381 0.03194 0.05284 0.05968 0.07020 0.07362 0.07926 0.08403 0.09000 0.09711 0.10377 0.10497 0.11077 0.11325 0.11360 0.11823 0.12251 0.12709 0.13006 0.13259 0.13894 0.14177 0.14401 0.14970 0.15089 0.15365 0.15633 0.16475 0.16984 0.17229 0.17552 0.18063 0.18898 0.19386 0.19674 0.20205 0.20530 0.20611 0.21153 0.21228 0.21706 0.22372 0.23183 0.23485 0.24064 0.24270 0.24604 0.25201 0.25707 0.25923 0.26259 0.26628 0.26993 0.27472 0.27871 0.28015 0.28810 0.29283 0.29495 0.29773 0.30233 0.30410 0.30993 0.31163 0.31362 0.31576 0.31873 0.32332 0.32678 0.32895 0.33734 0.33791 0.34004 0.34136 0.34710 0.35255 0.35616 0.35724 0.35799 0.36079 0.36510 0.36668 0.37174 0.37524 0.37797 0.38801 0.39087 0.39192 0.39363 0.39578 0.39844 0.39950 0.40701 0.41049 0.41155 0.42148 0.42479 0.42911 0.43131 0.43533 0.44025 0.44236 0.44299 0.45523 0.45859 0.46211 0.46495 0.47256 0.48258 0.48358 0.49056 0.49242 0.50206 0.50535 0.51057 0.51755 0.52337 0.52639 0.52847 0.53755 0.54424 0.55230 0.55701 0.56123 0.56223 0.57034 0.57748 0.58013 0.58408 0.59141 0.59477 0.60083 0.60229 0.60982 0.61225 0.61863 0.62807 0.62896 0.64004 0.64233 0.64912 0.65872 0.66537 0.67579 0.67918 0.69155 0.70549 0.70853 0.71877 0.72203 0.73220 0.73665 0.74751 0.75647 0.76630 0.77467 0.77750 0.78072 0.78925 0.80235 0.81714 0.82336 0.83525 0.83996 0.84533 0.85288 0.85587 0.86157 0.87894 0.88328 0.89016 0.89217 0.90429 0.90949 0.91399 0.92242 0.93408 0.94425 0.94926 0.95015 0.96587 0.96946 0.97569 0.97953 0.98639 0.99195 0.99883 1.00390 1.00873 1.01383 1.02217 1.04286 1.04643 1.05660 1.06655 1.07090 1.08318 1.09171 1.09807 1.11875 1.12290 1.12641 1.13950 1.14509 1.15891 1.17196 1.18706 1.18996 1.20733 1.21087 1.22554 1.24544 1.25610 1.27006 1.27607 1.31291 1.32074 1.32658 1.34940 1.43727 1.46351 1.47313 1.51597 1.52016 1.61941 1.64435 1.66848 1.68991 1.73020 1.78769 1.81598 22.23341 22.32948 22.36675 22.45578 22.46185 22.47355 22.54130 22.55217 22.55650 22.56277 22.56678 22.57199 22.57748 22.58340 22.59828 22.62789 22.63355 22.66059 22.66634 22.66939 22.68457 22.68769 22.73586 22.75158 22.75573 22.76933 22.78307 22.79033 22.80074 31.44821 41.49343 41.50170 41.51766 41.53613 41.54790 41.55036 41.57434</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="408">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="408">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="408">-18.84786 -18.81306 -18.78922 -18.78035 -18.77661 -18.76655 -18.73752 -14.01713 -10.01635 -10.00989 -10.00896 -10.00336 -9.99837 -9.99730 -9.99033 -9.96800 -9.95593 -9.95093 -9.95088 -9.94533 -9.94450 -9.94281 -9.93957 -9.93907 -9.93229 -9.92938 -9.92913 -9.92820 -9.92747 -9.92642 -9.92584 -9.92500 -9.91746 -9.91682 -9.91607 -9.91546 -9.91532 -1.03789 -1.02143 -1.00866 -1.00334 -0.99902 -0.98565 -0.97564 -0.84008 -0.83055 -0.81923 -0.81209 -0.79046 -0.76679 -0.74615 -0.73433 -0.72358 -0.71296 -0.70635 -0.69516 -0.67330 -0.65791 -0.63943 -0.63646 -0.60425 -0.60181 -0.57943 -0.57108 -0.56539 -0.56211 -0.55987 -0.54653 -0.54095 -0.53454 -0.50744 -0.49686 -0.49427 -0.49333 -0.48741 -0.47327 -0.45954 -0.45766 -0.44878 -0.44250 -0.43558 -0.43437 -0.42961 -0.42548 -0.42129 -0.41646 -0.41474 -0.40574 -0.40545 -0.39794 -0.39558 -0.39336 -0.39224 -0.39139 -0.38724 -0.38300 -0.37690 -0.37354 -0.37004 -0.36771 -0.36478 -0.36018 -0.35742 -0.35053 -0.34810 -0.34514 -0.34055 -0.33814 -0.33478 -0.32656 -0.32609 -0.31878 -0.31277 -0.31018 -0.28770 -0.27775 -0.26504 -0.26340 -0.25808 -0.24786 -0.24737 -0.24103 -0.23644 -0.23093 -0.21649 -0.20585 -0.20393 -0.19196 -0.14647 -0.12904 -0.09554 -0.07606 -0.06197 -0.05800 -0.05183 -0.04384 -0.03217 -0.01794 -0.01673 -0.01405 0.00381 0.03194 0.05284 0.05968 0.07020 0.07362 0.07926 0.08403 0.09000 0.09711 0.10377 0.10497 0.11077 0.11325 0.11360 0.11823 0.12251 0.12709 0.13006 0.13259 0.13894 0.14177 0.14401 0.14970 0.15089 0.15365 0.15633 0.16475 0.16984 0.17229 0.17552 0.18063 0.18898 0.19386 0.19674 0.20205 0.20530 0.20611 0.21153 0.21228 0.21706 0.22372 0.23183 0.23485 0.24064 0.24270 0.24604 0.25201 0.25707 0.25923 0.26259 0.26628 0.26993 0.27472 0.27871 0.28015 0.28810 0.29283 0.29495 0.29773 0.30233 0.30410 0.30993 0.31163 0.31362 0.31576 0.31873 0.32332 0.32678 0.32895 0.33734 0.33791 0.34004 0.34136 0.34710 0.35255 0.35616 0.35724 0.35799 0.36079 0.36510 0.36668 0.37174 0.37524 0.37797 0.38801 0.39087 0.39192 0.39363 0.39578 0.39844 0.39950 0.40701 0.41049 0.41155 0.42148 0.42479 0.42911 0.43131 0.43533 0.44025 0.44236 0.44299 0.45523 0.45859 0.46211 0.46495 0.47256 0.48258 0.48358 0.49056 0.49242 0.50206 0.50535 0.51057 0.51755 0.52337 0.52639 0.52847 0.53755 0.54424 0.55230 0.55701 0.56123 0.56223 0.57034 0.57748 0.58013 0.58408 0.59141 0.59477 0.60083 0.60229 0.60982 0.61225 0.61863 0.62807 0.62896 0.64004 0.64233 0.64912 0.65872 0.66537 0.67579 0.67918 0.69155 0.70549 0.70853 0.71877 0.72203 0.73220 0.73665 0.74751 0.75647 0.76630 0.77467 0.77750 0.78072 0.78925 0.80235 0.81714 0.82336 0.83525 0.83996 0.84533 0.85288 0.85587 0.86157 0.87894 0.88328 0.89016 0.89217 0.90429 0.90949 0.91399 0.92242 0.93408 0.94425 0.94926 0.95015 0.96587 0.96946 0.97569 0.97953 0.98639 0.99195 0.99883 1.00390 1.00873 1.01383 1.02217 1.04286 1.04643 1.05660 1.06655 1.07090 1.08318 1.09171 1.09807 1.11875 1.12290 1.12641 1.13950 1.14509 1.15891 1.17196 1.18706 1.18996 1.20733 1.21087 1.22554 1.24544 1.25610 1.27006 1.27607 1.31291 1.32074 1.32658 1.34940 1.43727 1.46351 1.47313 1.51597 1.52016 1.61941 1.64435 1.66848 1.68991 1.73020 1.78769 1.81598 22.23341 22.32948 22.36675 22.45578 22.46185 22.47355 22.54130 22.55217 22.55650 22.56277 22.56678 22.57199 22.57748 22.58340 22.59828 22.62789 22.63355 22.66059 22.66634 22.66939 22.68457 22.68769 22.73586 22.75158 22.75573 22.76933 22.78307 22.79033 22.80074 31.44821 41.49343 41.50170 41.51766 41.53613 41.54790 41.55036 41.57434</array>
                     <matrix cols="408"
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.3914 -1.0130 9.5832</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.7366</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-191.2468 -232.6205 -218.9871</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-34.5221 -33.6435 -16.7619</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">23.0380 -18.3357 -4.7023 -34.5221 -33.6435 -16.7619</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-81.2921 -266.7559 121.2623 -53.4155 -51.9636 92.7786 7.1265 -10.2518 -26.9998 -88.7833</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10479.0036 -10160.0146 -3081.4739 -1051.1734 -619.8596 -1608.2053 -948.7007 -260.8186 -276.6075 -4067.1878 -2279.2085 -2376.8678 -338.0182 -349.4986 -309.7089</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.002182"
                                 y3="0.052482"
                                 z3="1.630468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.8596"
                                 y3="-0.494497"
                                 z3="1.131015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.061033"
                                 y3="1.44136"
                                 z3="-2.795346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.212497"
                                 y3="-2.022488"
                                 z3="-2.276938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.754871"
                                 y3="1.787198"
                                 z3="-2.093181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.398459"
                                 y3="-4.65162"
                                 z3="-1.768359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="6.05981"
                                 y3="4.900059"
                                 z3="0.967496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="5.252613"
                                 y3="2.724511"
                                 z3="1.025223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.114266"
                                 y3="0.265411"
                                 z3="-1.092715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.52149"
                                 y3="0.610998"
                                 z3="-0.60703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.336672"
                                 y3="-1.143124"
                                 z3="-0.672205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.934185"
                                 y3="1.368852"
                                 z3="-0.865728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.960114"
                                 y3="0.450342"
                                 z3="0.693453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.261494"
                                 y3="-1.443569"
                                 z3="0.323768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.443401"
                                 y3="1.1559"
                                 z3="-1.623053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.308335"
                                 y3="-2.23825"
                                 z3="-1.409832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.34862"
                                 y3="0.699191"
                                 z3="1.140856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.701853"
                                 y3="-2.817472"
                                 z3="0.642848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.100621"
                                 y3="1.370354"
                                 z3="-1.678107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.786139"
                                 y3="2.407135"
                                 z3="0.0899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.317687"
                                 y3="1.138745"
                                 z3="0.188675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.148932"
                                 y3="-3.925648"
                                 z3="-0.063481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.926118"
                                 y3="1.391193"
                                 z3="-1.230897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.120819"
                                 y3="-3.702846"
                                 z3="-1.119228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.958574"
                                 y3="3.384909"
                                 z3="-0.547361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.092521"
                                 y3="2.357531"
                                 z3="-1.52166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.78516"
                                 y3="3.39587"
                                 z3="0.246699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.756932"
                                 y3="0.512055"
                                 z3="2.486374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="2.670493"
                                 y3="-3.051724"
                                 z3="1.649895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.656802"
                                 y3="1.360164"
                                 z3="0.583543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="1.568348"
                                 y3="-5.242454"
                                 z3="0.240858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="4.046342"
                                 y3="4.422985"
                                 z3="-0.350493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-5.097637"
                                 y3="0.731352"
                                 z3="2.872732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="3.084861"
                                 y3="-4.369183"
                                 z3="1.945193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-6.053973"
                                 y3="1.153498"
                                 z3="1.920813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="2.535907"
                                 y3="-5.468429"
                                 z3="1.24184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="5.203748"
                                 y3="4.041255"
                                 z3="0.608361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.244889"
                                 y3="0.200495"
                                 z3="-2.193651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.219165"
                                 y3="0.5945"
                                 z3="-2.443726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.120184"
                                 y3="2.458084"
                                 z3="0.701866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.976079"
                                 y3="2.343776"
                                 z3="-2.171473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.646275"
                                 y3="4.189515"
                                 z3="0.990535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.051914"
                                 y3="0.197497"
                                 z3="3.267422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.088984"
                                 y3="-2.199508"
                                 z3="2.190627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.36623"
                                 y3="1.697194"
                                 z3="-0.179291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.120332"
                                 y3="-6.068821"
                                 z3="-0.320497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.528422"
                                 y3="4.679029"
                                 z3="-1.312696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.63273"
                                 y3="5.366722"
                                 z3="0.046465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.395192"
                                 y3="-0.213528"
                                 z3="2.497978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.513061"
                                 y3="0.418962"
                                 z3="0.921507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.39276"
                                 y3="0.576057"
                                 z3="3.915487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.836183"
                                 y3="-4.539339"
                                 z3="2.72382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-7.092414"
                                 y3="1.322397"
                                 z3="2.222017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="2.860505"
                                 y3="-6.487916"
                                 z3="1.474125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="4.554777"
                                 y3="2.040414"
                                 z3="0.734957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="6.014392"
                                 y3="2.441122"
                                 z3="1.640934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a49" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a50" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a8 a37" order="S"/>
                           <bond atomRefs2="a8 a56" order="S"/>
                           <bond atomRefs2="a8 a55" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a30" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a31" order="S"/>
                           <bond atomRefs2="a25 a32" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a33" order="S"/>
                           <bond atomRefs2="a28 a43" order="S"/>
                           <bond atomRefs2="a29 a34" order="S"/>
                           <bond atomRefs2="a29 a44" order="S"/>
                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a30 a45" order="S"/>
                           <bond atomRefs2="a31 a36" order="S"/>
                           <bond atomRefs2="a31 a46" order="S"/>
                           <bond atomRefs2="a32 a37" order="S"/>
                           <bond atomRefs2="a32 a47" order="S"/>
                           <bond atomRefs2="a32 a48" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a51" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a52" order="S"/>
                           <bond atomRefs2="a35 a53" order="S"/>
                           <bond atomRefs2="a36 a54" order="S"/>
                        </bondArray>
                        <formula concise="C29H19NO7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">474.3127999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C29H19NO7/c30-20(31)13-14-9-11-15(12-10-14)21(22-24(32)16-5-1-3-7-18(16)26(34)28(22)36)23-25(33)17-6-2-4-8-19(17)27(35)29(23)37/h1-12,21,32-33H,13,30H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,34,35,36,28,29,30,31,26,27,19,20,32,25,12,17,18,21,22,37,9,10,11,13,14,23,24,15,16,8,7,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)(18,19)(22,23)(24,25)(26,27)(28,29)(32,33)(34,35)(36,37)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,31.1,34.1,35.1,36.1,37.1/rA:56OOO1O1O1O1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s1s10;s2s11;s3s10;s4s11;s13;s14;s12;s12;s17;s18;s5s15s21;s6s16s22;;s19s25;s20s25;s17;s18;s21;s22;s25;s28;s29;s30s33;s31s34;s7s8s32;s9;s19;s20;s26;s27;s28;s29;s30;s31;s32;s32;s1;s2;s33;s34;s35;s36;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1065054 0.0829614 0.0575978</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= 378 379 379 381 382 MxSgAt= 56 MxSgA2= 56.</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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= 33930 NPrTT= 177549 LenC2= 26530 LenP2D= 79109.</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= 408 RedAO= T EigKep= 1.35D-04 NBF= 408</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408</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= 379 379 379 379 379 MxSgAt= 56 MxSgA2= 56.</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">-1694.97216178574</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1695.03815268592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065990900181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1693.44028644424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.597866241676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1695.32838258857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.888096144329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1695.44130869497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.112926106396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1695.39483170388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.046476991094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1695.59561048471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.200778780836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1695.62347365735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027863172642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1695.62412030617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000646648817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1695.62470581957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000585513398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1695.62481441139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000108591821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1695.62485402763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039616243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1695.62489571908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041691450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1695.62490774213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012023043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1695.62496062360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052881474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1695.62499696369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036340090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1695.62497214417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000024819521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1695.62500002769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027883517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1695.62500119627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001168582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1695.62500122508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1695.62500122656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1695.62500122692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1695.62500122675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1695.62500122691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000157</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">-1695.62500123</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.689724854170e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.169959426296e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.443445385384e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      522950 IEndB=      522950 NGot=   939524096 MDV=   939184659</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939184659 LenY=   939017754</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">5.47420058e-01 -3.98549159e-01 3.77033694e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="56">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="56">8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 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 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001593035 0.002697992 0.019219040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015137186 0.026956539 0.006729433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017512335 0.032860116 -0.080570996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018959673 0.018522875 -0.086141235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.059168460 -0.025989915 -0.053906258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.057423098 -0.054946603 -0.028633644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001594273 0.058251066 0.038543112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005146595 0.001179410 -0.006500040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002420001 0.007261314 -0.016303060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002884690 0.000173611 -0.027301726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013614845 0.001330138 -0.020694668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001565759 -0.003622996 -0.000790005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017472202 0.000620399 0.007620471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010648317 -0.017667534 0.015486889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020063640 -0.031254087 0.080040758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018142350 -0.022965963 0.082698137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011331881 0.000540533 -0.007141954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005022124 0.009451517 -0.009188069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001988815 -0.006839422 -0.003865625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005526857 0.003324875 0.004746462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003521960 -0.002591652 -0.007764213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005725631 0.000224843 -0.004916626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.055983898 0.026876805 0.050472455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.056381079 0.051872511 0.026179150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007008139 0.004408169 -0.003068649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001868016 -0.002368102 -0.001924664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002093693 0.004798960 0.002816174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005183824 -0.000990184 0.003859993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005824651 0.007176428 0.008487449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009069500 -0.000969984 -0.005586598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003309360 -0.011134290 -0.002830424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002246452 0.015637991 -0.015049856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000827594 0.000970909 0.013507930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007237044 0.001657885 0.008464759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012718905 0.002029550 0.001889413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000799514 -0.013653532 -0.001341700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011856878 -0.046730606 -0.019069799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000531309 -0.003519087 0.018487146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000377891 -0.003008114 -0.001488018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003531881 -0.000179344 0.000454042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004978458 0.000366915 -0.002447311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000006060 0.003612885 0.001574113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000771410 0.002141402 0.005830083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000765185 0.000491307 -0.000402767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001052041 -0.000333195 -0.001075038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001121893 0.000201354 -0.001055408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001343786 -0.003991439 0.003104188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002703303 -0.006117549 0.006579138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003396844 -0.000817756 -0.005140060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003263735 -0.017434088 0.002256766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000439229 0.000342236 0.002238105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002121891 -0.000772906 0.002132746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001982572 0.000735665 0.001278111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001311944 -0.002935391 0.000535852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002174511 -0.010299729 -0.010524530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003552828 0.004417267 0.009491026</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.086141235</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.021003349</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">-1695.67542188995</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1695.67548512707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000063237121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1695.67548389155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001235519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1695.67548546884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001577293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1695.67548558586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000117023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1695.67548563905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1695.67548564447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1695.67548564480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1695.67548564472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1695.67548564484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000121</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">-1695.67548564</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">1.687645641220e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.157928018420e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.384531225030e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      522950 IEndB=      522950 NGot=   939524096 MDV=   939184659</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939184659 LenY=   939017754</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"/>
                  </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="408">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408</array>
                     <array dataType="xsd:string" dictRef="x:label" size="408">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-21T05:30:37.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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               <property dictRef="cc:popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="408">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="408">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|35  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|36  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|37  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="408">1.13228 0.85943 0.94492 0.90918 1.16488 1.26150 1.03465 0.39773 0.47866 0.23778 1.13226 0.85943 0.94410 0.90624 1.22948 1.03275 1.20360 0.44877 0.21849 0.42460 1.13258 0.85906 0.98401 0.86783 1.30196 0.98124 1.06404 0.39600 0.33225 0.21521 1.13257 0.85908 0.98055 0.87264 1.00455 1.33957 1.00724 0.26982 0.40998 0.27334 1.13259 0.85906 0.98491 0.86552 1.21153 0.93285 1.20307 0.31974 0.31351 0.30328 1.13258 0.85907 0.98370 0.86538 1.08469 1.18712 1.07773 0.33076 0.29601 0.31514 1.13252 0.85920 0.97363 0.85598 1.09690 1.16549 1.11466 0.32015 0.35406 0.38940 1.15914 0.83128 0.82786 0.72060 1.05407 0.97909 1.10564 0.32092 0.18773 0.42294 1.17420 0.81385 0.70524 0.78221 0.84939 0.85115 0.96594 0.00456 0.02496 0.25895 1.17432 0.81372 0.74212 0.47169 0.89491 0.81485 0.89279 -0.05586 0.21788 -0.19808 1.17430 0.81379 0.73749 0.44393 0.86130 0.88006 0.86753 0.05925 -0.05206 0.00522 1.17439 0.81379 0.74495 0.48641 0.87129 0.86670 0.84281 -0.04343 -0.06451 -0.02323 1.17446 0.81359 0.76536 0.43728 0.84922 0.79102 0.87979 -0.01756 0.18807 0.07589 1.17448 0.81357 0.76943 0.44489 0.83266 0.85436 0.82515 0.14479 -0.03155 0.15689 1.17456 0.81364 0.78189 0.43460 0.90163 0.73406 0.85259 0.19651 0.16822 0.09947 1.17455 0.81364 0.77806 0.44131 0.78867 0.91980 0.78321 0.12870 0.20132 0.14760 1.17431 0.81376 0.74850 0.46650 0.89385 0.79898 0.92471 -0.24867 0.17758 -0.19558 1.17432 0.81373 0.75180 0.47292 0.85237 0.90098 0.86316 0.07027 -0.28004 0.02876 1.17438 0.81397 0.75045 0.56582 0.87998 0.88031 0.85290 0.08206 0.17615 0.19287 1.17435 0.81393 0.74720 0.57037 0.90730 0.86336 0.85362 0.17964 0.05922 0.21320 1.17432 0.81372 0.75003 0.51438 0.91725 0.79879 0.89897 -0.12938 0.18683 -0.17203 1.17432 0.81373 0.74986 0.49795 0.84351 0.92465 0.84950 0.06286 -0.20102 -0.01191 1.17459 0.81359 0.78634 0.43766 0.89306 0.69497 0.88521 0.23957 0.16667 0.12941 1.17460 0.81360 0.78554 0.43733 0.78782 0.89131 0.79347 0.17572 0.23063 0.13777 1.17440 0.81397 0.75290 0.42433 0.88068 0.85474 0.84612 -0.08659 -0.03417 -0.04050 1.17439 0.81400 0.74930 0.58089 0.90062 0.86243 0.84988 0.20985 0.09902 0.15907 1.17439 0.81399 0.75038 0.56621 0.88233 0.87581 0.85113 0.08731 0.20478 0.20058 1.17434 0.81402 0.74768 0.55219 0.92109 0.78677 0.91437 0.14333 0.25738 0.06730 1.17437 0.81398 0.75324 0.56003 0.82652 0.94723 0.84151 0.16962 0.12537 0.17841 1.17440 0.81393 0.75742 0.57670 0.92500 0.74059 0.93843 0.11295 0.20237 0.12697 1.17440 0.81395 0.75652 0.57018 0.82466 0.93965 0.84104 0.15649 0.13385 0.16438 1.17421 0.81413 0.72356 0.70682 0.87392 0.91121 0.91773 0.11974 0.18890 0.20843 1.17443 0.81408 0.75786 0.54619 0.90438 0.75033 0.94200 0.01555 0.20687 0.14494 1.17443 0.81410 0.75775 0.53981 0.83469 0.91504 0.84686 0.19771 -0.04082 0.18496 1.17441 0.81412 0.75620 0.54677 0.93797 0.75848 0.90808 0.13678 0.21325 -0.01305 1.17441 0.81412 0.75572 0.54408 0.82743 0.94109 0.83536 0.12558 0.11675 0.10118 1.17463 0.81418 0.79495 0.24873 0.83855 0.82977 0.78360 0.11257 0.04675 0.15150 0.49645 0.18571 0.51415 0.23306 0.51592 0.22143 0.51453 0.23736 0.51483 0.24302 0.51846 0.28579 0.51214 0.19896 0.50837 0.19411 0.50959 0.19673 0.50602 0.23902 0.50695 0.23951 0.47859 0.15498 0.46305 0.14707 0.51439 0.24233 0.51497 0.24587 0.51372 0.23665 0.51454 0.24227 0.48812 0.16740 0.48809 0.18044</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="56">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O O O O O O N C C C C C C C C 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 H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="56">-0.421008 -0.399711 -0.134176 -0.149328 -0.126063 -0.132183 -0.261986 -0.609274 -0.430433 0.231663 0.209201 0.330813 0.042894 0.015349 -0.157157 -0.176861 0.446060 0.351726 -0.368893 -0.382194 0.247116 0.296538 -0.221072 -0.227763 0.414130 -0.399455 -0.406904 -0.378482 -0.390283 -0.368757 -0.375129 -0.638658 -0.256628 -0.224543 -0.233013 -0.235720 0.204773 0.317842 0.252792 0.262656 0.248110 0.242147 0.195756 0.288895 0.297512 0.293688 0.254958 0.253535 0.366429 0.389879 0.243281 0.239160 0.249625 0.243187 0.344480 0.331479</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.60176760e-02 -8.92575811e-01 4.23411016e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0915 -2.2687 10.7620</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">10.9989</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-210.6329 -232.9711 -215.4155</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-37.3520 -37.5276 -14.0000</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.0403 -13.2979 4.2577 -37.3520 -37.5276 -14.0000</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-319.8332 -228.1356 95.9231 -80.9086 -223.4017 107.2624 22.4897 -26.9735 46.6598 -88.8445</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13049.7663 -10026.4109 -2754.4071 -1837.5079 -804.8970 -1593.1473 -410.8705 -363.5533 120.6472 -4944.7418 -2447.2181 -2277.8052 -202.8256 -237.5232 -105.7613</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1695.6754856</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.606E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.975E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.7212288,-9.8866974,3.1654687,-27.7703134,-27.9008407,-10.4086356</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C29H19N1O7)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0360177 -0.8925758 4.2341102</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.00218173"
                        y3="0.05248236"
                        z3="1.63046802">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000018404 0.000037227 0.000009385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000011817 -0.000025619 0.000024872</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000010684 0.000006745 0.000013455</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000036156 0.000008045 -0.000005235</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000027394 -0.000012391 -0.000034730</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000007176 -0.000042342 -0.000038962</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000034939 0.000025300 0.000002602</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000003812 0.000018328 0.000013270</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000044716 -0.000048984 0.000004629</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000035382 0.000019177 -0.000029977</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000021192 -0.000008393 0.000022142</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000013874 0.000022305 0.000049577</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000006161 -0.000044470 0.000013156</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000018431 0.000025584 -0.000017773</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000012335 -0.000041554 -0.000019498</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000072854 0.000006896 -0.000033484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000001835 0.000030642 -0.000000907</array>
                     </property>
                     <property dictRef="cc:force">
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               <bondArray>
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                  <bond atomRefs2="a12 a20" order="S"/>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C29H19NO7/c30-20(31)13-14-9-11-15(12-10-14)21(22-24(32)16-5-1-3-7-18(16)26(34)28(22)36)23-25(33)17-6-2-4-8-19(17)27(35)29(23)37/h1-12,21,32-33H,13,30H2">
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               </formula>
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         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000276856</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Mar-2018</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">
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               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">162</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C29H19NO7)]</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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=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">
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                        y3="0.05248"
                        z3="1.63047"/>
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                        x3="1.8596"
                        y3="-0.4945"
                        z3="1.13102"/>
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                        x3="-2.06103"
                        y3="1.44136"
                        z3="-2.79535"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.2125"
                        y3="-2.02249"
                        z3="-2.27694"/>
                  <atom elementType="O"
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                        x3="-4.75487"
                        y3="1.7872"
                        z3="-2.09318"/>
                  <atom elementType="O"
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                        x3="-0.39846"
                        y3="-4.65162"
                        z3="-1.76836"/>
                  <atom elementType="O"
                        id="a7"
                        x3="6.05981"
                        y3="4.90006"
                        z3="0.9675"/>
                  <atom elementType="N"
                        id="a8"
                        x3="5.25261"
                        y3="2.72451"
                        z3="1.02522"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.11427"
                        y3="0.26541"
                        z3="-1.09272"/>
                  <atom elementType="C"
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                        x3="-1.52149"
                        y3="0.6110"
                        z3="-0.60703"/>
                  <atom elementType="C"
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                        x3="0.33667"
                        y3="-1.14312"
                        z3="-0.67221"/>
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                        x3="0.93419"
                        y3="1.36885"
                        z3="-0.86573"/>
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                        x3="-1.96011"
                        y3="0.45034"
                        z3="0.69345"/>
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                        x3="1.26149"
                        y3="-1.44357"
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                        y3="1.1559"
                        z3="-1.62305"/>
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                        y3="-3.05172"
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                        z3="-1.3127"/>
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                        y3="-4.53934"
                        z3="2.72382"/>
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                        x3="-7.09241"
                        y3="1.3224"
                        z3="2.22202"/>
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                        id="a54"
                        x3="2.86051"
                        y3="-6.48792"
                        z3="1.47413"/>
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                        id="a55"
                        x3="4.55478"
                        y3="2.04041"
                        z3="0.73496"/>
                  <atom elementType="H"
                        id="a56"
                        x3="6.01439"
                        y3="2.44112"
                        z3="1.64093"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a49" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a50" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a8 a37" order="S"/>
                  <bond atomRefs2="a8 a56" order="S"/>
                  <bond atomRefs2="a8 a55" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a25 a32" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a28 a33" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a29 a34" order="S"/>
                  <bond atomRefs2="a29 a44" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a45" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a46" order="S"/>
                  <bond atomRefs2="a32 a37" order="S"/>
                  <bond atomRefs2="a32 a47" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a51" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a52" order="S"/>
                  <bond atomRefs2="a35 a53" order="S"/>
                  <bond atomRefs2="a36 a54" order="S"/>
               </bondArray>
               <formula concise="C29H19NO7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">474.3127999999996</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/C29H19NO7/c30-20(31)13-14-9-11-15(12-10-14)21(22-24(32)16-5-1-3-7-18(16)26(34)28(22)36)23-25(33)17-6-2-4-8-19(17)27(35)29(23)37/h1-12,21,32-33H,13,30H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,34,35,36,28,29,30,31,26,27,19,20,32,25,12,17,18,21,22,37,9,10,11,13,14,23,24,15,16,8,7,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)(18,19)(22,23)(24,25)(26,27)(28,29)(32,33)(34,35)(36,37)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,31.1,34.1,35.1,36.1,37.1/rA:56OOO1O1O1O1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s1s10;s2s11;s3s10;s4s11;s13;s14;s12;s12;s17;s18;s5s15s21;s6s16s22;;s19s25;s20s25;s17;s18;s21;s22;s25;s28;s29;s30s33;s31s34;s7s8s32;s9;s19;s20;s26;s27;s28;s29;s30;s31;s32;s32;s1;s2;s33;s34;s35;s36;s8;s8;/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-3719.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=000276856-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">000276856</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">0 0 0 0 0 0 0 2 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 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">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 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">0.000360 0.000072 0.068077 0.023106</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">-2.323610e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3811.4278732322</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">408</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">964</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">408</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">128</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">128</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C29H19NO7</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="1.05061"
                                 y3="-0.0887"
                                 z3="1.63254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.64745"
                                 y3="0.971153"
                                 z3="1.053214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.896815"
                                 y3="-1.805703"
                                 z3="-2.723354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.711893"
                                 y3="1.771965"
                                 z3="-2.332077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.464908"
                                 y3="-2.629389"
                                 z3="-1.951445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.402836"
                                 y3="4.523594"
                                 z3="-1.923829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-6.790599"
                                 y3="-3.535511"
                                 z3="0.965313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-5.586824"
                                 y3="-1.550877"
                                 z3="0.972975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.18151"
                                 y3="-0.224751"
                                 z3="-1.101617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.489922"
                                 y3="-0.812753"
                                 z3="-0.574442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.000953"
                                 y3="1.257362"
                                 z3="-0.735294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.060472"
                                 y3="-1.101763"
                                 z3="-0.863532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.930467"
                                 y3="-0.692664"
                                 z3="0.729765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.867692"
                                 y3="1.761522"
                                 z3="0.230165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.3078"
                                 y3="-1.556969"
                                 z3="-1.552378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.851425"
                                 y3="2.184633"
                                 z3="-1.492293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.239435"
                                 y3="-1.183525"
                                 z3="1.215255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.044732"
                                 y3="3.20412"
                                 z3="0.496446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.193098"
                                 y3="-0.911231"
                                 z3="-1.701023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.126933"
                                 y3="-2.115427"
                                 z3="0.127045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.122563"
                                 y3="-1.831038"
                                 z3="0.298871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.28078"
                                 y3="4.162678"
                                 z3="-0.231718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.712701"
                                 y3="-2.054241"
                                 z3="-1.120436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.70302"
                                 y3="3.713129"
                                 z3="-1.257049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.43495"
                                 y3="-2.686927"
                                 z3="-0.527221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.356419"
                                 y3="-1.687277"
                                 z3="-1.535804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.297545"
                                 y3="-2.891645"
                                 z3="0.292507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.654528"
                                 y3="-1.030157"
                                 z3="2.56297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-1.967206"
                                 y3="3.65198"
                                 z3="1.474068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.389067"
                                 y3="-2.287481"
                                 z3="0.72992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-0.447845"
                                 y3="5.544773"
                                 z3="0.022075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-4.702672"
                                 y3="-3.493414"
                                 z3="-0.32214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="4.92313"
                                 y3="-1.485114"
                                 z3="2.985483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-2.129048"
                                 y3="5.033449"
                                 z3="1.718918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="5.797053"
                                 y3="-2.113129"
                                 z3="2.068537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-1.37073"
                                 y3="5.984095"
                                 z3="0.993918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-5.781765"
                                 y3="-2.86685"
                                 z3="0.598558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.33942"
                                 y3="-0.224022"
                                 z3="-2.20089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.150395"
                                 y3="-0.154072"
                                 z3="-2.492895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.256451"
                                 y3="-2.315287"
                                 z3="0.760162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.211001"
                                 y3="-1.529535"
                                 z3="-2.205078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.323306"
                                 y3="-3.670864"
                                 z3="1.063615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.009649"
                                 y3="-0.561135"
                                 z3="3.318073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.548068"
                                 y3="2.91347"
                                 z3="2.031742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.033731"
                                 y3="-2.778756"
                                 z3="-0.006185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.157432"
                                 y3="6.251622"
                                 z3="-0.554749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.209291"
                                 y3="-3.687138"
                                 z3="-1.286298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.481682"
                                 y3="-4.483883"
                                 z3="0.11309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.473166"
                                 y3="0.12833"
                                 z3="2.499798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.477005"
                                 y3="0.001961"
                                 z3="0.879996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.225842"
                                 y3="-1.352155"
                                 z3="4.029149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-2.846709"
                                 y3="5.369417"
                                 z3="2.475083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="6.779797"
                                 y3="-2.464508"
                                 z3="2.397714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-1.499904"
                                 y3="7.053991"
                                 z3="1.187075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-4.767518"
                                 y3="-1.021394"
                                 z3="0.676994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-6.290726"
                                 y3="-1.107477"
                                 z3="1.562581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a49" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a50" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a8 a37" order="S"/>
                           <bond atomRefs2="a8 a56" order="S"/>
                           <bond atomRefs2="a8 a55" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a30" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a31" order="S"/>
                           <bond atomRefs2="a25 a32" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a33" order="S"/>
                           <bond atomRefs2="a28 a43" order="S"/>
                           <bond atomRefs2="a29 a34" order="S"/>
                           <bond atomRefs2="a29 a44" order="S"/>
                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a30 a45" order="S"/>
                           <bond atomRefs2="a31 a36" order="S"/>
                           <bond atomRefs2="a31 a46" order="S"/>
                           <bond atomRefs2="a32 a37" order="S"/>
                           <bond atomRefs2="a32 a47" order="S"/>
                           <bond atomRefs2="a32 a48" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a51" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a52" order="S"/>
                           <bond atomRefs2="a35 a53" order="S"/>
                           <bond atomRefs2="a36 a54" order="S"/>
                        </bondArray>
                        <formula concise="C29H19NO7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">474.3127999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C29H19NO7/c30-20(31)13-14-9-11-15(12-10-14)21(22-24(32)16-5-1-3-7-18(16)26(34)28(22)36)23-25(33)17-6-2-4-8-19(17)27(35)29(23)37/h1-12,21,32-33H,13,30H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,34,35,36,28,29,30,31,26,27,19,20,32,25,12,17,18,21,22,37,9,10,11,13,14,23,24,15,16,8,7,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)(18,19)(22,23)(24,25)(26,27)(28,29)(32,33)(34,35)(36,37)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,31.1,34.1,35.1,36.1,37.1/rA:56OOO1O1O1O1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s1s10;s2s11;s3s10;s4s11;s13;s14;s12;s12;s17;s18;s5s15s21;s6s16s22;;s19s25;s20s25;s17;s18;s21;s22;s25;s28;s29;s30s33;s31s34;s7s8s32;s9;s19;s20;s26;s27;s28;s29;s30;s31;s32;s32;s1;s2;s33;s34;s35;s36;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1065054 0.0829614 0.0575978</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= 33930 NPrTT= 177549 LenC2= 26530 LenP2D= 79109.</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= 408 RedAO= T EigKep= 1.35D-04 NBF= 408</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408</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= 377 377 378 378 378 MxSgAt= 56 MxSgA2= 56.</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">-1695.01174265928</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1694.93260130670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.079141352580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1694.80779206517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.124809241529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1692.69267404420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.115118020971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1692.69269644127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022397070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1690.47127603012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.221420411142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1683.57520745315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">6.896068576977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1682.72318883086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.852018622283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1692.68511989122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-9.961931060354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1691.34146111391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.343658777311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1693.98963128512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.648170171210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1695.49012455737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.500493272256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1695.54377657983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053652022454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1695.64767155948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.103894979652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1695.66500539524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017333835765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1695.67328467358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008279278341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1695.67467009496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001385421379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1695.67488378483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000213689867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1695.67517420258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000290417752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1695.67526918359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000094981010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1695.67530628697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037103378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1695.67531118972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004902751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1695.67531445052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003260802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1695.67531520291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000752382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1695.67531539721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000194300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1695.67531541757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1695.67531542230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1695.67531542382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1695.67531542406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1695.67531542423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000171</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">-1695.67531542</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">30</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.687646815223e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.157928318330e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.384533179424e+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=      523618 IEndB=      523618 NGot=   939524096 MDV=   939183991</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939183991 LenY=   939017086</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=    56.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     57 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=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111</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= 939523124 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= 640000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 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 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 0 Test12= 3.58D-14 1.00D-09 XBig12= 1.39D+03 1.49D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 168 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 1 Test12= 3.58D-14 1.00D-09 XBig12= 5.55D+02 3.49D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 2 Test12= 3.58D-14 1.00D-09 XBig12= 1.83D+00 1.36D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 3 Test12= 3.58D-14 1.00D-09 XBig12= 1.83D-03 2.49D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 4 Test12= 3.58D-14 1.00D-09 XBig12= 4.90D-07 4.20D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 5 Test12= 3.58D-14 1.00D-09 XBig12= 4.91D-11 4.45D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.58D-14 1.00D-09 XBig12= 1.87D-14 8.86D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.97D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 861 with 171 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 366.57 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">413.742 -23.528 365.267 -16.573 18.743 320.708</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">794.639 -45.135 645.521 -133.596 70.901 904.136</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">PT21480.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-21T07:00:31.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="128">-18.84394 -18.82284 -18.78442 -18.77588 -18.77105 -18.76120 -18.73651 -14.02880 -10.01999 -10.01317 -10.01228 -10.00998 -10.00391 -10.00151 -9.99267 -9.97368 -9.96041 -9.95658 -9.95545 -9.95396 -9.94856 -9.94699 -9.94583 -9.94402 -9.94368 -9.94321 -9.94066 -9.93969 -9.93795 -9.93630 -9.93543 -9.93513 -9.93063 -9.93029 -9.92958 -9.92860 -9.92298 -1.02420 -1.00688 -0.98387 -0.97470 -0.95554 -0.95017 -0.94545 -0.83517 -0.83306 -0.81829 -0.81130 -0.78537 -0.76449 -0.74649 -0.73072 -0.72196 -0.71583 -0.70555 -0.69917 -0.67391 -0.65685 -0.64507 -0.63916 -0.60168 -0.59948 -0.58129 -0.57496 -0.56828 -0.56415 -0.56149 -0.54752 -0.53829 -0.53635 -0.50588 -0.50201 -0.49812 -0.49071 -0.48812 -0.47471 -0.45861 -0.45476 -0.45034 -0.43913 -0.43147 -0.43032 -0.42822 -0.42587 -0.42495 -0.41351 -0.40909 -0.40733 -0.40100 -0.39734 -0.39266 -0.39059 -0.38728 -0.38084 -0.37992 -0.37860 -0.37411 -0.37326 -0.36710 -0.36246 -0.36133 -0.35522 -0.35281 -0.35163 -0.34627 -0.34430 -0.33646 -0.33378 -0.32973 -0.32868 -0.32713 -0.32099 -0.31686 -0.31355 -0.28543 -0.27078 -0.26910 -0.25619 -0.25507 -0.24823 -0.24404 -0.23571 -0.23484 -0.23264 -0.22300 -0.20849 -0.20523 -0.20134</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="280">-0.15948 -0.14938 -0.10125 -0.08713 -0.06882 -0.06787 -0.06614 -0.05432 -0.03083 -0.02561 -0.01783 -0.01519 0.01646 0.02868 0.03839 0.05577 0.06153 0.06696 0.07382 0.08502 0.08799 0.09429 0.09798 0.10200 0.10343 0.10856 0.11197 0.11366 0.11503 0.11859 0.12959 0.13268 0.13425 0.13525 0.13708 0.14419 0.14717 0.15014 0.15178 0.15536 0.15797 0.16429 0.16738 0.17755 0.18054 0.18222 0.18960 0.19431 0.19937 0.20291 0.20634 0.20933 0.21489 0.21531 0.22601 0.22895 0.23508 0.23528 0.23971 0.24746 0.25132 0.25589 0.25788 0.25943 0.26085 0.26741 0.27068 0.27442 0.28074 0.28355 0.28521 0.28976 0.29226 0.29674 0.30352 0.30479 0.30754 0.31050 0.31247 0.31305 0.31665 0.32510 0.32721 0.32966 0.33170 0.33473 0.33766 0.33948 0.34201 0.34315 0.34531 0.34787 0.35311 0.35668 0.36010 0.36513 0.36681 0.37068 0.37713 0.38057 0.38378 0.38417 0.38839 0.39108 0.39176 0.39839 0.40033 0.40286 0.41057 0.41185 0.41693 0.42230 0.42668 0.43255 0.43529 0.44493 0.45188 0.45344 0.45786 0.46572 0.46841 0.48022 0.48316 0.48921 0.49223 0.49744 0.50220 0.50472 0.50854 0.51075 0.51411 0.51827 0.52528 0.53356 0.53880 0.54943 0.55331 0.55750 0.56439 0.56737 0.57199 0.57394 0.57897 0.58124 0.59145 0.59428 0.60164 0.60377 0.61172 0.61569 0.62454 0.64570 0.65162 0.66263 0.66434 0.67435 0.67547 0.67886 0.69200 0.69410 0.70254 0.70968 0.72082 0.73470 0.74142 0.75083 0.77195 0.77427 0.79076 0.79463 0.80580 0.80786 0.81587 0.81887 0.82518 0.83195 0.84028 0.84626 0.85182 0.85601 0.86360 0.87286 0.88570 0.89001 0.89400 0.90476 0.91982 0.92133 0.92591 0.93607 0.94450 0.95145 0.96036 0.96663 0.97327 0.97744 0.98106 0.99014 0.99882 1.00436 1.01284 1.02303 1.03363 1.05357 1.06263 1.08165 1.08625 1.08878 1.10085 1.11451 1.11575 1.12072 1.12985 1.14403 1.15270 1.15850 1.16849 1.17320 1.20096 1.20446 1.22239 1.23059 1.23979 1.24396 1.26503 1.28411 1.28500 1.29841 1.31865 1.33133 1.36408 1.40881 1.44100 1.46277 1.47912 1.49138 1.66082 1.66145 1.67239 1.69942 1.72106 1.77997 1.82041 22.22806 22.32184 22.36162 22.43499 22.45116 22.45936 22.53621 22.54720 22.55302 22.55462 22.55941 22.56623 22.57672 22.59073 22.61782 22.62709 22.63981 22.65338 22.66193 22.66802 22.67831 22.68229 22.70543 22.73582 22.74185 22.74590 22.76541 22.76972 22.77534 31.44097 41.48784 41.52159 41.52392 41.53562 41.54609 41.55178 41.57311</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="56">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O O O O O O N C C C C C C C C 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 H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="56">-0.420969 -0.399743 -0.134217 -0.149313 -0.126088 -0.132178 -0.261976 -0.609248 -0.430668 0.232365 0.209576 0.330505 0.042234 0.015378 -0.157015 -0.177023 0.445999 0.351568 -0.368708 -0.381787 0.247194 0.296788 -0.220963 -0.227799 0.414253 -0.399425 -0.406941 -0.378431 -0.390271 -0.368879 -0.375233 -0.638625 -0.256643 -0.224496 -0.233048 -0.235737 0.204706 0.317865 0.252760 0.262417 0.248067 0.242205 0.195720 0.288865 0.297504 0.293713 0.254920 0.253477 0.366413 0.389819 0.243261 0.239131 0.249606 0.243190 0.344450 0.331473</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="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O O O O O O N C C C C C C C C 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="37">-0.054556 -0.009924 -0.134217 -0.149313 -0.126088 -0.132178 -0.261976 0.066675 -0.112802 0.232365 0.209576 0.330505 0.042234 0.015378 -0.157015 -0.177023 0.445999 0.351568 -0.115948 -0.119370 0.247194 0.296788 -0.220963 -0.227799 0.414253 -0.151358 -0.164735 -0.182711 -0.101406 -0.071374 -0.081520 -0.130229 -0.013381 0.014635 0.016558 0.007454 0.204706</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">1.37719477e-01 1.01632429e+00 4.20393557e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.13742465e+02 -2.35275045e+01 3.65266528e+02 -1.65731617e+01 1.87433833e+01 3.20707771e+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">-6.4745 -3.7639 -0.5608 0.0002 0.0004 0.0006 12.9939 16.8904 20.3056</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="162">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="162">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="162">12.7262 16.8575 20.2403 23.3491 26.0531 28.1437 40.7123 49.2680 56.2762 65.8401 78.2563 90.8413 99.8324 113.5126 132.5287 163.8661 169.1043 180.2744 185.0110 188.6081 212.2023 267.1091 275.9487 281.3655 296.0284 319.2643 332.2562 339.5866 353.6836 362.2700 364.3634 366.5839 380.7727 395.1380 404.7617 407.2251 410.1849 421.7500 439.2538 449.5386 458.1984 467.9859 480.0568 494.2640 511.1336 519.5608 529.9432 559.1026 562.0928 566.4510 575.3581 609.8394 615.9723 630.8474 637.5319 653.4140 659.1815 661.9957 675.7284 680.2051 703.1199 713.3933 725.6281 731.4712 742.3425 771.5366 782.3901 791.1940 802.8944 842.8152 846.3721 848.2195 856.9814 860.9592 866.9160 890.6007 896.4865 920.3618 923.6666 931.1382 945.4880 964.3708 972.9057 979.9584 982.6388 990.1504 1006.9165 1010.2297 1010.2862 1014.0234 1040.0890 1042.1178 1057.9617 1080.4618 1086.8766 1117.8973 1124.5303 1152.0990 1174.1323 1177.0453 1178.7607 1190.9214 1197.3333 1207.5680 1213.9461 1216.6232 1217.6383 1223.2485 1250.3443 1261.2160 1275.0827 1280.1967 1282.5022 1296.1279 1301.2880 1321.1619 1337.9779 1357.6867 1382.9118 1391.1996 1394.9599 1398.2139 1411.6185 1437.3814 1438.9958 1451.5660 1482.0927 1483.2782 1502.3737 1525.3323 1543.2845 1569.7425 1572.0440 1572.8309 1579.3599 1580.2061 1585.0803 1602.1079 1615.2216 1616.2589 1618.2168 1633.4778 1645.2952 2965.8881 3009.8006 3069.6004 3099.1620 3120.2238 3127.8771 3138.4811 3142.9261 3146.2886 3152.4787 3154.6553 3157.3053 3167.1129 3174.2763 3182.4801 3379.2122 3510.3544 3576.1941 3664.6173</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="162">6.0945 7.8571 7.5193 7.8496 6.0357 5.6157 5.2720 5.0319 11.9835 7.0640 6.4218 5.7671 5.2409 4.7256 5.2508 7.9672 7.5824 6.0471 6.0205 5.7242 4.4999 2.2663 5.6164 2.5333 4.3320 5.7519 4.9113 2.8939 6.8022 10.5689 10.9584 7.5400 6.0368 8.2642 3.2084 5.9440 4.7306 5.3776 3.7583 4.2922 4.8968 8.9866 3.4824 2.2266 5.1726 4.9003 3.5581 3.2915 1.3176 4.7391 1.2561 4.3958 5.9613 6.5011 6.1532 5.9155 4.8035 1.6650 5.0094 5.5737 5.8943 3.5309 4.3098 3.9987 4.9719 1.5527 5.4658 1.5091 2.6449 3.8236 2.5299 5.5796 1.3384 2.4176 3.0593 2.8466 3.0465 2.1563 2.5887 2.9078 5.4340 1.4009 1.4088 5.5896 1.4420 1.4007 5.5993 1.3669 1.3895 2.8720 2.0394 2.2653 1.8503 3.1744 2.7910 1.4691 2.0158 2.8243 1.0884 1.1350 1.2497 1.6077 1.2536 2.0451 2.2729 2.6812 1.8936 2.0900 2.0074 2.8762 1.9909 2.0804 1.8511 2.1253 2.5982 1.4663 2.8816 2.3658 2.9350 9.2755 6.4774 2.6698 2.5926 2.3264 2.4642 1.1153 2.6012 2.8467 2.5577 12.3679 12.8287 7.5879 7.1520 7.9226 3.1364 1.9340 6.9310 7.7354 8.0568 8.1168 6.2640 7.3828 4.2181 1.0802 1.0620 1.0992 1.0887 1.0878 1.0883 1.0865 1.0964 1.0878 1.0912 1.0949 1.0932 1.0974 1.1004 1.0963 1.0657 1.0447 1.0656 1.1044</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="162">0.0006 0.0013 0.0018 0.0025 0.0024 0.0026 0.0051 0.0072 0.0224 0.0180 0.0232 0.0280 0.0308 0.0359 0.0543 0.1260 0.1278 0.1158 0.1214 0.1200 0.1194 0.0953 0.2520 0.1182 0.2237 0.3454 0.3194 0.1966 0.5013 0.8172 0.8572 0.5970 0.5157 0.7602 0.3097 0.5808 0.4690 0.5636 0.4272 0.5110 0.6057 1.1596 0.4728 0.3205 0.7962 0.7794 0.5887 0.6062 0.2453 0.8959 0.2450 0.9632 1.3326 1.5244 1.4735 1.4881 1.2297 0.4299 1.3477 1.5194 1.7169 1.0588 1.3370 1.2606 1.6143 0.5446 1.9713 0.5566 1.0046 1.6003 1.0678 2.3652 0.5791 1.0558 1.3547 1.3303 1.4426 1.0762 1.3013 1.4854 2.8621 0.7676 0.7857 3.1626 0.8204 0.8091 3.3448 0.8219 0.8356 1.7399 1.2999 1.4495 1.2202 2.1834 1.9425 1.0817 1.5019 2.2087 0.8840 0.9264 1.0231 1.3435 1.0589 1.7570 1.9734 2.3382 1.6542 1.8425 1.8490 2.6955 1.9071 2.0089 1.7939 2.1036 2.5922 1.5079 3.0394 2.5693 3.3071 10.5770 7.4263 3.0752 3.0439 2.8319 3.0064 1.3845 3.3664 3.6901 3.4014 16.9541 18.0021 11.0161 10.4138 11.5474 4.6093 2.8454 10.2600 11.6981 12.3845 12.4927 9.6644 11.6064 6.7275 5.5983 5.6684 6.1020 6.1612 6.2398 6.2733 6.3053 6.3810 6.3446 6.3893 6.4200 6.4210 6.4857 6.5329 6.5422 7.1699 7.5846 8.0297 8.7382</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="162">0.9692 1.0712 2.8203 6.3679 1.1556 3.0781 2.8159 0.2100 0.4310 0.4322 2.9442 1.7974 1.2666 3.1273 0.7838 4.5687 0.1055 3.1257 0.5168 2.6641 1.0001 33.2885 3.3268 29.4614 24.4738 7.1102 11.2745 0.9199 6.2009 9.1417 1.3392 5.9011 1.7327 0.1105 1.9766 5.2362 0.2141 1.6055 23.4023 22.0218 6.1260 0.2142 4.5350 1.0736 0.6617 14.5676 7.9967 32.8182 171.5829 6.2771 94.2054 12.4217 3.7391 4.8951 2.3666 7.6658 9.0940 61.1557 38.3274 2.4880 15.5495 10.2171 24.4393 10.1701 11.6059 74.2000 7.0273 52.6024 13.4556 1.5117 3.6223 22.4116 2.3289 4.2106 4.1571 11.1158 8.4017 2.6046 9.8962 10.9103 7.7643 2.6665 2.4395 19.3511 1.8867 4.2885 15.3124 0.0674 0.5639 7.7774 0.6331 9.0356 1.1879 25.0197 11.3487 5.2834 31.7123 17.2110 4.6772 0.6462 22.9850 20.1646 13.4685 49.9781 23.5738 22.4755 0.1708 53.6792 36.9561 49.0338 41.9394 30.3883 51.1206 8.6415 110.3781 7.0094 94.0214 26.2709 13.9961 3.0698 26.7043 61.4715 2.5577 11.6718 13.9372 7.6146 21.9904 38.6548 67.2587 220.1208 277.1827 5.4182 7.5473 6.4585 17.5119 226.0585 34.9299 28.0767 15.2495 10.2788 9.9207 19.7118 377.0805 25.4312 14.3308 3.3065 20.5750 8.6919 12.0660 3.6496 13.1945 3.7997 5.7179 5.3656 2.6429 19.5447 20.4165 8.1233 527.8177 29.5858 33.9650 61.7412</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="56">8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 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 1</array>
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                        id="a24"
                        x3="0.120819"
                        y3="-3.702846"
                        z3="-1.119228"/>
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                        id="a25"
                        x3="2.958574"
                        y3="3.384909"
                        z3="-0.547361"/>
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                        x3="3.092521"
                        y3="2.357531"
                        z3="-1.52166"/>
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                        x3="1.78516"
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                        z3="0.246699"/>
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                        x3="-3.756932"
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                        z3="2.486374"/>
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                        x3="2.670493"
                        y3="-3.051724"
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                        x3="-5.656802"
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                        id="a31"
                        x3="1.568348"
                        y3="-5.242454"
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                        id="a32"
                        x3="4.046342"
                        y3="4.422985"
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                        y3="-4.369183"
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                        x3="-6.053973"
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                        id="a36"
                        x3="2.535907"
                        y3="-5.468429"
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                        id="a54"
                        x3="2.860505"
                        y3="-6.487916"
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                        id="a55"
                        x3="4.554777"
                        y3="2.040414"
                        z3="0.734957"/>
                  <atom elementType="H"
                        id="a56"
                        x3="6.014392"
                        y3="2.441122"
                        z3="1.640934"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a49" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a50" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a8 a37" order="S"/>
                  <bond atomRefs2="a8 a56" order="S"/>
                  <bond atomRefs2="a8 a55" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a25 a32" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a28 a33" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a29 a34" order="S"/>
                  <bond atomRefs2="a29 a44" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a45" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a46" order="S"/>
                  <bond atomRefs2="a32 a37" order="S"/>
                  <bond atomRefs2="a32 a47" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a51" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a52" order="S"/>
                  <bond atomRefs2="a35 a53" order="S"/>
                  <bond atomRefs2="a36 a54" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">474.3127999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C29H19NO7/c30-20(31)13-14-9-11-15(12-10-14)21(22-24(32)16-5-1-3-7-18(16)26(34)28(22)36)23-25(33)17-6-2-4-8-19(17)27(35)29(23)37/h1-12,21,32-33H,13,30H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,34,35,36,28,29,30,31,26,27,19,20,32,25,12,17,18,21,22,37,9,10,11,13,14,23,24,15,16,8,7,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)(18,19)(22,23)(24,25)(26,27)(28,29)(32,33)(34,35)(36,37)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,31.1,34.1,35.1,36.1,37.1/rA:56OOO1O1O1O1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s1s10;s2s11;s3s10;s4s11;s13;s14;s12;s12;s17;s18;s5s15s21;s6s16s22;;s19s25;s20s25;s17;s18;s21;s22;s25;s28;s29;s30s33;s31s34;s7s8s32;s9;s19;s20;s26;s27;s28;s29;s30;s31;s32;s32;s1;s2;s33;s34;s35;s36;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
