<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000180206</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#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="3.35541"
                        y3="-2.23156"
                        z3="-1.62317"/>
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                        id="a2"
                        x3="4.15763"
                        y3="-4.01155"
                        z3="-0.27419"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.38843"
                        y3="2.40587"
                        z3="-1.04149"/>
                  <atom elementType="O"
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                        x3="0.70995"
                        y3="1.69967"
                        z3="-2.76636"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.41851"
                        y3="1.61702"
                        z3="-1.43608"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-6.50439"
                        y3="1.26554"
                        z3="0.64355"/>
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                        id="a7"
                        x3="4.10919"
                        y3="5.46531"
                        z3="2.05815"/>
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                        x3="-0.8320"
                        y3="-0.85407"
                        z3="-1.34435"/>
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                        x3="0.39344"
                        y3="1.65708"
                        z3="-1.58902"/>
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                        x3="0.66313"
                        y3="-0.81828"
                        z3="-1.2681"/>
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                        x3="1.06164"
                        y3="0.58499"
                        z3="-0.71823"/>
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                        x3="1.21779"
                        y3="-1.91597"
                        z3="-0.39616"/>
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                        z3="-0.89223"/>
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                        z3="0.65316"/>
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                        x3="3.13916"
                        y3="3.26925"
                        z3="-0.73482"/>
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                        x3="3.20085"
                        y3="2.03028"
                        z3="1.35546"/>
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                        x3="-6.61904"
                        y3="1.92704"
                        z3="-0.66109"/>
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                        x3="3.57918"
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                        z3="2.04334"/>
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                        y3="4.37192"
                        z3="1.31522"/>
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                        z3="-3.38216"/>
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                        x3="-0.95941"
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                        x3="5.36544"
                        y3="-2.59208"
                        z3="-1.2065"/>
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                        id="a52"
                        x3="4.50478"
                        y3="-3.82619"
                        z3="-2.32124"/>
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                        y3="3.30198"
                        z3="-1.81191"/>
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                        y3="1.09545"
                        z3="1.90213"/>
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                        z3="-1.18266"/>
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                        id="a56"
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                        z3="-0.48622"/>
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                        id="a57"
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                        y3="5.36784"
                        z3="-0.61303"/>
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                        z3="3.11688"/>
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                        id="a59"
                        x3="4.1786"
                        y3="6.28302"
                        z3="1.50746"/>
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               <bondArray>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a34" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a34" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a7 a59" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a53" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a54" order="S"/>
                  <bond atomRefs2="a34 a56" order="S"/>
                  <bond atomRefs2="a34 a55" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a57" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a58" order="S"/>
               </bondArray>
               <formula concise="C 28 H 22 N 2 O 7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">476.3087999999996</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/C28H22N2O7/c1-29-26-19(7-4-16-11-23-24(12-20(16)26)36-13-35-23)18-8-9-22-28(37-14-34-22)25(18)27(29)21(30(32)33)10-15-2-5-17(31)6-3-15/h2-9,11-12,21,27,31H,10,13-14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,32,33,26,35,36,21,20,25,16,28,27,34,29,24,22,37,14,15,18,11,23,31,30,12,13,10,17,8,9,7,3,4,2,6,5,1/E:(2,3)(5,6)(32,33)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,25.3,26.3,28.3,32.1,33.1/rA:59OOO1O1OOONNCCC3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s8;s9s10;s10;s8;s12;s13s14;s11;s1s12;s13;s8;s14;s15;s18;s2s17;s16;s20s23;s21s22;s18;s22;s1s2;s5s27;s6s28s30;s24;s24;s5s6;s32;s33;s7s35s36;s10;s11;s16;s16;s19;s19;s19;s20;s21;s25;s26;s27;s28;s29;s29;s32;s33;s34;s34;s35;s36;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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            <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-12757.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=000180206.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,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">000180206</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
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                            dataType="xsd:integer"
                            dictRef="x:x"
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                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">16 16 16 16 16 16 16 14 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 1 1 1 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="59">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">0 0 0 0 0 0 0 2 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 1 1 1 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="59">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="65">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 R61 R62 R63 R64 R65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">1 1 2 2 3 4 5 5 6 6 7 7 8 8 8 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 18 18 19 19 19 20 20 21 21 22 22 23 24 24 25 26 27 27 28 28 29 29 30 32 32 33 33 34 34 35 35 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">17 29 23 29 9 9 30 34 31 34 37 59 10 13 19 11 11 12 38 16 39 14 17 15 18 15 20 21 24 40 41 23 22 27 42 43 44 25 45 26 46 26 28 25 32 33 47 48 30 49 31 50 51 52 31 35 53 36 54 55 56 37 57 37 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="65">1.389 1.4688 1.3893 1.4644 1.2132 1.2199 1.3885 1.4622 1.3837 1.4672 1.3748 0.9883 1.4975 1.4524 1.4938 1.5343 1.559 1.5076 1.128 1.5364 1.1237 1.4294 1.3784 1.3979 1.4347 1.4716 1.3988 1.4223 1.5026 1.1141 1.1126 1.4248 1.4245 1.4449 1.1037 1.1036 1.1011 1.4118 1.0917 1.3733 1.091 1.4253 1.444 1.3772 1.4026 1.4069 1.087 1.09 1.3571 1.091 1.3578 1.0857 1.098 1.0981 1.449 1.3963 1.0922 1.3913 1.0904 1.0978 1.0985 1.4017 1.0852 1.4059 1.0876</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="113">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 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="113">17 23 30 31 37 10 10 13 3 3 4 8 8 8 11 11 12 9 9 9 10 10 16 10 10 14 8 8 15 12 12 15 13 13 14 11 11 11 24 24 40 1 1 12 13 13 22 8 8 8 42 42 43 14 14 25 15 15 26 18 18 26 2 2 17 16 16 32 20 20 23 21 21 22 18 18 30 22 22 31 1 1 1 2 2 51 5 5 27 6 6 28 24 24 35 24 24 36 5 5 5 6 6 55 32 32 37 33 33 37 7 7 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="113">1 2 5 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 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 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 34 34 34 35 35 35 36 36 36 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="113">29 29 34 34 59 13 19 19 4 11 11 11 12 38 12 38 38 10 16 39 16 39 39 14 17 17 15 18 18 15 20 20 14 21 21 24 40 41 40 41 41 12 23 23 22 27 27 42 43 44 43 44 44 25 45 45 26 46 46 26 28 28 17 25 25 32 33 33 23 47 47 22 48 48 30 49 49 31 50 50 2 51 52 51 52 52 27 31 31 28 30 30 35 53 53 36 54 54 6 55 56 55 56 56 37 57 57 37 58 58 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="113">105.9674 106.0933 106.4585 106.4574 112.0994 113.6598 112.4055 112.3712 125.5376 117.117 117.3324 107.1394 112.2947 108.4053 110.9371 108.1721 109.7549 108.5085 108.0982 107.3576 112.0993 109.9948 110.6245 120.407 123.2838 116.2727 121.5074 117.3465 121.1004 117.0911 120.7836 122.1073 119.6245 119.2293 121.1445 111.9121 109.9342 109.5154 110.8708 110.0528 104.2805 127.7698 109.9702 122.2572 118.3518 121.1217 120.5158 108.589 109.7603 113.8762 107.3572 109.014 108.0471 122.5045 119.5958 117.8981 120.8358 118.9608 120.2033 119.5563 121.1062 119.3321 109.9481 128.1011 121.9508 120.2153 119.9862 119.7984 116.2294 121.5749 122.1953 120.8798 120.4524 118.6656 116.8186 120.5301 122.6188 116.6754 120.4467 122.8769 108.0061 107.7023 107.833 107.9814 108.0183 117.0012 128.0593 109.3888 122.5518 128.1915 109.516 122.29 120.661 120.0143 119.3239 120.6938 119.8495 119.4566 108.1515 107.9399 108.0275 107.7102 107.7562 116.9745 118.2902 120.4818 121.2266 118.2924 121.9914 119.7157 122.6003 115.1355 122.2639</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="113">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="170">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 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="170">29 29 17 17 17 29 29 23 23 23 34 34 30 30 30 34 34 31 31 31 59 59 13 13 13 19 19 19 10 10 19 19 10 10 10 13 13 13 3 3 3 4 4 4 8 8 8 12 12 12 38 38 38 8 8 11 11 38 38 9 9 9 10 10 10 39 39 39 10 10 17 17 10 10 14 14 8 8 18 18 8 8 15 15 12 12 20 20 12 12 15 15 13 13 14 14 11 11 40 40 41 41 1 1 12 12 13 13 27 27 13 13 22 22 14 14 45 45 15 15 46 46 18 18 28 28 18 18 26 26 2 2 17 17 16 16 33 33 16 16 32 32 18 18 49 49 22 22 50 50 5 5 27 27 24 24 53 53 24 24 54 54 32 32 57 57 33 33 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="170">1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 27 27 27 27 28 28 28 28 30 30 30 30 32 32 32 32 33 33 33 33 35 35 35 35 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="170">17 17 29 29 29 23 23 29 29 29 30 30 34 34 34 31 31 34 34 34 37 37 10 10 10 10 10 10 13 13 13 13 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 15 15 15 15 20 20 20 20 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 27 27 27 27 25 25 25 25 26 26 26 26 26 26 26 26 28 28 28 28 25 25 25 25 32 32 32 32 33 33 33 33 30 30 30 30 31 31 31 31 31 31 31 31 35 35 35 35 36 36 36 36 37 37 37 37 37 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="170">12 23 2 51 52 17 25 1 51 52 27 31 6 55 56 28 30 5 55 56 35 36 11 12 38 11 12 38 15 18 15 18 42 43 44 42 43 44 10 16 39 10 16 39 9 16 39 9 16 39 9 16 39 14 17 14 17 14 17 24 40 41 24 40 41 24 40 41 15 20 15 20 1 23 1 23 14 21 14 21 22 27 22 27 13 21 13 21 25 45 25 45 26 46 26 46 32 33 32 33 32 33 2 25 2 25 26 28 26 28 30 49 30 49 23 47 23 47 22 48 22 48 21 48 21 48 31 50 31 50 20 47 20 47 35 53 35 53 36 54 36 54 5 31 5 31 6 30 6 30 6 28 6 28 37 57 37 57 37 58 37 58 7 36 7 36 7 35 7 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="170">-179.6195 0.9859 -1.2558 -117.6463 115.2463 -0.4583 179.5052 1.0541 117.2628 -115.3275 -178.9271 0.9686 -1.613 -117.8852 114.7595 178.3645 -1.0633 1.6527 118.0741 -114.8957 1.8028 -178.4152 -77.9312 44.1155 165.5442 153.0114 -84.9419 36.4868 -29.1039 148.465 99.971 -82.4601 -65.4275 177.4906 56.2252 164.8484 47.7665 -73.4989 118.6999 -119.5114 -0.1439 -62.5434 59.2453 178.6127 -53.3775 -172.6848 63.7901 -176.2696 64.423 -59.102 63.301 -56.0064 -179.5314 -30.3298 147.3916 89.5314 -92.7472 -150.9829 26.7385 69.6299 -54.0366 -168.0482 -170.8221 65.5114 -48.5002 -47.6512 -171.3177 74.6707 -0.8784 177.6086 -178.7541 -0.2672 2.7692 -177.9037 -179.4224 -0.0952 -3.3386 177.1327 179.1833 -0.3454 -179.143 -0.3278 -1.5636 177.2517 18.8824 -161.5982 -159.583 19.9364 0.498 -179.0177 178.9077 -0.608 1.817 -178.2986 -177.7043 2.1801 -94.6863 85.4561 28.4519 -151.4056 143.2991 -36.5584 -0.3448 179.6891 -179.7789 0.2549 2.0537 -178.7902 -176.7691 2.3871 178.9637 -3.0563 -2.2466 175.7335 -0.3315 179.888 179.1921 -0.5884 -1.3204 179.2236 178.7966 -0.6595 -0.6506 178.815 -179.8218 -0.3562 -0.9992 179.3644 178.1588 -1.4776 -179.9981 -0.2191 -0.0385 179.7405 -179.6652 0.6659 0.1926 -179.4763 179.6409 -0.4468 -0.2172 179.695 -179.2644 0.8524 2.8014 -177.0819 -179.7907 -0.4287 -0.1639 179.1981 0.0637 -179.4043 179.9662 0.4982 -0.1185 -179.6952 179.5527 -0.024 0.1658 179.9152 -179.7468 0.0026 179.8363 0.0697 -0.5903 179.6431 -179.8762 -0.0934 0.3685 -179.8487</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="170">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">354</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">354</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">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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= 35511 NPrTT= 184764 LenC2= 28127 LenP2D= 84059.</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= 414 RedAO= T EigKep= 1.92D-04 NBF= 414</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 414 1.00D-06 EigRej= -1.00D+00 NBFU= 414</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 21 out of a maximum of 354</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="171">0.00088 0.00102 0.00225 0.00251 0.00315 0.00389 0.00663 0.00761 0.01198 0.01429 0.01502 0.01609 0.01636 0.01658 0.01715 0.01732 0.01770 0.01823 0.01859 0.01881 0.01977 0.02005 0.02015 0.02022 0.02032 0.02036 0.02040 0.02048 0.02062 0.02071 0.02076 0.02082 0.02101 0.02102 0.02103 0.02116 0.02137 0.02163 0.02194 0.02205 0.02283 0.02320 0.02673 0.03607 0.04011 0.04574 0.05174 0.05408 0.05752 0.05790 0.06285 0.06394 0.07010 0.07299 0.07410 0.07657 0.09401 0.09890 0.09927 0.11457 0.11520 0.11717 0.11769 0.12724 0.15078 0.15727 0.15772 0.15885 0.15987 0.15994 0.15997 0.16000 0.16000 0.16002 0.16013 0.16017 0.16038 0.16111 0.16131 0.16487 0.16702 0.17940 0.19501 0.21863 0.22007 0.22445 0.22574 0.22936 0.23020 0.23213 0.23675 0.23795 0.24031 0.24217 0.24384 0.24612 0.24778 0.24809 0.24888 0.24939 0.24961 0.24983 0.25105 0.25165 0.25441 0.25739 0.26865 0.27458 0.29016 0.30447 0.30870 0.31205 0.31551 0.32159 0.32310 0.32432 0.32745 0.33133 0.33302 0.33390 0.33602 0.33653 0.33747 0.33812 0.33889 0.33901 0.34564 0.34604 0.34634 0.34728 0.34744 0.34781 0.34845 0.35103 0.35143 0.35175 0.35316 0.35352 0.35567 0.35890 0.36466 0.37491 0.37888 0.38274 0.38571 0.39181 0.39333 0.40880 0.41318 0.41680 0.41883 0.42475 0.43566 0.44299 0.44631 0.44959 0.45169 0.45360 0.45465 0.45726 0.47258 0.47526 0.48023 0.48988 0.49557 0.49918 0.50041 0.51250 0.52591 0.78925 0.96580</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.09398734D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00116999 0.00000092</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000179 0.00000168</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="348">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 R61 R62 R63 R64 R65 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 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 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 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="348">2.69004 2.81375 2.68440 2.80768 2.42089 2.43970 2.67708 2.80389 2.67454 2.80997 2.65839 1.86953 2.79798 2.70956 2.80578 2.90249 2.95260 2.87433 2.08831 2.93059 2.08433 2.71562 2.63491 2.68595 2.72642 2.79707 2.68866 2.70947 2.87413 2.08800 2.08740 2.66237 2.74425 2.72500 2.08690 2.08053 2.10078 2.68073 2.06646 2.62944 2.06899 2.70835 2.72276 2.64063 2.67740 2.68398 2.06477 2.07062 2.60869 2.06214 2.61017 2.06567 2.07790 2.09198 2.69792 2.66793 2.07190 2.66079 2.07357 2.07985 2.08991 2.67426 2.07471 2.67220 2.06720 1.82234 1.82410 1.84130 1.83759 1.93396 2.00863 2.00830 2.05949 2.17628 2.06636 2.04051 1.90855 1.93622 1.88372 1.94734 1.86222 1.92328 1.85747 1.90219 1.82476 1.98342 1.94053 1.94590 2.07283 2.16316 2.04661 2.09371 2.07934 2.11008 2.05400 2.08420 2.14386 2.07900 2.07350 2.12879 1.98281 1.88403 1.85852 1.94028 1.92139 1.87175 2.21833 1.92330 2.13987 2.07474 2.11565 2.09246 1.91415 1.91282 1.95838 1.89322 1.90150 1.88246 2.13509 2.08708 2.06030 2.11802 2.08397 2.08118 2.07587 2.10125 2.10516 1.92671 2.23715 2.11834 2.11310 2.10650 2.06348 2.04149 2.12294 2.11867 2.11139 2.09790 2.07369 2.05208 2.10475 2.12510 2.05290 2.10467 2.12555 1.87208 1.90236 1.90049 1.90455 1.90405 1.97743 2.22774 1.91737 2.13805 2.23316 1.92163 2.12839 2.11397 2.08702 2.08219 2.11934 2.08608 2.07775 1.87577 1.90323 1.90403 1.90150 1.90136 1.97540 2.08653 2.09469 2.10196 2.08327 2.12350 2.07642 2.14538 2.03801 2.09977 -3.01401 0.18920 -0.30316 -2.36301 1.75509 -0.19097 2.99854 0.30381 2.36223 -1.75213 -3.01336 0.13532 -0.22415 -2.28290 1.83485 2.98786 -0.14833 0.22886 2.28873 -1.83188 0.03122 -3.11659 -1.29772 0.85743 2.96608 2.50184 -1.62620 0.48245 -0.54162 2.58879 1.92184 -1.23094 -1.06582 3.14080 1.04998 2.75378 0.67722 -1.41361 2.08979 -2.04792 0.03451 -1.05890 1.08658 -3.11417 -0.93762 -3.03124 1.03943 -3.08618 1.10339 -1.10913 1.09545 -0.99816 3.07250 -0.61789 2.48608 1.51483 -1.66438 -2.70299 0.40098 1.11021 -1.04995 -3.05507 -3.10488 1.01815 -0.98697 -0.89518 -3.05533 1.22273 0.04964 -3.14146 -3.05684 0.03525 0.06586 3.13880 -3.11284 -0.03989 -0.06666 3.13976 3.08632 0.00956 3.08747 -0.08178 -0.06542 3.04851 0.31388 -2.89469 -2.77639 0.29823 -0.00687 -3.10727 3.08255 -0.01785 0.04483 -3.10219 -3.03000 0.10617 -1.64598 1.47955 0.48326 -2.67440 2.55482 -0.60284 0.00083 3.09831 -3.08243 0.01505 0.06841 -3.11878 -3.04590 0.05010 3.12071 -0.07381 -0.04882 3.03984 -0.01831 3.13701 3.08269 -0.04517 -0.04138 3.12200 3.10563 -0.01418 -0.01626 3.10384 -3.11215 0.00795 -0.01528 3.13890 3.07995 -0.04906 3.10369 -0.05160 0.01471 -3.14058 3.12271 -0.01482 -0.00320 -3.14073 -3.12274 0.02427 0.00324 -3.13294 -3.11884 0.01485 0.07634 -3.07315 3.12800 -0.01957 -0.02635 3.10927 0.00873 -3.12784 -3.12621 0.02040 -0.00051 -3.13979 3.13703 -0.00226 0.00046 -3.13985 3.13666 -0.00365 3.13947 0.00431 -0.00444 -3.13960 -3.13982 -0.00427 0.00053 3.13607</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000135 0.000012 0.008193 0.001170</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.191877e-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="65">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 R61 R62 R63 R64 R65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">1 1 2 2 3 4 5 5 6 6 7 7 8 8 8 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 18 18 19 19 19 20 20 21 21 22 22 23 24 24 25 26 27 27 28 28 29 29 30 32 32 33 33 34 34 35 35 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">17 29 23 29 9 9 30 34 31 34 37 59 10 13 19 11 11 12 38 16 39 14 17 15 18 15 20 21 24 40 41 23 22 27 42 43 44 25 45 26 46 26 28 25 32 33 47 48 30 49 31 50 51 52 31 35 53 36 54 55 56 37 57 37 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="65">1.4235 1.489 1.4205 1.4858 1.2811 1.291 1.4167 1.4838 1.4153 1.487 1.4068 0.9893 1.4806 1.4338 1.4848 1.5359 1.5624 1.521 1.1051 1.5508 1.103 1.437 1.3943 1.4213 1.4428 1.4801 1.4228 1.4338 1.5209 1.1049 1.1046 1.4089 1.4522 1.442 1.1043 1.101 1.1117 1.4186 1.0935 1.3914 1.0949 1.4332 1.4408 1.3974 1.4168 1.4203 1.0926 1.0957 1.3805 1.0912 1.3812 1.0931 1.0996 1.107 1.4277 1.4118 1.0964 1.408 1.0973 1.1006 1.1059 1.4152 1.0979 1.4141 1.0939</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="113">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 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="113">17 23 30 31 37 10 10 13 3 3 4 8 8 8 11 11 12 9 9 9 10 10 16 10 10 14 8 8 15 12 12 15 13 13 14 11 11 11 24 24 40 1 1 12 13 13 22 8 8 8 42 42 43 14 14 25 15 15 26 18 18 26 2 2 17 16 16 32 20 20 23 21 21 22 18 18 30 22 22 31 1 1 1 2 2 51 5 5 27 6 6 28 24 24 35 24 24 36 5 5 5 6 6 55 32 32 37 33 33 37 7 7 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="113">1 2 5 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 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 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 34 34 34 35 35 35 36 36 36 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="113">29 29 34 34 59 13 19 19 4 11 11 11 12 38 12 38 38 10 16 39 16 39 39 14 17 17 15 18 18 15 20 20 14 21 21 24 40 41 40 41 41 12 23 23 22 27 27 42 43 44 43 44 44 25 45 45 26 46 46 26 28 28 17 25 25 32 33 33 23 47 47 22 48 48 30 49 49 31 50 50 2 51 52 51 52 52 27 31 31 28 30 30 35 53 53 36 54 54 6 55 56 55 56 56 37 57 57 37 58 58 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="113">104.4122 104.513 105.4987 105.2863 110.8075 115.0862 115.0673 118.0002 124.6919 118.394 116.9128 109.352 110.9371 107.9291 111.5743 106.6972 110.1959 106.4255 108.9872 104.5512 113.6416 111.1843 111.4919 118.7645 123.94 117.2623 119.9609 119.1375 120.8985 117.6855 119.4161 122.8339 119.1177 118.8027 121.9709 113.6065 107.9472 106.4853 111.1699 110.0876 107.2431 127.1009 110.197 122.6054 118.8739 121.2178 119.8894 109.6727 109.5966 112.207 108.4735 108.948 107.8568 122.3319 119.5811 118.0465 121.3537 119.4027 119.2429 118.9385 120.3927 120.6166 110.3921 128.179 121.3721 121.0715 120.6934 118.2289 116.9687 121.6356 121.3909 120.974 120.2009 118.8137 117.5753 120.5935 121.7592 117.6225 120.5886 121.7848 107.2624 108.9971 108.8903 109.1228 109.0939 113.2984 127.6402 109.8571 122.5014 127.9504 110.1012 121.9478 121.1214 119.5777 119.3005 121.4291 119.5238 119.0464 107.4734 109.0473 109.0929 108.948 108.9397 113.1822 119.5494 120.0171 120.4334 119.3624 121.6676 118.9699 122.9214 116.7696 120.308</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="113">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="169">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 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="169">29 29 17 17 17 29 29 23 23 23 34 34 30 30 30 34 34 31 31 31 59 59 13 13 13 19 19 19 10 10 19 19 10 10 10 13 13 13 3 3 3 4 4 4 8 8 8 12 12 12 38 38 38 8 8 11 11 38 38 9 9 9 10 10 10 39 39 39 10 10 17 17 10 10 14 14 8 8 18 18 8 8 15 15 12 12 20 20 12 12 15 15 13 13 14 14 11 11 40 40 41 41 1 1 12 12 13 13 27 27 13 13 22 22 14 14 45 45 15 15 46 46 18 18 28 28 18 18 26 26 2 2 17 17 16 16 33 33 16 16 32 32 18 18 49 49 22 22 50 50 5 5 27 27 24 24 53 53 24 24 54 54 32 32 57 57 33 33 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="169">1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 27 27 27 27 28 28 28 28 30 30 30 30 32 32 32 32 33 33 33 33 35 35 35 35 36 36 36</array>
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="169">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
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                                 id="a1"
                                 x3="3.355407"
                                 y3="-2.23156"
                                 z3="-1.623172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.157626"
                                 y3="-4.011553"
                                 z3="-0.274188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.388427"
                                 y3="2.405872"
                                 z3="-1.041491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.709948"
                                 y3="1.699674"
                                 z3="-2.766358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.418509"
                                 y3="1.617019"
                                 z3="-1.436079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-6.504388"
                                 y3="1.265543"
                                 z3="0.643547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.109193"
                                 y3="5.46531"
                                 z3="2.058147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.832001"
                                 y3="-0.854074"
                                 z3="-1.344348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.393439"
                                 y3="1.657075"
                                 z3="-1.589017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.663129"
                                 y3="-0.818283"
                                 z3="-1.268102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.061645"
                                 y3="0.584988"
                                 z3="-0.718227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.217785"
                                 y3="-1.915973"
                                 z3="-0.396156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.476086"
                                 y3="-1.069749"
                                 z3="-0.060566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.461997"
                                 y3="-2.411979"
                                 z3="0.711115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.849143"
                                 y3="-1.791623"
                                 z3="0.959203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.580427"
                                 y3="0.812975"
                                 z3="-0.762012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.431264"
                                 y3="-2.52688"
                                 z3="-0.629209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.762191"
                                 y3="-0.466662"
                                 z3="0.141143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.326242"
                                 y3="-1.795409"
                                 z3="-2.393689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.947082"
                                 y3="-3.463844"
                                 z3="1.495199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.497892"
                                 y3="-1.921352"
                                 z3="2.218232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.405005"
                                 y3="-0.648951"
                                 z3="1.399211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.914747"
                                 y3="-3.592407"
                                 z3="0.1837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.980757"
                                 y3="2.064815"
                                 z3="-0.033743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.193553"
                                 y3="-4.080027"
                                 z3="1.250791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.742255"
                                 y3="-1.379543"
                                 z3="2.428079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.384372"
                                 y3="0.328728"
                                 z3="-0.892229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.711235"
                                 y3="-0.090266"
                                 z3="1.657413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.464693"
                                 y3="-3.176142"
                                 z3="-1.437078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.610883"
                                 y3="0.83996"
                                 z3="-0.616367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-5.276449"
                                 y3="0.627853"
                                 z3="0.653163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="3.139156"
                                 y3="3.26925"
                                 z3="-0.734817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="3.200846"
                                 y3="2.030279"
                                 z3="1.355456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-6.619039"
                                 y3="1.927044"
                                 z3="-0.661093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="3.517646"
                                 y3="4.436485"
                                 z3="-0.068548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="3.579183"
                                 y3="3.178939"
                                 z3="2.043342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="3.731568"
                                 y3="4.371924"
                                 z3="1.315217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.075488"
                                 y3="-0.916607"
                                 z3="-2.313362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.672282"
                                 y3="0.712408"
                                 z3="0.328098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.93014"
                                 y3="0.8399"
                                 z3="-1.819413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.101133"
                                 y3="-0.066807"
                                 z3="-0.323058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.016453"
                                 y3="-1.414505"
                                 z3="-3.382156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.429477"
                                 y3="-1.821444"
                                 z3="-2.381865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.959413"
                                 y3="-2.826841"
                                 z3="-2.275643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.346472"
                                 y3="-3.838165"
                                 z3="2.326483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.992262"
                                 y3="-2.461769"
                                 z3="3.019871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.556708"
                                 y3="-4.895467"
                                 z3="1.871049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.239103"
                                 y3="-1.493541"
                                 z3="3.391523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.862259"
                                 y3="0.526007"
                                 z3="-1.829641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.195773"
                                 y3="-0.244497"
                                 z3="2.616717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.365441"
                                 y3="-2.592076"
                                 z3="-1.2065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.504778"
                                 y3="-3.826192"
                                 z3="-2.321235">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="2.96089"
                                 y3="3.301984"
                                 z3="-1.811905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="3.073092"
                                 y3="1.095451"
                                 z3="1.902133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-7.480487"
                                 y3="1.489848"
                                 z3="-1.182655">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-6.640197"
                                 y3="3.011331"
                                 z3="-0.486221">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="3.634567"
                                 y3="5.367843"
                                 z3="-0.613027">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="3.753459"
                                 y3="3.176558"
                                 z3="3.11688">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="4.178597"
                                 y3="6.283024"
                                 z3="1.507458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a34" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a34" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a7 a59" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a33" order="S"/>
                           <bond atomRefs2="a24 a32" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a52" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a32 a35" order="S"/>
                           <bond atomRefs2="a32 a53" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a54" order="S"/>
                           <bond atomRefs2="a34 a56" order="S"/>
                           <bond atomRefs2="a34 a55" order="S"/>
                           <bond atomRefs2="a35 a37" order="S"/>
                           <bond atomRefs2="a35 a57" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                           <bond atomRefs2="a36 a58" order="S"/>
                        </bondArray>
                        <formula concise="C 28 H 22 N 2 O 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">476.3087999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C28H22N2O7/c1-29-26-19(7-4-16-11-23-24(12-20(16)26)36-13-35-23)18-8-9-22-28(37-14-34-22)25(18)27(29)21(30(32)33)10-15-2-5-17(31)6-3-15/h2-9,11-12,21,27,31H,10,13-14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,32,33,26,35,36,21,20,25,16,28,27,34,29,24,22,37,14,15,18,11,23,31,30,12,13,10,17,8,9,7,3,4,2,6,5,1/E:(2,3)(5,6)(32,33)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,25.3,26.3,28.3,32.1,33.1/rA:59OOO1O1OOONNCCC3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s8;s9s10;s10;s8;s12;s13s14;s11;s1s12;s13;s8;s14;s15;s18;s2s17;s16;s20s23;s21s22;s18;s22;s1s2;s5s27;s6s28s30;s24;s24;s5s6;s32;s33;s7s35s36;s10;s11;s16;s16;s19;s19;s19;s20;s21;s25;s26;s27;s28;s29;s29;s32;s33;s34;s34;s35;s36;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1238810 0.0779531 0.0583622</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="125">-18.78877 -18.78849 -14.20322 -14.01503 -10.02929 -10.01966 -9.97833 -9.97753 -9.97106 -9.96983 -9.96342 -9.95880 -9.95489 -9.93676 -9.92821 -9.92416 -9.92036 -9.91855 -9.91702 -9.91628 -9.91314 -9.91291 -9.90798 -9.90738 -9.90493 -9.90400 -9.90353 -9.90252 -9.90227 -9.90148 -9.90022 -9.89826 -1.16054 -1.05886 -1.04956 -0.99210 -0.97913 -0.97210 -0.96328 -0.87397 -0.80650 -0.80290 -0.78840 -0.76686 -0.75786 -0.72476 -0.71548 -0.70529 -0.69092 -0.68747 -0.68434 -0.66707 -0.64593 -0.63903 -0.62099 -0.61924 -0.59607 -0.59126 -0.57042 -0.56877 -0.56475 -0.56016 -0.54221 -0.52514 -0.51533 -0.50673 -0.49698 -0.49350 -0.48711 -0.48561 -0.48315 -0.47618 -0.47597 -0.46918 -0.45553 -0.44729 -0.44489 -0.43351 -0.43213 -0.42348 -0.42177 -0.41764 -0.41019 -0.40317 -0.39785 -0.39076 -0.39031 -0.38454 -0.38169 -0.38107 -0.37423 -0.37157 -0.36960 -0.36497 -0.35792 -0.35487 -0.35228 -0.34522 -0.33866 -0.33450 -0.33275 -0.33199 -0.32904 -0.32854 -0.32311 -0.31884 -0.31546 -0.31300 -0.30700 -0.29877 -0.29707 -0.29267 -0.28602 -0.26698 -0.25787 -0.25445 -0.24487 -0.23252 -0.22990 -0.22653 -0.20376 -0.20186 -0.19096 -0.18226 -0.17331</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="284">-0.09466 -0.06837 -0.05161 -0.04409 -0.03682 -0.02156 -0.01445 -0.00170 0.02300 0.03477 0.03487 0.04325 0.05640 0.05785 0.06743 0.07284 0.07904 0.08278 0.08361 0.08755 0.09556 0.09860 0.09903 0.10504 0.10857 0.11239 0.11955 0.12148 0.12457 0.13389 0.13478 0.14353 0.14612 0.14925 0.15341 0.15463 0.15851 0.16213 0.16271 0.16605 0.17578 0.17768 0.17773 0.18314 0.18434 0.18524 0.19255 0.19730 0.20388 0.20772 0.20956 0.21740 0.21990 0.22021 0.22418 0.22579 0.23177 0.23589 0.23824 0.24123 0.24534 0.24867 0.25125 0.25246 0.25793 0.26572 0.26774 0.27775 0.28215 0.28510 0.28716 0.29087 0.29404 0.30128 0.30467 0.30924 0.31298 0.31529 0.31646 0.32176 0.32580 0.32808 0.33259 0.33419 0.33972 0.34066 0.34224 0.34836 0.35255 0.35460 0.35677 0.36095 0.36446 0.36801 0.37072 0.37197 0.37363 0.38065 0.38292 0.38814 0.39128 0.39289 0.39911 0.40205 0.40422 0.40805 0.41368 0.41681 0.41835 0.42226 0.42333 0.42832 0.43253 0.43870 0.44167 0.44373 0.45157 0.45970 0.46634 0.47451 0.47963 0.48686 0.48912 0.49377 0.50015 0.50198 0.50552 0.51562 0.51819 0.51908 0.52956 0.53830 0.54454 0.55104 0.55691 0.56646 0.57050 0.57703 0.58430 0.58953 0.59194 0.60618 0.61567 0.61872 0.62046 0.63312 0.63540 0.64687 0.65369 0.66114 0.66342 0.66862 0.67251 0.68405 0.68903 0.70181 0.70347 0.71281 0.72319 0.72538 0.72774 0.73435 0.74804 0.75312 0.75411 0.76217 0.77078 0.77860 0.78561 0.79122 0.79813 0.80454 0.81235 0.81557 0.82071 0.82657 0.83847 0.84642 0.84949 0.85976 0.87251 0.87904 0.89089 0.89605 0.91199 0.91716 0.92598 0.93702 0.93886 0.95399 0.96007 0.96439 0.97163 0.98294 0.98515 0.99553 1.00333 1.00892 1.02238 1.02615 1.03608 1.03908 1.04625 1.06059 1.06850 1.07789 1.08526 1.09549 1.09979 1.10937 1.11982 1.13216 1.14289 1.14902 1.15514 1.15875 1.16645 1.17732 1.19048 1.19632 1.20286 1.22125 1.22644 1.24179 1.25729 1.27237 1.29172 1.30178 1.32759 1.35339 1.36473 1.37339 1.40119 1.40637 1.41444 1.45515 1.45998 1.47465 1.51830 1.63598 1.70361 1.72743 1.77301 1.77901 1.78948 1.79848 1.83248 22.26464 22.33534 22.41202 22.45197 22.46142 22.48203 22.52339 22.55407 22.56161 22.57877 22.58295 22.58968 22.60409 22.60998 22.64315 22.65399 22.69160 22.70123 22.71373 22.72359 22.73930 22.74645 22.75137 22.79053 22.79433 22.80019 22.82129 22.85242 31.31052 31.61304 41.50279 41.52494 41.53217 41.53680 41.55279 41.55681 41.60807</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="414">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414</array>
                     <array dataType="xsd:string"
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                                 z3="-1.178012">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.108495"
                                 y3="0.560704"
                                 z3="-0.578459">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.25234"
                                 y3="-1.97517"
                                 z3="-0.352238">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.456165"
                                 y3="-1.094109"
                                 z3="-0.027282">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.489738"
                                 y3="-2.449422"
                                 z3="0.769643">
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                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.829025"
                                 y3="-1.824944"
                                 z3="1.018089">
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                           </atom>
                           <atom elementType="C"
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                                 x3="2.638976"
                                 y3="0.810932"
                                 z3="-0.577129">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.444427"
                                 y3="-2.638515"
                                 z3="-0.640448">
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                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.770974"
                                 y3="-0.527316"
                                 z3="0.150406">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.291151"
                                 y3="-1.61537"
                                 z3="-2.468667">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.993053"
                                 y3="-3.526149"
                                 z3="1.551714">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.531711"
                                 y3="-2.001685"
                                 z3="2.255324">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.483714"
                                 y3="-0.784091"
                                 z3="1.389335">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.931383"
                                 y3="-3.700982"
                                 z3="0.146282">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.038884"
                                 y3="2.136294"
                                 z3="0.052711">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.226874"
                                 y3="-4.163019"
                                 z3="1.261093">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.825558"
                                 y3="-1.519884"
                                 z3="2.428323">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.366745"
                                 y3="0.310185"
                                 z3="-0.861046">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.809821"
                                 y3="-0.257636"
                                 z3="1.589979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.352081"
                                 y3="-3.447689"
                                 z3="-1.642754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.638459"
                                 y3="0.792081"
                                 z3="-0.624011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-5.356257"
                                 y3="0.504977"
                                 z3="0.576241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="3.23159"
                                 y3="3.294269"
                                 z3="-0.740592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="3.210137"
                                 y3="2.248678"
                                 z3="1.458164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-6.61834"
                                 y3="1.979342"
                                 z3="-0.671654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="3.580742"
                                 y3="4.530383"
                                 z3="-0.154658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="3.55814"
                                 y3="3.473205"
                                 z3="2.059809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="3.740955"
                                 y3="4.617023"
                                 z3="1.248729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.110383"
                                 y3="-0.858252"
                                 z3="-2.203633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.674792"
                                 y3="0.70363"
                                 z3="0.425551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.996316"
                                 y3="0.740957"
                                 z3="-1.62033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.093088"
                                 y3="-0.026891"
                                 z3="-0.01857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.959456"
                                 y3="-1.095823"
                                 z3="-3.384976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.391941"
                                 y3="-1.619989"
                                 z3="-2.449313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.946464"
                                 y3="-2.671547"
                                 z3="-2.507695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.400086"
                                 y3="-3.910483"
                                 z3="2.386262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.043282"
                                 y3="-2.530822"
                                 z3="3.080049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.604701"
                                 y3="-4.98636"
                                 z3="1.871993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.351853"
                                 y3="-1.681562"
                                 z3="3.375678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.804401"
                                 y3="0.588048"
                                 z3="-1.753999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.350216"
                                 y3="-0.451048"
                                 z3="2.520275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.369098"
                                 y3="-3.036092"
                                 z3="-1.715759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.108502"
                                 y3="-4.159575"
                                 z3="-2.454787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="3.104284"
                                 y3="3.232765"
                                 z3="-1.82784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="3.074139"
                                 y3="1.363335"
                                 z3="2.091969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-7.526311"
                                 y3="1.786521"
                                 z3="-1.263053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-6.521826"
                                 y3="3.034124"
                                 z3="-0.353519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="3.72401"
                                 y3="5.416717"
                                 z3="-0.786518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="3.69259"
                                 y3="3.563817"
                                 z3="3.141639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="4.172826"
                                 y3="6.556046"
                                 z3="1.260877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a34" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a34" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a7 a59" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a33" order="S"/>
                           <bond atomRefs2="a24 a32" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a52" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a32 a35" order="S"/>
                           <bond atomRefs2="a32 a53" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a54" order="S"/>
                           <bond atomRefs2="a34 a56" order="S"/>
                           <bond atomRefs2="a34 a55" order="S"/>
                           <bond atomRefs2="a35 a37" order="S"/>
                           <bond atomRefs2="a35 a57" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                           <bond atomRefs2="a36 a58" order="S"/>
                        </bondArray>
                        <formula concise="C 28 H 22 N 2 O 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">476.3087999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C28H22N2O7/c1-29-26-19(7-4-16-11-23-24(12-20(16)26)36-13-35-23)18-8-9-22-28(37-14-34-22)25(18)27(29)21(30(32)33)10-15-2-5-17(31)6-3-15/h2-9,11-12,21,27,31H,10,13-14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,32,33,26,35,36,21,20,25,16,28,27,34,29,24,22,37,14,15,18,11,23,31,30,12,13,10,17,8,9,7,3,4,2,6,5,1/E:(2,3)(5,6)(32,33)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,25.3,26.3,28.3,32.1,33.1/rA:59OOO1O1OOONNCCC3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s8;s9s10;s10;s8;s12;s13s14;s11;s1s12;s13;s8;s14;s15;s18;s2s17;s16;s20s23;s21s22;s18;s22;s1s2;s5s27;s6s28s30;s24;s24;s5s6;s32;s33;s7s35s36;s10;s11;s16;s16;s19;s19;s19;s20;s21;s25;s26;s27;s28;s29;s29;s32;s33;s34;s34;s35;s36;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1175710 0.0771494 0.0563064</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= 381 381 381 383 383 MxSgAt= 59 MxSgA2= 59.</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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= 35511 NPrTT= 184764 LenC2= 27892 LenP2D= 83166.</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= 414 RedAO= T EigKep= 2.03D-04 NBF= 414</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 414 1.00D-06 EigRej= -1.00D+00 NBFU= 414</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= 378 380 380 381 382 MxSgAt= 59 MxSgA2= 59.</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">-1713.37031085219</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1713.40899084194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038679989759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1713.85280115552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.443810313579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1713.73918021823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.113620937296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1713.89449418252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.155313964294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1713.94245532424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047961141717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1713.95140943095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008954106712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1713.95240281478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000993383827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1713.95249837357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000095558796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1713.95250134238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002968806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1713.95271626053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000214918154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1713.95276036704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044106505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1713.95275413640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006230642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1713.95276091644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006780040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1713.95276117122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000254786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1713.95276118798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1713.95276118867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1713.95276118880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1713.95276118884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</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">-1713.95276119</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.707662611996e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.201241622180e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.585742408107e+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=      537824 IEndB=      537824 NGot=   402653184 MDV=   402303811</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402303811 LenY=   402131974</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">4.39761943e-01 -8.54925735e-01 -1.08301092e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="59">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="59">8 8 8 8 8 8 8 7 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 1 1 1 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">0.002731656 0.010175266 -0.014144023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012520903 -0.011261787 0.003934121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.063278208 0.059607126 0.044457632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025834946 -0.000375394 -0.090443492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000512176 0.005792342 -0.013702090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014781973 0.003305655 0.008738527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007276664 0.022457054 0.012722962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002660309 -0.016229703 -0.000386185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029302380 -0.053732649 0.045404519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006396558 0.010241905 -0.010343337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006709159 -0.015121745 0.010753811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001952048 -0.001614735 -0.000474531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002299301 0.014075774 -0.010853566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008370429 0.008952377 -0.004591812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007698659 -0.003518837 0.003573628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010904285 -0.007591669 -0.005709656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000808740 -0.017142848 0.016116451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006375787 0.002363623 -0.011924360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004507550 0.009126438 -0.006978152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000519867 -0.007512438 0.010971631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008302849 -0.006741249 0.002736803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012370581 -0.001852916 0.013381937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008099468 0.014150914 -0.009391202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002146902 -0.006906528 -0.005629934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003555715 -0.004150560 0.007385682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009414734 0.002650521 0.003953362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016020842 -0.007407981 -0.002523578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011704009 -0.008003071 0.006550798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005801243 -0.000568003 -0.004051084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010375160 -0.003806788 0.019621112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009907649 0.002949260 -0.020053444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001390121 0.000248845 -0.007435366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001384073 -0.004883572 0.002157739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005597022 0.003812458 -0.001440021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000621002 -0.000425993 0.001007518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000206511 0.000622685 0.001416076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000149695 -0.002659374 0.002462829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006056618 0.003025343 0.011452525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001483888 0.001797039 -0.013391194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005669221 0.000745399 0.003406079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006266725 0.004342851 0.000567889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000949645 -0.000807928 -0.001128601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000834766 0.000440197 0.001387467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002717936 -0.005347706 0.002599814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000876051 -0.001121983 0.000084524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000173708 -0.000176224 0.002611031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001738903 -0.002815612 0.001504109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001729284 -0.000106736 0.003479570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000553909 -0.000039365 0.000555341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002393903 -0.000149917 0.003974650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005741805 -0.001269123 -0.005148490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006670755 0.000204863 -0.003782686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000101561 -0.001062838 -0.002847208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000112884 -0.004238554 0.001588266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005313594 0.005211602 -0.001959810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006156338 0.003296498 -0.002690166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001262179 0.007474317 -0.003203357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001068356 0.001448046 0.003645145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000108931 0.000125425 0.000023801</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.090443492</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013574789</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">-1713.98046829110</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1713.98050591819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037627089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1713.98050456145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001356742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1713.98050602935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001467906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1713.98050622404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000194686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1713.98050630283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000078789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1713.98050630798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1713.98050630843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1713.98050630835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000084</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">-1713.98050631</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.706033766684e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.191571450769e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.538407547579e+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=      537824 IEndB=      537824 NGot=   402653184 MDV=   402303811</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402303811 LenY=   402131974</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="414">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414</array>
                     <array dataType="xsd:string" dictRef="x:label" size="414">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="414">-18.823766 -18.821434 -18.815084 -18.813512 -18.797693 -18.795083 -18.792145 -14.197072 -14.019965 -10.028311 -10.020034 -9.980200 -9.979349 -9.974207 -9.972822 -9.968147 -9.963160 -9.962692 -9.945460 -9.933749 -9.931329 -9.926637 -9.924912 -9.923897 -9.922964 -9.919499 -9.919475 -9.915074 -9.915024 -9.913291 -9.911123 -9.909722 -9.908228 -9.908175 -9.907878 -9.905464 -9.904021 -1.102985 -1.039797 -1.032749 -0.969406 -0.955887 -0.949456 -0.949221 -0.879380 -0.803428 -0.800517 -0.784651 -0.765260 -0.756414 -0.721922 -0.713191 -0.703889 -0.690237 -0.684355 -0.680042 -0.666643 -0.647740 -0.637445 -0.624524 -0.619649 -0.597936 -0.587266 -0.572605 -0.565966 -0.564950 -0.554433 -0.544414 -0.527413 -0.511656 -0.506390 -0.493468 -0.487070 -0.484793 -0.479434 -0.473074 -0.469125 -0.466105 -0.459107 -0.452993 -0.449966 -0.445236 -0.434804 -0.431013 -0.422813 -0.421142 -0.417098 -0.408923 -0.403479 -0.399075 -0.393139 -0.390510 -0.385450 -0.382077 -0.377874 -0.373958 -0.370575 -0.369341 -0.362366 -0.357866 -0.356347 -0.353208 -0.347866 -0.342743 -0.338013 -0.331978 -0.331178 -0.328081 -0.322874 -0.320938 -0.318592 -0.313641 -0.311492 -0.310933 -0.300956 -0.297016 -0.293813 -0.285406 -0.265093 -0.259750 -0.256477 -0.245857 -0.233361 -0.228751 -0.228643 -0.207789 -0.205620 -0.195074 -0.185804 -0.172092 -0.118863 -0.075655 -0.057914 -0.049957 -0.040607 -0.027980 -0.020074 -0.006743 0.015629 0.024843 0.032931 0.038238 0.049991 0.050228 0.056210 0.064206 0.070250 0.072981 0.082570 0.086244 0.092231 0.096442 0.100061 0.100253 0.104305 0.106250 0.114947 0.117064 0.119852 0.126522 0.131583 0.136868 0.140635 0.142211 0.144252 0.148894 0.153191 0.154007 0.155575 0.160967 0.168223 0.169096 0.171124 0.174001 0.176728 0.180458 0.183053 0.188043 0.192649 0.196390 0.200656 0.203556 0.209749 0.215368 0.217372 0.220696 0.227659 0.229883 0.235569 0.235894 0.242364 0.244046 0.245397 0.248639 0.250431 0.256015 0.262719 0.268292 0.272313 0.275224 0.283517 0.284428 0.286625 0.288806 0.294304 0.300416 0.302796 0.308632 0.310061 0.315655 0.318092 0.322245 0.326774 0.330777 0.333509 0.333812 0.337380 0.339530 0.348037 0.349202 0.349550 0.357646 0.358841 0.364323 0.365173 0.366988 0.370751 0.372600 0.375863 0.383768 0.385614 0.389427 0.392178 0.393760 0.396804 0.404506 0.405493 0.407985 0.411823 0.413631 0.414065 0.418458 0.424200 0.431510 0.433070 0.435232 0.443244 0.448386 0.454757 0.463113 0.471778 0.476859 0.480534 0.486324 0.489504 0.495435 0.502017 0.506559 0.508454 0.515958 0.522333 0.527531 0.535125 0.543296 0.551906 0.554877 0.560602 0.568693 0.575640 0.578333 0.580671 0.600075 0.602758 0.605682 0.609830 0.621847 0.623563 0.637686 0.641146 0.648453 0.651868 0.657359 0.661242 0.669576 0.681689 0.696118 0.700602 0.710506 0.711329 0.715867 0.721244 0.734307 0.746076 0.748462 0.752730 0.761480 0.763936 0.772420 0.773155 0.788745 0.798391 0.801327 0.809943 0.816505 0.821960 0.833178 0.834218 0.844042 0.851739 0.857559 0.869837 0.874476 0.887355 0.903687 0.907997 0.912523 0.919764 0.929381 0.937644 0.948586 0.951556 0.961481 0.965430 0.973109 0.977419 0.993566 0.999412 1.005035 1.013498 1.015030 1.030880 1.036976 1.038725 1.049194 1.058293 1.065212 1.072126 1.074907 1.094243 1.106007 1.118816 1.126364 1.140306 1.148460 1.156772 1.160137 1.171064 1.177267 1.183936 1.189371 1.194924 1.200275 1.215050 1.229983 1.248006 1.268328 1.285808 1.290917 1.305098 1.342938 1.352759 1.359398 1.390785 1.396027 1.415156 1.444739 1.452501 1.471006 1.503845 1.614818 1.681242 1.718667 1.743521 1.749311 1.758022 1.773782 1.794009 22.257932 22.329837 22.404166 22.448106 22.455506 22.478252 22.517343 22.555941 22.563173 22.572373 22.575741 22.584748 22.590579 22.603292 22.638134 22.643432 22.684190 22.688768 22.700582 22.704278 22.722356 22.730841 22.736153 22.774936 22.780347 22.781672 22.803003 22.825564 31.310595 31.600229 41.476143 41.518664 41.522912 41.527819 41.543737 41.549303 41.559035</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="414">29.116231 29.116333 29.116290 29.116226 29.116591 29.116682 29.116976 22.047426 22.047216 15.959494 15.959465 15.951573 15.953369 15.953371 15.953182 15.957447 15.955996 15.956584 15.953381 15.952019 15.953340 15.954745 15.956939 15.953785 15.953099 15.952570 15.954647 15.953371 15.955374 15.955119 15.952937 15.954674 15.954522 15.955274 15.953738 15.953768 15.954619 2.513011 2.302228 2.308979 2.582506 2.810836 2.835509 2.816728 1.704779 1.573981 1.550470 1.526717 1.611193 1.619494 1.693079 1.655064 1.687193 1.728505 1.738625 1.604347 1.682330 1.667506 1.732126 1.826430 1.873255 1.606121 1.705643 1.746102 1.531698 1.582108 1.798676 1.774000 1.704123 1.740125 1.851601 1.443172 1.537491 1.388993 1.531611 1.572839 1.528973 1.241469 1.654920 1.530119 1.666827 1.499766 1.444572 2.126851 1.528379 1.503097 1.475463 1.467268 1.532072 1.472928 1.426653 1.396698 1.432507 1.500060 1.206201 1.345725 1.513439 1.180724 1.185488 1.548985 1.347383 1.371120 1.409808 1.469696 2.182643 1.395359 1.635615 2.222392 1.758000 1.748614 1.773970 2.034913 1.977754 1.849081 1.588984 1.373684 1.705324 1.532312 2.257469 1.556545 1.457682 2.231942 2.491373 1.530351 1.256046 1.680001 1.811571 1.666525 1.831205 1.662768 2.772007 1.628959 1.559102 1.621695 1.374647 1.650640 1.679971 1.608038 2.120700 2.133762 1.484215 2.326931 2.176053 2.367961 2.235637 2.280827 1.916396 1.969412 1.378055 1.271457 1.610104 1.521897 1.345116 1.381755 1.287682 1.764110 1.396591 1.398514 1.382028 1.841141 1.521153 1.726866 1.362890 1.634957 1.559179 1.449132 1.347538 1.613398 1.414915 1.493907 1.659421 1.772367 1.553074 1.777953 1.670334 1.602295 1.835681 1.829774 1.782979 2.383680 2.405743 1.872506 2.007263 1.399168 1.294268 1.353707 1.422392 1.274338 1.287566 1.625147 1.613053 1.799105 1.526538 1.666597 1.566348 1.762026 1.755071 1.807761 1.852525 1.774944 2.167575 1.611802 1.600235 1.739470 1.727186 1.602593 1.589587 1.695152 1.571071 1.700869 1.525313 1.448424 1.768427 1.751324 1.723927 1.646753 1.934266 1.890812 1.651936 1.754678 1.768875 1.913177 1.970962 2.064717 1.948821 1.730734 1.725109 1.859974 1.856967 1.890658 2.036923 1.884918 1.973556 1.854138 1.970553 1.913305 1.928928 1.957256 1.939315 1.884850 2.106519 2.069993 1.881733 1.967639 1.941910 1.914688 2.115678 2.177393 2.360390 2.117317 2.145574 1.820238 2.295375 1.950581 2.190981 1.951786 2.145895 1.919958 1.924111 1.932706 1.964724 2.152682 2.352295 2.004693 2.212776 2.053572 2.205647 2.489228 2.423933 2.391275 2.289931 2.680129 2.762762 2.363960 2.317656 2.645107 2.948889 2.579695 2.617408 2.888793 2.259666 2.674389 2.600953 2.295322 2.364427 2.317218 2.516590 2.448054 2.338453 2.149313 2.406823 2.308994 2.380298 2.368021 2.391859 2.452019 2.458076 2.271521 2.485471 2.313150 2.409389 2.383904 2.607942 2.657448 2.560668 2.574080 2.576081 2.519734 2.561871 2.852854 2.380032 2.574472 2.631174 2.740625 2.792939 2.657304 2.784136 2.681704 2.812771 2.844730 2.892969 2.880254 2.747599 2.871136 2.852174 2.831732 2.790311 2.719949 2.910855 2.707743 2.801147 2.963936 2.891566 3.046178 2.790600 2.832343 2.628976 2.642108 2.808445 2.773009 2.830538 2.902360 2.942024 2.810202 2.892138 2.749632 2.847242 2.801689 2.848492 2.875537 2.805904 2.815502 2.892204 3.055656 3.091983 3.109250 3.154535 2.942732 2.994021 3.066551 3.097259 2.931162 2.884193 3.075395 3.384131 2.998307 2.962902 2.996181 3.364941 4.376909 4.889785 5.071433 5.262691 5.334558 5.352385 5.496364 5.498688 57.409096 57.406170 57.405850 57.394260 57.392081 57.403235 57.411823 57.404706 57.398589 57.408142 57.407340 57.403729 57.402102 57.410028 57.407267 57.399718 57.397329 57.402424 57.405124 57.396967 57.399249 57.401439 57.404271 57.399426 57.387386 57.390990 57.392695 57.384890 80.069260 80.069556 105.848135 105.845659 105.844026 105.844646 105.838154 105.838068 105.839241</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.706033766684D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT35573.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Oct  6 10:00:30 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="414">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="414">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   N  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|57  H  1S|2S|58  H  1S|2S|59  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="414">1.13233 0.85930 0.94735 0.90808 1.03140 1.20691 1.19606 0.21144 0.38002 0.38400 1.13234 0.85930 0.95052 0.89950 1.10184 1.22033 1.11109 0.29902 0.39086 0.27784 1.13261 0.85891 0.98213 0.92776 0.99665 1.07727 1.27289 0.26179 0.29251 0.37477 1.13259 0.85893 0.97924 0.91660 1.16448 1.24268 0.94577 0.37753 0.40886 0.18470 1.13234 0.85930 0.95088 0.89846 1.03123 1.23252 1.16944 0.20736 0.38826 0.37279 1.13234 0.85930 0.95046 0.89702 1.12207 1.20801 1.10434 0.32032 0.36265 0.28856 1.13226 0.85948 0.94622 0.88937 1.29578 0.99628 1.18151 0.51126 0.20637 0.40986 1.15937 0.83075 0.81745 0.86506 0.91662 1.15872 0.93834 0.11665 0.37090 0.06659 1.15956 0.83054 0.90747 0.54540 0.97869 1.00152 0.98214 0.18384 0.19479 0.04924 1.17433 0.81387 0.71850 0.72214 0.79479 0.86686 0.93828 0.07733 0.06647 0.22321 1.17446 0.81376 0.74143 0.61146 0.87938 0.80214 0.88121 0.05802 0.03083 0.13658 1.17423 0.81369 0.74348 0.38660 0.88901 0.87755 0.87588 -0.00666 0.03497 -0.09287 1.17431 0.81358 0.75053 0.42154 0.89501 0.84796 0.84427 0.05919 0.16354 -0.03156 1.17428 0.81370 0.74690 0.46696 0.89058 0.86918 0.87050 -0.04251 -0.03882 -0.04486 1.17424 0.81371 0.74508 0.45807 0.89409 0.83160 0.91934 -0.04213 0.12678 -0.22128 1.17419 0.81405 0.71503 0.73633 0.84821 0.91160 0.93965 0.11292 0.14711 0.23691 1.17429 0.81369 0.76331 0.38256 0.89359 0.90057 0.80025 0.05523 0.15234 0.11519 1.17428 0.81371 0.74767 0.46932 0.90249 0.82814 0.89776 -0.03868 0.09948 -0.15099 1.17427 0.81419 0.73195 0.72299 0.93999 0.88442 0.85679 0.21660 0.17305 0.16583 1.17430 0.81399 0.74515 0.56270 0.89317 0.86278 0.88299 0.14026 0.12214 0.19667 1.17431 0.81394 0.74603 0.56062 0.90967 0.82287 0.91058 0.15379 0.22461 0.12105 1.17430 0.81378 0.75053 0.47088 0.88893 0.82611 0.90815 -0.11172 0.12754 -0.29461 1.17433 0.81385 0.77043 0.31012 0.77605 0.88104 0.92700 0.02256 0.14189 0.04615 1.17431 0.81393 0.74933 0.38739 0.80611 0.89947 0.90961 0.19224 -0.19095 -0.25681 1.17428 0.81409 0.74381 0.55181 0.89389 0.88651 0.87370 0.11337 0.19512 0.14316 1.17432 0.81393 0.74681 0.57713 0.90734 0.81677 0.91526 0.21007 0.21118 0.16711 1.17424 0.81396 0.74235 0.55841 0.89507 0.83536 0.93297 0.09995 0.17812 0.25847 1.17424 0.81400 0.74091 0.56238 0.89643 0.84290 0.92598 0.17457 0.23187 0.21268 1.17458 0.81394 0.77904 0.61157 0.85506 0.81085 0.84552 0.09011 0.12521 0.11318 1.17435 0.81381 0.77124 0.33048 0.92095 0.82293 0.83453 -0.01865 0.13635 0.04287 1.17435 0.81384 0.77303 0.31693 0.76982 0.85722 0.95214 0.03626 0.11826 0.02052 1.17437 0.81400 0.75266 0.54575 0.77246 0.91173 0.94177 0.22590 0.04110 0.20876 1.17436 0.81400 0.75177 0.53832 0.77381 0.93201 0.92188 0.23366 0.18725 0.05769 1.17458 0.81395 0.77950 0.60933 0.83811 0.96399 0.71117 0.08735 0.16538 0.07586 1.17428 0.81411 0.74440 0.52218 0.82163 0.93314 0.90197 0.26432 0.19937 0.04349 1.17431 0.81409 0.74942 0.53227 0.80079 0.90200 0.94198 0.23272 0.04293 0.17612 1.17444 0.81402 0.77891 0.29628 0.80637 0.82754 0.91226 0.17614 -0.04150 -0.04574 0.50169 0.21653 0.50281 0.19125 0.50535 0.24879 0.50870 0.23855 0.51361 0.24786 0.51222 0.23296 0.51467 0.25723 0.51811 0.24479 0.52002 0.25426 0.51330 0.22906 0.51954 0.23664 0.50776 0.19074 0.51436 0.21814 0.51651 0.24030 0.51653 0.24104 0.51680 0.23256 0.51902 0.24043 0.51659 0.24316 0.51613 0.24112 0.51822 0.25384 0.51396 0.23105 0.48455 0.16129</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="59">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">O O O O O O O N 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 H H H H H H H H H H H H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
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                     </list>
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                  </module>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.87760527e-01 -9.21792035e-01 -2.25878125e-01</array>
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                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C28H22N2O7)]</scalar>
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                         size="3"
                         units="nonsi:debye">0.3877605 -0.921792 -0.2258781</array>
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               </module>
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                        id="a1"
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               <bondArray>
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                  <bond atomRefs2="a2 a23" order="S"/>
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                  <bond atomRefs2="a9 a11" order="S"/>
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                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
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                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a53" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a54" order="S"/>
                  <bond atomRefs2="a34 a56" order="S"/>
                  <bond atomRefs2="a34 a55" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">476.3087999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C28H22N2O7/c1-29-26-19(7-4-16-11-23-24(12-20(16)26)36-13-35-23)18-8-9-22-28(37-14-34-22)25(18)27(29)21(30(32)33)10-15-2-5-17(31)6-3-15/h2-9,11-12,21,27,31H,10,13-14H2,1H3">
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         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000180206</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">171</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C28H22N2O7)]</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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                        z3="-0.33335"/>
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                        x3="-0.4001"
                        y3="2.43105"
                        z3="-0.89083"/>
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                        y3="1.65252"
                        z3="-2.69923"/>
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                        y3="1.60382"
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                        z3="-1.4482"/>
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                        x3="0.7004"
                        y3="-0.82322"
                        z3="-1.17801"/>
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                        id="a11"
                        x3="1.1085"
                        y3="0.5607"
                        z3="-0.57846"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.25234"
                        y3="-1.97517"
                        z3="-0.35224"/>
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                        x3="-1.45617"
                        y3="-1.09411"
                        z3="-0.02728"/>
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                        id="a15"
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                        z3="-0.57713"/>
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                        x3="-2.77097"
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                        z3="-2.46867"/>
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                        y3="-3.52615"
                        z3="1.55171"/>
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                        z3="1.38934"/>
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                        x3="3.03888"
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                        x3="2.22687"
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                  <atom elementType="C"
                        id="a33"
                        x3="3.21014"
                        y3="2.24868"
                        z3="1.45816"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-6.61834"
                        y3="1.97934"
                        z3="-0.67165"/>
                  <atom elementType="C"
                        id="a35"
                        x3="3.58074"
                        y3="4.53038"
                        z3="-0.15466"/>
                  <atom elementType="C"
                        id="a36"
                        x3="3.55814"
                        y3="3.47321"
                        z3="2.05981"/>
                  <atom elementType="C"
                        id="a37"
                        x3="3.74096"
                        y3="4.61702"
                        z3="1.24873"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.11038"
                        y3="-0.85825"
                        z3="-2.20363"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.67479"
                        y3="0.70363"
                        z3="0.42555"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.99632"
                        y3="0.74096"
                        z3="-1.62033"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.09309"
                        y3="-0.02689"
                        z3="-0.01857"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.95946"
                        y3="-1.09582"
                        z3="-3.38498"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.39194"
                        y3="-1.61999"
                        z3="-2.44931"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.94646"
                        y3="-2.67155"
                        z3="-2.5077"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.40009"
                        y3="-3.91048"
                        z3="2.38626"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.04328"
                        y3="-2.53082"
                        z3="3.08005"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.6047"
                        y3="-4.98636"
                        z3="1.87199"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.35185"
                        y3="-1.68156"
                        z3="3.37568"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.8044"
                        y3="0.58805"
                        z3="-1.7540"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.35022"
                        y3="-0.45105"
                        z3="2.52028"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.3691"
                        y3="-3.03609"
                        z3="-1.71576"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.1085"
                        y3="-4.15958"
                        z3="-2.45479"/>
                  <atom elementType="H"
                        id="a53"
                        x3="3.10428"
                        y3="3.23277"
                        z3="-1.82784"/>
                  <atom elementType="H"
                        id="a54"
                        x3="3.07414"
                        y3="1.36334"
                        z3="2.09197"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-7.52631"
                        y3="1.78652"
                        z3="-1.26305"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-6.52183"
                        y3="3.03412"
                        z3="-0.35352"/>
                  <atom elementType="H"
                        id="a57"
                        x3="3.72401"
                        y3="5.41672"
                        z3="-0.78652"/>
                  <atom elementType="H"
                        id="a58"
                        x3="3.69259"
                        y3="3.56382"
                        z3="3.14164"/>
                  <atom elementType="H"
                        id="a59"
                        x3="4.17283"
                        y3="6.55605"
                        z3="1.26088"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a34" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a34" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a7 a59" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a53" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a54" order="S"/>
                  <bond atomRefs2="a34 a56" order="S"/>
                  <bond atomRefs2="a34 a55" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a57" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a58" order="S"/>
               </bondArray>
               <formula concise="C 28 H 22 N 2 O 7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">476.3087999999996</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/C28H22N2O7/c1-29-26-19(7-4-16-11-23-24(12-20(16)26)36-13-35-23)18-8-9-22-28(37-14-34-22)25(18)27(29)21(30(32)33)10-15-2-5-17(31)6-3-15/h2-9,11-12,21,27,31H,10,13-14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,32,33,26,35,36,21,20,25,16,28,27,34,29,24,22,37,14,15,18,11,23,31,30,12,13,10,17,8,9,7,3,4,2,6,5,1/E:(2,3)(5,6)(32,33)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,25.3,26.3,28.3,32.1,33.1/rA:59OOO1O1OOONNCCC3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s8;s9s10;s10;s8;s12;s13s14;s11;s1s12;s13;s8;s14;s15;s18;s2s17;s16;s20s23;s21s22;s18;s22;s1s2;s5s27;s6s28s30;s24;s24;s5s6;s32;s33;s7s35s36;s10;s11;s16;s16;s19;s19;s19;s20;s21;s25;s26;s27;s28;s29;s29;s32;s33;s34;s34;s35;s36;s7;/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-25822.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=000180206-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000180206</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">16 16 16 16 16 16 16 14 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 1 1 1 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="59">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">0 0 0 0 0 0 0 2 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 1 1 1 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="59">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000166 0.000043 0.065182 0.012988</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.188807e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3957.2926461184</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">414</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">976</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">414</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">130</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">130</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">C28H22N2O7</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="3.333466"
                                 y3="-2.466145"
                                 z3="-1.497142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.135212"
                                 y3="-4.218865"
                                 z3="-0.074932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.404035"
                                 y3="2.351177"
                                 z3="-0.942614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.746676"
                                 y3="1.486538"
                                 z3="-2.708652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.435578"
                                 y3="1.539881"
                                 z3="-1.522299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-6.657733"
                                 y3="1.143325"
                                 z3="0.499246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.096888"
                                 y3="5.811898"
                                 z3="1.73516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.804243"
                                 y3="-0.990584"
                                 z3="-1.184929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.421043"
                                 y3="1.518736"
                                 z3="-1.459777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.67123"
                                 y3="-0.921121"
                                 z3="-1.082926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.087155"
                                 y3="0.483969"
                                 z3="-0.540735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.208684"
                                 y3="-2.040915"
                                 z3="-0.205008">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.494343"
                                 y3="-1.125069"
                                 z3="0.064694">
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                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="-2.46042"
                                 z3="0.931339">
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                           </atom>
                           <atom elementType="C"
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                                 y3="-1.815317"
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                                 z3="-0.540455">
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                           </atom>
                           <atom elementType="C"
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                                 y3="-2.725544"
                                 z3="-0.456939">
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                           </atom>
                           <atom elementType="C"
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                                 x3="-2.805462"
                                 y3="-0.540667"
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                           <atom elementType="C"
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                                 x3="-1.319044"
                                 y3="-1.752029"
                                 z3="-2.350983">
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                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.925206"
                                 y3="-3.506549"
                                 z3="1.76206">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.591036"
                                 y3="-1.933119"
                                 z3="2.383616">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.527696"
                                 y3="-0.738274"
                                 z3="1.453842">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.870396"
                                 y3="-3.757095"
                                 z3="0.377721">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.02669"
                                 y3="2.069726"
                                 z3="0.034456">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.155438"
                                 y3="-4.165166"
                                 z3="1.506849">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.881869"
                                 y3="-1.433996"
                                 z3="2.527589">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.388232"
                                 y3="0.257351"
                                 z3="-0.840634">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.850584"
                                 y3="-0.193094"
                                 z3="1.623314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.303812"
                                 y3="-3.592262"
                                 z3="-1.411507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.657315"
                                 y3="0.759142"
                                 z3="-0.632548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-5.384626"
                                 y3="0.529614"
                                 z3="0.57435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="3.2337"
                                 y3="3.190975"
                                 z3="-0.806567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="3.190458"
                                 y3="2.241007"
                                 z3="1.434848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-6.626997"
                                 y3="1.959061"
                                 z3="-0.743621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="3.589545"
                                 y3="4.448285"
                                 z3="-0.272013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="3.544964"
                                 y3="3.487426"
                                 z3="1.985588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="3.742072"
                                 y3="4.593847"
                                 z3="1.12735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.087036"
                                 y3="-1.00346"
                                 z3="-2.103484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.648652"
                                 y3="0.673358"
                                 z3="0.453453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.982599"
                                 y3="0.604192"
                                 z3="-1.57741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.063441"
                                 y3="-0.094889"
                                 z3="0.056402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.977593"
                                 y3="-1.274994"
                                 z3="-3.286623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.419931"
                                 y3="-1.747006"
                                 z3="-2.338417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.98287"
                                 y3="-2.811631"
                                 z3="-2.342475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.324103"
                                 y3="-3.849923"
                                 z3="2.60856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.111937"
                                 y3="-2.43023"
                                 z3="3.23336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.522788"
                                 y3="-4.9645"
                                 z3="2.154893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.415138"
                                 y3="-1.550614"
                                 z3="3.477659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.818281"
                                 y3="0.492091"
                                 z3="-1.741109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.398112"
                                 y3="-0.342035"
                                 z3="2.557613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.324614"
                                 y3="-3.19233"
                                 z3="-1.495666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.059219"
                                 y3="-4.336402"
                                 z3="-2.193772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="3.112394"
                                 y3="3.083842"
                                 z3="-1.890959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="3.04336"
                                 y3="1.384825"
                                 z3="2.105183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-7.532977"
                                 y3="1.748282"
                                 z3="-1.331937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-6.523674"
                                 y3="3.025729"
                                 z3="-0.470433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="3.743909"
                                 y3="5.305484"
                                 z3="-0.940402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="3.673686"
                                 y3="3.623349"
                                 z3="3.063363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="4.189872"
                                 y3="6.528085"
                                 z3="1.059021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a34" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a34" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a7 a59" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a33" order="S"/>
                           <bond atomRefs2="a24 a32" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a52" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a32 a35" order="S"/>
                           <bond atomRefs2="a32 a53" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a54" order="S"/>
                           <bond atomRefs2="a34 a56" order="S"/>
                           <bond atomRefs2="a34 a55" order="S"/>
                           <bond atomRefs2="a35 a37" order="S"/>
                           <bond atomRefs2="a35 a57" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                           <bond atomRefs2="a36 a58" order="S"/>
                        </bondArray>
                        <formula concise="C 28 H 22 N 2 O 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">476.3087999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C28H22N2O7/c1-29-26-19(7-4-16-11-23-24(12-20(16)26)36-13-35-23)18-8-9-22-28(37-14-34-22)25(18)27(29)21(30(32)33)10-15-2-5-17(31)6-3-15/h2-9,11-12,21,27,31H,10,13-14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,32,33,26,35,36,21,20,25,16,28,27,34,29,24,22,37,14,15,18,11,23,31,30,12,13,10,17,8,9,7,3,4,2,6,5,1/E:(2,3)(5,6)(32,33)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,25.3,26.3,28.3,32.1,33.1/rA:59OOO1O1OOONNCCC3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s8;s9s10;s10;s8;s12;s13s14;s11;s1s12;s13;s8;s14;s15;s18;s2s17;s16;s20s23;s21s22;s18;s22;s1s2;s5s27;s6s28s30;s24;s24;s5s6;s32;s33;s7s35s36;s10;s11;s16;s16;s19;s19;s19;s20;s21;s25;s26;s27;s28;s29;s29;s32;s33;s34;s34;s35;s36;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1175710 0.0771494 0.0563064</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= 35511 NPrTT= 184764 LenC2= 27892 LenP2D= 83166.</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= 414 RedAO= T EigKep= 2.03D-04 NBF= 414</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 414 1.00D-06 EigRej= -1.00D+00 NBFU= 414</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= 382 384 385 385 385 MxSgAt= 59 MxSgA2= 59.</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">-1713.41045390546</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1713.18433858335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.226115322105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1708.52445532785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">4.659883255496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1713.76330533421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-5.238850006360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1713.95934330017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.196037965959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1713.93713010035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.022213199821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1713.94422581197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007095711614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1713.97958543099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035359619028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1713.98031414332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000728712323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1713.98040986977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000095726449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1713.98043042942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020559651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1713.98053730316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000106873747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1713.98056978608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032482922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1713.98056375071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006035370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1713.98057060993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006859217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1713.98057079777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000187843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1713.98057081998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1713.98057082108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1713.98057082135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1713.98057082128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000070</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">-1713.98057082</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.706033393247e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.191571393893e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.538407328741e+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=      538504 IEndB=      538504 NGot=   402653184 MDV=   402303131</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402303131 LenY=   402131294</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=    59.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     60 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=111111111</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= 402652176 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= 650000000 NMat= 180 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= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 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 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 0 Test12= 3.69D-14 1.00D-09 XBig12= 1.21D+03 2.18D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 177 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 1 Test12= 3.69D-14 1.00D-09 XBig12= 4.31D+02 6.08D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 2 Test12= 3.69D-14 1.00D-09 XBig12= 1.87D+00 1.08D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 3 Test12= 3.69D-14 1.00D-09 XBig12= 2.72D-03 3.42D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">149 vectors produced by pass 4 Test12= 3.69D-14 1.00D-09 XBig12= 5.77D-07 4.06D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">21 vectors produced by pass 5 Test12= 3.69D-14 1.00D-09 XBig12= 5.35D-11 5.80D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.69D-14 1.00D-09 XBig12= 1.48D-14 4.40D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.62D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 881 with 180 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 369.59 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">455.533 -91.261 345.351 -12.650 -34.266 307.873</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">834.212 -241.039 643.184 -49.574 -111.674 743.052</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">PT27488.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Oct  6 11:55:40 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="130">-18.82377 -18.82144 -18.81509 -18.81351 -18.79769 -18.79509 -18.79215 -14.19707 -14.01996 -10.02831 -10.02003 -9.98021 -9.97935 -9.97421 -9.97282 -9.96815 -9.96316 -9.96270 -9.94546 -9.93376 -9.93134 -9.92664 -9.92491 -9.92390 -9.92296 -9.91950 -9.91948 -9.91507 -9.91503 -9.91330 -9.91112 -9.90973 -9.90823 -9.90818 -9.90788 -9.90546 -9.90403 -1.10298 -1.03979 -1.03275 -0.96941 -0.95589 -0.94945 -0.94922 -0.87938 -0.80344 -0.80052 -0.78465 -0.76526 -0.75641 -0.72192 -0.71319 -0.70389 -0.69024 -0.68436 -0.68004 -0.66664 -0.64774 -0.63745 -0.62453 -0.61965 -0.59794 -0.58727 -0.57261 -0.56597 -0.56495 -0.55443 -0.54441 -0.52741 -0.51165 -0.50639 -0.49347 -0.48707 -0.48479 -0.47944 -0.47308 -0.46912 -0.46611 -0.45911 -0.45300 -0.44997 -0.44524 -0.43480 -0.43101 -0.42281 -0.42114 -0.41710 -0.40892 -0.40348 -0.39908 -0.39314 -0.39051 -0.38545 -0.38208 -0.37787 -0.37396 -0.37057 -0.36934 -0.36237 -0.35787 -0.35635 -0.35321 -0.34787 -0.34274 -0.33802 -0.33198 -0.33118 -0.32808 -0.32288 -0.32094 -0.31859 -0.31364 -0.31149 -0.31093 -0.30096 -0.29702 -0.29381 -0.28541 -0.26509 -0.25975 -0.25648 -0.24586 -0.23336 -0.22875 -0.22864 -0.20779 -0.20562 -0.19507 -0.18580 -0.17209</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="284">-0.11886 -0.07566 -0.05791 -0.04996 -0.04061 -0.02798 -0.02008 -0.00674 0.01562 0.02484 0.03293 0.03823 0.04999 0.05022 0.05620 0.06420 0.07025 0.07298 0.08256 0.08624 0.09223 0.09644 0.10006 0.10025 0.10430 0.10625 0.11495 0.11706 0.11985 0.12652 0.13158 0.13687 0.14063 0.14221 0.14425 0.14890 0.15319 0.15400 0.15557 0.16097 0.16822 0.16909 0.17112 0.17400 0.17673 0.18045 0.18305 0.18804 0.19265 0.19639 0.20065 0.20355 0.20974 0.21537 0.21737 0.22069 0.22765 0.22987 0.23556 0.23589 0.24236 0.24405 0.24537 0.24863 0.25043 0.25600 0.26271 0.26830 0.27229 0.27522 0.28351 0.28442 0.28662 0.28881 0.29430 0.30041 0.30279 0.30864 0.31006 0.31565 0.31809 0.32223 0.32677 0.33077 0.33351 0.33380 0.33737 0.33953 0.34803 0.34920 0.34954 0.35763 0.35884 0.36432 0.36518 0.36698 0.37073 0.37259 0.37586 0.38375 0.38561 0.38942 0.39217 0.39376 0.39680 0.40450 0.40547 0.40797 0.41181 0.41360 0.41406 0.41845 0.42419 0.43150 0.43307 0.43521 0.44324 0.44837 0.45474 0.46312 0.47177 0.47686 0.48053 0.48632 0.48950 0.49543 0.50201 0.50655 0.50845 0.51596 0.52233 0.52752 0.53512 0.54329 0.55189 0.55487 0.56059 0.56868 0.57564 0.57833 0.58067 0.60007 0.60276 0.60568 0.60982 0.62185 0.62356 0.63768 0.64115 0.64845 0.65187 0.65736 0.66125 0.66958 0.68169 0.69612 0.70061 0.71051 0.71133 0.71588 0.72124 0.73431 0.74608 0.74846 0.75273 0.76147 0.76394 0.77241 0.77315 0.78875 0.79840 0.80133 0.80994 0.81651 0.82196 0.83317 0.83422 0.84404 0.85174 0.85756 0.86984 0.87448 0.88736 0.90369 0.90799 0.91252 0.91977 0.92938 0.93764 0.94859 0.95155 0.96148 0.96542 0.97311 0.97742 0.99356 0.99942 1.00504 1.01350 1.01503 1.03088 1.03698 1.03871 1.04919 1.05829 1.06521 1.07212 1.07490 1.09425 1.10600 1.11882 1.12637 1.14031 1.14846 1.15678 1.16013 1.17107 1.17727 1.18393 1.18937 1.19492 1.20029 1.21506 1.22999 1.24801 1.26831 1.28579 1.29091 1.30509 1.34294 1.35276 1.35939 1.39078 1.39602 1.41515 1.44474 1.45249 1.47101 1.50383 1.61481 1.68124 1.71866 1.74351 1.74931 1.75802 1.77379 1.79400 22.25793 22.32983 22.40416 22.44811 22.45550 22.47825 22.51734 22.55594 22.56317 22.57237 22.57574 22.58475 22.59058 22.60329 22.63813 22.64343 22.68419 22.68876 22.70058 22.70427 22.72235 22.73084 22.73615 22.77494 22.78034 22.78167 22.80300 22.82556 31.31060 31.60023 41.47614 41.51867 41.52291 41.52782 41.54374 41.54930 41.55903</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="59">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="59">O O O O O O O N 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 H H H 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="59">-0.270056 -0.254509 -0.190712 -0.235466 -0.258026 -0.259980 -0.434384 -0.239627 0.155153 -0.393681 -0.110497 0.281319 0.091835 0.291166 0.269324 -0.612797 -0.035904 0.267916 -0.673229 -0.392506 -0.436374 0.448011 0.140901 0.514854 -0.372236 -0.525102 -0.498113 -0.572661 -0.205242 0.170692 0.168214 -0.386251 -0.383419 -0.205269 -0.387301 -0.348831 0.283269 0.295030 0.306409 0.243323 0.246848 0.243063 0.259579 0.224814 0.236058 0.222711 0.253382 0.241523 0.299232 0.264160 0.245786 0.233344 0.247934 0.234139 0.241816 0.237738 0.219273 0.249445 0.353906</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 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.270056 -0.254509 -0.190712 -0.235466 -0.258026 -0.259980 -0.080478 -0.239627 0.155153 -0.098651 0.195912 0.281319 0.091835 0.291166 0.269324 -0.122625 -0.035904 0.267916 0.054228 -0.156449 -0.213662 0.448011 0.140901 0.514854 -0.118854 -0.283579 -0.198882 -0.308501 0.273888 0.170692 0.168214 -0.138317 -0.149280 0.274285 -0.168028 -0.099386 0.283269</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">3.81666249e-01 -9.33769074e-01 -1.83544806e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.55532514e+02 -9.12612442e+01 3.45350504e+02 -1.26501226e+01 -3.42661461e+01 3.07872681e+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">-1.7605 -0.0008 -0.0004 0.0007 3.8931 8.5367 17.2807 19.0480 25.2967</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="171">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="171">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="171">17.2252 19.0115 25.2682 33.8384 38.1307 48.3389 62.6311 64.3605 69.7115 75.1387 81.8379 101.4206 104.3678 127.9142 137.1946 139.9687 165.6114 171.9432 194.5059 197.1131 206.5401 229.8275 245.2156 252.3229 281.4800 288.1546 296.0751 317.3247 321.1815 354.4044 356.0931 366.1585 401.0973 403.3073 411.5630 417.3746 424.6074 430.9704 449.7407 470.1266 483.7297 493.8980 526.2660 529.2435 538.9643 561.1254 566.2683 576.4007 604.1090 616.1960 635.9125 644.4845 646.3661 664.7688 667.9957 678.2523 693.1152 701.9223 714.8879 722.8549 736.9696 748.5935 761.4749 779.2277 787.8499 793.2547 803.7359 807.1276 811.2774 820.3919 824.1696 825.5787 836.8466 838.9786 852.4183 877.7688 891.0317 904.0465 931.8083 933.0246 949.9132 954.4858 957.0604 959.9129 963.5080 974.9275 984.6207 1004.6555 1008.5310 1034.0060 1050.8212 1069.6004 1070.7089 1074.2186 1097.8174 1103.8980 1110.2902 1126.8687 1130.0688 1136.7160 1140.1320 1144.2328 1170.8995 1178.9727 1182.1623 1186.6013 1209.2936 1214.1208 1218.7990 1226.5524 1242.2867 1248.9271 1249.0220 1251.7539 1255.2216 1284.6300 1292.0861 1305.7786 1320.3214 1330.1031 1334.2680 1357.1733 1362.4483 1365.1207 1379.8569 1393.7247 1401.2697 1410.6436 1428.0181 1429.7088 1432.7416 1447.0235 1455.8517 1457.0267 1461.0568 1467.3589 1476.7090 1481.5730 1482.3621 1487.9627 1506.2169 1528.0570 1585.6347 1598.7358 1603.5088 1624.9035 1628.1630 1635.0937 1639.4745 2935.6624 2996.0595 3005.7644 3011.6367 3037.1370 3042.8825 3066.5812 3082.4220 3108.7825 3111.7160 3113.1444 3120.7092 3122.6222 3127.9465 3140.9938 3152.1450 3160.0177 3169.2512 3170.2206 3184.4619 3192.0408 3583.1720</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="171">7.3872 5.5714 4.6836 7.0677 6.0479 4.5512 4.4615 7.3623 7.5028 3.2331 2.9403 5.2198 4.7272 3.0460 6.6149 5.8125 5.7366 6.2537 2.1335 2.4349 3.8428 7.9469 7.3379 6.3306 4.6281 6.7063 5.9582 2.6472 5.0750 4.5325 1.2199 6.1737 5.3061 3.0551 2.9763 3.6059 5.4356 5.8281 5.6299 5.2446 5.4608 5.1368 5.1483 5.0441 3.3088 6.5222 4.9544 4.5364 5.2933 6.3635 6.2988 4.8712 5.8629 6.5759 5.0790 8.9527 8.9357 4.8957 5.6593 4.1069 6.8048 5.4136 4.5200 6.8082 3.7759 5.0172 2.9520 1.4325 1.4855 4.4796 2.4223 2.8205 2.0664 7.0164 7.3005 1.6145 3.9478 1.4613 1.5046 1.4096 3.7000 2.3919 1.5579 1.3671 2.9483 4.8574 5.5343 2.9620 3.9012 3.3690 3.4558 2.0403 2.0146 1.5482 2.7885 1.4781 1.3405 1.0595 1.3886 1.2413 2.2392 1.3984 1.4425 1.7426 1.1267 1.8718 1.7807 1.7633 2.2872 1.7462 2.8354 2.4328 2.7415 2.2772 2.6476 1.4805 3.6388 1.7069 1.3216 1.8749 1.4827 1.7560 1.3100 1.8910 2.1132 5.8511 4.3008 4.5672 2.3816 2.5822 2.5409 2.8744 1.5819 1.9457 2.8943 2.3116 1.1724 1.1844 1.2215 1.0898 2.7694 4.6942 8.2117 6.4279 8.6413 8.2001 6.4246 9.0649 8.4282 1.0470 1.0629 1.0600 1.0596 1.0851 1.0879 1.0943 1.0938 1.0987 1.1112 1.0882 1.0901 1.1081 1.0866 1.0962 1.0959 1.0886 1.0932 1.0951 1.0963 1.0925 1.0660</array>
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</module>
