<?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-KIMIK2103</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000157957</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.1954"
                        y3="-2.8881"
                        z3="-0.7245"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.1954"
                        y3="2.8793"
                        z3="-0.7447"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.1279"
                        y3="-1.3057"
                        z3="-0.6572"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.1278"
                        y3="1.2977"
                        z3="-0.6607"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.3672"
                        y3="-3.1280"
                        z3="-2.0660"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.3679"
                        y3="3.1037"
                        z3="-2.0897"/>
                  <atom elementType="O"
                        id="a7"
                        x3="1.8930"
                        y3="-2.9997"
                        z3="0.7310"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-1.8936"
                        y3="3.0077"
                        z3="0.7075"/>
                  <atom elementType="N"
                        id="a9"
                        x3="4.7787"
                        y3="-0.8143"
                        z3="-2.3065"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-4.7780"
                        y3="0.7873"
                        z3="-2.3059"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.0048"
                        y3="0.0164"
                        z3="1.6256"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.7314"
                        y3="-0.9960"
                        z3="0.7889"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.7308"
                        y3="1.0048"
                        z3="0.7898"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.1163"
                        y3="-1.3375"
                        z3="1.1562"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.1155"
                        y3="1.3505"
                        z3="1.1537"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.1697"
                        y3="-1.5953"
                        z3="-0.2759"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.1696"
                        y3="1.5917"
                        z3="-0.2821"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.8034"
                        y3="-2.2740"
                        z3="0.3853"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.8029"
                        y3="2.2780"
                        z3="0.3723"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.7967"
                        y3="-0.7741"
                        z3="2.2454"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.7955"
                        y3="0.7997"
                        z3="2.2496"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.8950"
                        y3="-2.5906"
                        z3="-1.0976"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.8953"
                        y3="2.5776"
                        z3="-1.1149"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.1179"
                        y3="-2.6537"
                        z3="0.6646"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.1173"
                        y3="2.6609"
                        z3="0.6479"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.1144"
                        y3="-1.1440"
                        z3="2.5390"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.1129"
                        y3="1.1729"
                        z3="2.5396"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.7743"
                        y3="-2.0829"
                        z3="1.7493"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.7732"
                        y3="2.1026"
                        z3="1.7393"/>
                  <atom elementType="C"
                        id="a30"
                        x3="2.0717"
                        y3="-2.1004"
                        z3="-0.0769"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-2.0720"
                        y3="2.0992"
                        z3="-0.0900"/>
                  <atom elementType="C"
                        id="a32"
                        x3="3.4233"
                        y3="-1.7060"
                        z3="-0.5532"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-3.4233"
                        y3="1.6992"
                        z3="-0.5623"/>
                  <atom elementType="C"
                        id="a34"
                        x3="4.5101"
                        y3="-1.8588"
                        z3="0.2724"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-4.5104"
                        y3="1.8615"
                        z3="0.2609"/>
                  <atom elementType="C"
                        id="a36"
                        x3="3.5786"
                        y3="-1.1924"
                        z3="-1.8121"/>
                  <atom elementType="C"
                        id="a37"
                        x3="-3.5780"
                        y3="1.1711"
                        z3="-1.8153"/>
                  <atom elementType="C"
                        id="a38"
                        x3="5.7617"
                        y3="-1.4809"
                        z3="-0.2008"/>
                  <atom elementType="C"
                        id="a39"
                        x3="-5.7620"
                        y3="1.4782"
                        z3="-0.2084"/>
                  <atom elementType="C"
                        id="a40"
                        x3="5.8418"
                        y3="-0.9689"
                        z3="-1.4858"/>
                  <atom elementType="C"
                        id="a41"
                        x3="-5.8415"
                        y3="0.9513"
                        z3="-1.4875"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.6310"
                        y3="-0.5799"
                        z3="2.2917"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.6289"
                        y3="0.6112"
                        z3="2.2860"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.3472"
                        y3="-0.0488"
                        z3="2.9135"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.3457"
                        y3="0.0823"
                        z3="2.9263"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.6277"
                        y3="-3.3856"
                        z3="0.0450"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.6273"
                        y3="3.3855"
                        z3="0.0201"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.6242"
                        y3="-0.6975"
                        z3="3.3883"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.6223"
                        y3="0.7364"
                        z3="3.3942"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.7966"
                        y3="-2.3666"
                        z3="1.9798"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.7954"
                        y3="2.3892"
                        z3="1.9670"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.4159"
                        y3="-2.2595"
                        z3="1.2769"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.4168"
                        y3="2.2738"
                        z3="1.2608"/>
                  <atom elementType="H"
                        id="a54"
                        x3="2.7548"
                        y3="-1.0629"
                        z3="-2.5057"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-2.7539"
                        y3="1.0336"
                        z3="-2.5069"/>
                  <atom elementType="H"
                        id="a56"
                        x3="6.6462"
                        y3="-1.5819"
                        z3="0.4175"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-6.6468"
                        y3="1.5865"
                        z3="0.4082"/>
                  <atom elementType="H"
                        id="a58"
                        x3="6.7948"
                        y3="-0.6584"
                        z3="-1.9013"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-6.7943"
                        y3="0.6360"
                        z3="-1.8999"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a40" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a10 a41" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a43" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a52" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a53" order="S"/>
                  <bond atomRefs2="a36 a54" order="S"/>
                  <bond atomRefs2="a37 a55" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a56" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a57" order="S"/>
                  <bond atomRefs2="a40 a58" order="S"/>
                  <bond atomRefs2="a41 a59" order="S"/>
               </bondArray>
               <formula concise="C 31 H 18 N 2 O 8"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">528.3402999999996</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/C31H18N2O8/c34-28(18-7-5-13-32-16-18)40-26-22(20-9-1-3-11-24(20)38-30(26)36)15-23-21-10-2-4-12-25(21)39-31(37)27(23)41-29(35)19-8-6-14-33-17-19/h1-14,16-17H,15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,28,29,38,39,34,35,20,21,24,25,40,41,11,36,37,32,33,14,15,12,13,18,19,16,17,30,31,22,23,9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.2,33.2,34.1,35.1,36.1,37.1/rA:59OOOOO1O1O1O1N2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s12;s13;s3s12;s4s13;s1s14;s2s15;s14;s15;s1s5s16;s2s6s17;s18;s19;s20;s21;s24s26;s25s27;s3s7;s4s8;s30;s31;s32;s33;s9s32;s10s33;s34;s35;s9s38;s10s39;s11;s11;s20;s21;s24;s25;s26;s27;s28;s29;s34;s35;s36;s37;s38;s39;s40;s41;/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-6604.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=000157957.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000157957</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 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 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">0 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 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">1 1 2 2 3 3 4 4 5 6 7 8 9 9 10 10 11 11 11 11 12 12 13 13 14 14 15 15 16 17 18 19 20 20 21 21 24 24 25 25 26 26 27 27 28 29 30 31 32 32 33 33 34 34 35 35 36 37 38 38 39 39 40 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">18 22 19 23 16 30 17 31 22 23 30 31 36 40 37 41 12 13 42 43 14 16 15 17 18 20 19 21 22 23 24 25 26 44 27 45 28 46 29 47 28 48 29 49 50 51 32 33 34 36 35 37 38 52 39 53 54 55 40 56 41 57 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="64">1.4066 1.3852 1.4065 1.385 1.3831 1.3635 1.3831 1.3637 1.2269 1.2269 1.222 1.222 1.3519 1.3519 1.352 1.3519 1.5057 1.4841 1.0915 1.0916 1.4729 1.3448 1.4729 1.3448 1.3941 1.4024 1.394 1.4024 1.4805 1.4806 1.3965 1.3965 1.3998 1.0837 1.3996 1.0839 1.3904 1.086 1.3903 1.0859 1.3931 1.0865 1.3931 1.0864 1.0857 1.0858 1.4863 1.4863 1.3734 1.3685 1.3732 1.3685 1.3904 1.0856 1.3906 1.0856 1.0847 1.0846 1.3856 1.0839 1.3857 1.0839 1.085 1.085</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="102">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">18 19 16 17 36 37 12 12 12 13 13 42 11 11 14 11 11 15 12 12 18 13 13 19 3 3 12 4 4 13 1 1 14 2 2 15 14 14 26 15 15 27 1 1 5 2 2 6 18 18 28 19 19 29 20 20 28 21 21 29 24 24 26 25 25 27 3 3 7 4 4 8 30 30 34 31 31 35 32 32 38 33 33 39 9 9 32 10 10 33 34 34 40 35 35 41 9 9 38 10 10 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">1 2 3 4 9 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">22 23 30 31 40 41 13 42 43 42 43 43 14 16 16 15 17 17 18 20 20 19 21 21 12 22 22 13 23 23 14 24 24 15 25 25 26 44 44 27 45 45 5 16 16 6 17 17 28 46 46 29 47 47 28 48 48 29 49 49 26 50 50 27 51 51 7 32 32 8 33 33 34 36 36 35 37 37 38 52 52 39 53 53 32 54 54 33 55 55 40 56 56 41 57 57 38 58 58 39 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="102">121.6379 121.6394 114.207 114.2043 116.3646 116.3658 111.9652 104.6137 114.755 115.2689 105.1775 105.1615 118.4935 122.3727 119.1338 118.4946 122.3719 119.1335 118.7689 123.8286 117.4026 118.7673 123.8305 117.4021 121.12 116.5748 122.3052 121.1232 116.5729 122.304 121.1016 116.4864 122.4121 121.1047 116.4895 122.4057 120.8949 123.1231 115.9766 120.9028 123.133 115.9584 121.4936 117.0526 121.4539 121.4988 117.0511 121.4501 119.2612 120.7303 120.0086 119.2641 120.7229 120.013 120.3401 119.8046 119.8552 120.3342 119.8137 119.8521 119.6892 120.1908 120.12 119.6911 120.183 120.1259 127.5223 109.7798 122.6902 127.5186 109.7757 122.6979 119.831 119.8395 120.3295 119.8303 119.8397 120.33 118.5232 121.9152 119.5611 118.531 121.9219 119.5467 122.8289 114.0146 123.1529 122.8272 114.0173 123.1519 117.9113 121.0044 121.0841 117.904 121.0119 121.084 124.0425 115.182 120.7754 124.0421 115.1789 120.779</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="148">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="148">22 22 18 18 23 23 19 19 30 30 16 16 31 31 17 17 40 40 36 36 41 41 37 37 13 13 42 42 43 43 12 12 42 42 43 43 11 11 16 16 11 11 14 14 11 11 17 17 11 11 15 15 12 12 20 20 12 12 18 18 13 13 21 21 13 13 19 19 3 3 12 12 4 4 13 13 1 1 14 14 2 2 15 15 14 14 44 44 15 15 45 45 18 18 46 46 19 19 47 47 20 20 48 48 21 21 49 49 3 3 7 7 4 4 8 8 30 30 36 36 30 30 34 34 31 31 37 37 31 31 35 35 32 32 52 52 33 33 53 53 34 34 56 56 35 35 57 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="148">1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 9 9 9 9 10 10 10 10 11 11 11 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 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 30 30 30 30 31 31 31 31 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 38 38 38 38 39 39 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="148">18 18 22 22 19 19 23 23 16 16 30 30 17 17 31 31 36 36 40 40 37 37 41 41 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 29 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 36 35 35 35 35 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 41 41 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="148">14 24 5 16 15 25 6 17 12 22 7 32 13 23 8 33 32 54 38 58 33 55 39 59 14 16 14 16 14 16 15 17 15 17 15 17 18 20 18 20 3 22 3 22 19 21 19 21 4 23 4 23 1 24 1 24 26 44 26 44 2 25 2 25 27 45 27 45 1 5 1 5 2 6 2 6 28 46 28 46 29 47 29 47 28 48 28 48 29 49 29 49 26 50 26 50 27 51 27 51 24 50 24 50 25 51 25 51 34 36 34 36 35 37 35 37 38 52 38 52 9 54 9 54 39 53 39 53 10 55 10 55 40 56 40 56 41 57 41 57 9 58 9 58 10 59 10 59</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="148">-0.0071 -179.9938 179.9885 -0.004 -0.0119 -179.99 179.9964 -0.006 89.9969 -90.0042 -0.997 179.9997 89.9975 -89.9993 -0.9976 -179.9942 0.0035 -179.3216 -0.0084 -179.9276 0.0 -179.3264 -0.0007 -179.9269 -135.0014 45.015 99.4899 -80.4937 -15.2099 164.8065 -135.0018 45.0054 -15.5814 164.4259 99.7413 -80.2514 179.9887 -0.0175 -0.0272 179.9666 -0.0009 -179.9998 -179.9843 0.0168 179.9821 -0.0207 -0.0249 179.9723 0.0035 -179.9999 -179.9892 0.0074 0.0225 -179.9916 -179.9718 0.0141 -179.9996 -0.8805 -0.0056 179.1134 0.0273 -179.996 -179.9701 0.0066 -179.9951 -0.906 0.0021 179.0912 179.9997 0.0072 -0.0013 -179.9939 -179.9953 0.0023 0.0079 -179.9945 179.9715 -0.071 -0.015 179.9425 179.9725 -0.0813 -0.0052 179.941 -0.0017 179.8953 -179.181 0.716 -0.0123 179.8854 -179.1639 0.7339 0.007 179.9593 -179.9508 0.0015 -0.005 179.9694 -179.9516 0.0228 0.001 -179.9513 -179.8959 0.1518 0.0137 -179.9608 -179.884 0.1415 149.0575 -30.9395 -30.0033 149.9998 149.0569 -30.9469 -29.9974 149.9989 -179.9921 -0.2557 0.0049 179.7413 179.995 -0.7414 -0.002 179.2617 179.9999 -0.2601 0.0038 179.7437 -179.9978 -0.7327 -0.0016 179.2635 -0.0092 179.8577 -179.752 0.1149 -0.0043 179.8693 -179.7506 0.123 0.0115 179.9264 -179.8553 0.0595 0.0029 179.9251 -179.8706 0.0516</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="148">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">324</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= 39903 NPrTT= 209896 LenC2= 32303 LenP2D= 96752.</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= 446 RedAO= T EigKep= 4.73D-04 NBF= 446</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 446 1.00D-06 EigRej= -1.00D+00 NBFU= 446</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 27 out of a maximum of 324</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">0.00406 0.00625 0.00810 0.00973 0.01155 0.01256 0.01413 0.01491 0.01615 0.01679 0.01752 0.01827 0.01853 0.01884 0.01968 0.01980 0.02007 0.02028 0.02053 0.02069 0.02075 0.02110 0.02113 0.02133 0.02135 0.02143 0.02155 0.02173 0.02174 0.02184 0.02198 0.02199 0.02216 0.02243 0.02244 0.02270 0.02275 0.02290 0.02296 0.02326 0.02335 0.02340 0.02375 0.02435 0.02441 0.02455 0.02509 0.02644 0.02842 0.03106 0.05110 0.05697 0.05902 0.06146 0.06517 0.06918 0.10481 0.13906 0.15207 0.15714 0.15981 0.15994 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16002 0.16009 0.16013 0.16026 0.16066 0.19497 0.20951 0.21998 0.22001 0.22016 0.22059 0.22596 0.22751 0.23105 0.23195 0.23336 0.23466 0.23565 0.24371 0.24563 0.24652 0.24850 0.24975 0.24986 0.24991 0.24998 0.25000 0.25003 0.25030 0.25050 0.25115 0.25155 0.25563 0.25991 0.26276 0.27472 0.31350 0.32310 0.33426 0.33580 0.33900 0.34456 0.34628 0.34656 0.34935 0.35219 0.35236 0.35278 0.35291 0.35310 0.35315 0.35328 0.35330 0.35386 0.35393 0.35445 0.35517 0.35528 0.35529 0.35543 0.35725 0.36183 0.38957 0.39532 0.40983 0.41547 0.41996 0.42591 0.43611 0.43741 0.44351 0.44395 0.44823 0.45446 0.45507 0.45894 0.45967 0.45977 0.46151 0.46270 0.46837 0.46915 0.47074 0.47335 0.47816 0.48476 0.49012 0.49587 0.49784 0.50403 0.51492 0.52270 0.53090 0.53903 0.54103 0.56517 0.57954 0.63669 0.90132 0.92441 0.92842 0.94527</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.17146133D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00084419 0.00000081</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000024 0.00000009</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="314">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="314">2.64959 2.71154 2.64966 2.71118 2.67708 2.70957 2.67679 2.70995 2.34966 2.34973 2.35401 2.35389 2.57641 2.58466 2.57641 2.58465 2.88343 2.88341 2.08366 2.08367 2.76217 2.60796 2.76217 2.60795 2.69949 2.69499 2.69948 2.69497 2.77691 2.77713 2.66329 2.66326 2.65358 2.06785 2.65361 2.06787 2.65697 2.06608 2.65698 2.06608 2.68355 2.06819 2.68353 2.06819 2.06853 2.06852 2.80217 2.80207 2.68129 2.68521 2.68133 2.68518 2.66072 2.06900 2.66071 2.06900 2.06654 2.06655 2.67588 2.06734 2.67589 2.06734 2.07117 2.07117 2.12848 2.12847 2.05329 2.05328 2.04858 2.04858 2.01182 1.87970 1.91644 1.91637 1.88007 1.85325 2.13477 2.08435 2.06306 2.13448 2.08466 2.06305 2.06573 2.17498 2.04247 2.06579 2.17500 2.04239 2.09306 2.00604 2.18199 2.09294 2.00623 2.18185 2.12675 2.02048 2.13595 2.12671 2.02044 2.13604 2.11481 2.09411 2.07427 2.11483 2.09424 2.07412 2.07342 2.00035 2.20941 2.07352 2.00049 2.20917 2.07838 2.07321 2.13159 2.07837 2.07317 2.13164 2.09887 2.09033 2.09397 2.09891 2.09024 2.09402 2.09587 2.08992 2.09738 2.09581 2.08995 2.09742 2.12958 1.93994 2.21284 2.12948 1.93985 2.21298 2.06612 2.14571 2.07131 2.06612 2.14568 2.07133 2.07262 2.08141 2.12913 2.07260 2.08141 2.12915 2.14766 2.03286 2.10262 2.14766 2.03289 2.10260 2.06919 2.11546 2.09853 2.06919 2.11546 2.09853 2.15693 2.01785 2.10840 2.15694 2.01783 2.10840 -0.00134 3.13637 -3.13450 0.00399 -0.00175 3.13600 -3.13276 0.00520 2.04321 -1.16452 -0.29819 2.88442 2.04928 -1.15952 -0.30137 2.88211 0.00751 -3.12464 0.00379 3.14033 0.00754 -3.12446 0.00390 3.14056 -2.16271 1.02779 1.97469 -1.11799 -0.03602 -3.12870 -2.16508 1.02549 -0.03893 -3.13155 1.97194 -1.12067 -3.09019 0.04989 0.00307 -3.14004 -0.12034 3.09448 3.06815 -0.00021 -3.09071 0.04913 0.00249 -3.14086 -0.12004 3.09597 3.06853 0.00135 -0.00237 -3.13983 3.14062 0.00317 -3.13769 0.00568 0.00240 -3.13741 -0.00234 -3.13983 3.14088 0.00338 -3.13761 0.00544 0.00225 -3.13789 -3.07487 0.06334 -0.00327 3.13494 -3.07558 0.06204 -0.00511 3.13251 3.14004 -0.00534 -0.00546 3.13235 3.13991 -0.00546 -0.00555 3.13227 -0.00560 3.14159 3.13424 -0.00176 -0.00561 3.14159 3.13454 -0.00144 0.00217 3.13994 -3.13550 0.00226 0.00207 3.13989 -3.13561 0.00221 0.00325 -3.13450 3.13924 0.00149 0.00340 -3.13440 3.13937 0.00156 3.06774 -0.08468 -0.03043 3.10034 3.06555 -0.08719 -0.03169 3.09875 3.13919 0.00547 0.00796 -3.12576 3.13900 -0.01241 -0.01345 3.11833 3.13896 0.00530 0.00803 -3.12563 3.13919 -0.01236 -0.01358 3.11806 0.00237 -3.13546 3.13587 -0.00196 0.00244 -3.13539 3.13587 -0.00196 -0.00871 3.13819 3.12916 -0.00713 -0.00887 3.13790 3.12899 -0.00742</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="314">2.64945 2.71185 2.64951 2.71157 2.67711 2.70972 2.67694 2.71009 2.34959 2.34965 2.35397 2.35390 2.57638 2.58463 2.57638 2.58461 2.88336 2.88338 2.08365 2.08367 2.76213 2.60792 2.76215 2.60794 2.69953 2.69498 2.69953 2.69500 2.77691 2.77704 2.66334 2.66331 2.65355 2.06786 2.65357 2.06786 2.65692 2.06608 2.65694 2.06608 2.68356 2.06819 2.68353 2.06819 2.06852 2.06851 2.80210 2.80203 2.68130 2.68512 2.68132 2.68511 2.66069 2.06900 2.66069 2.06900 2.06654 2.06654 2.67589 2.06733 2.67590 2.06733 2.07116 2.07116 2.12845 2.12844 2.05307 2.05308 2.04859 2.04858 2.01175 1.87985 1.91640 1.91637 1.88005 1.85322 2.13472 2.08437 2.06311 2.13461 2.08448 2.06310 2.06572 2.17499 2.04247 2.06576 2.17501 2.04241 2.09303 2.00606 2.18199 2.09286 2.00631 2.18188 2.12678 2.02049 2.13591 2.12675 2.02046 2.13597 2.11482 2.09415 2.07421 2.11484 2.09422 2.07413 2.07333 2.00031 2.20954 2.07338 2.00042 2.20937 2.07841 2.07316 2.13160 2.07841 2.07316 2.13161 2.09889 2.09029 2.09399 2.09891 2.09026 2.09400 2.09585 2.08994 2.09739 2.09582 2.08995 2.09741 2.12961 1.93985 2.21288 2.12951 1.93980 2.21301 2.06616 2.14565 2.07132 2.06620 2.14561 2.07132 2.07260 2.08141 2.12914 2.07259 2.08141 2.12915 2.14767 2.03288 2.10260 2.14768 2.03289 2.10258 2.06918 2.11546 2.09853 2.06919 2.11546 2.09853 2.15692 2.01783 2.10842 2.15693 2.01783 2.10842 -0.00147 3.13627 -3.13389 0.00420 -0.00170 3.13601 -3.13310 0.00493 2.04500 -1.16279 -0.29851 2.88430 2.04839 -1.15994 -0.30045 2.88273 0.00739 -3.12444 0.00400 3.14055 0.00738 -3.12448 0.00405 3.14057 -2.16319 1.02719 1.97414 -1.11867 -0.03661 -3.12941 -2.16466 1.02573 -0.03836 -3.13115 1.97249 -1.12030 -3.09032 0.04972 0.00305 -3.14010 -0.12019 3.09472 3.06820 -0.00009 -3.09056 0.04928 0.00280 -3.14055 -0.11993 3.09556 3.06847 0.00077 -0.00235 -3.13983 3.14068 0.00319 -3.13769 0.00566 0.00236 -3.13747 -0.00240 -3.13985 3.14081 0.00336 -3.13762 0.00556 0.00224 -3.13776 -3.07501 0.06275 -0.00348 3.13428 -3.07552 0.06219 -0.00457 3.13314 3.14003 -0.00536 -0.00544 3.13236 3.13997 -0.00541 -0.00553 3.13227 -0.00559 -3.14157 3.13426 -0.00172 -0.00559 3.14158 3.13443 -0.00158 0.00212 3.13988 -3.13555 0.00222 0.00207 3.13984 -3.13559 0.00217 0.00329 -3.13446 3.13926 0.00151 0.00338 -3.13437 3.13938 0.00163 3.06697 -0.08556 -0.03098 3.09968 3.06573 -0.08697 -0.03182 3.09867 3.13915 0.00554 0.00802 -3.12559 3.13910 -0.01264 -0.01346 3.11799 3.13902 0.00542 0.00806 -3.12554 3.13923 -0.01247 -0.01350 3.11799 0.00239 -3.13541 3.13577 -0.00203 0.00239 -3.13542 3.13576 -0.00205 -0.00886 3.13802 3.12898 -0.00733 -0.00891 3.13800 3.12894 -0.00734</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000097 0.000014 0.003244 0.000844</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">-1.889606e-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="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">1 1 2 2 3 3 4 4 5 6 7 8 9 9 10 10 11 11 11 11 12 12 13 13 14 14 15 15 16 17 18 19 20 20 21 21 24 24 25 25 26 26 27 27 28 29 30 31 32 32 33 33 34 34 35 35 36 37 38 38 39 39 40 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">18 22 19 23 16 30 17 31 22 23 30 31 36 40 37 41 12 13 42 43 14 16 15 17 18 20 19 21 22 23 24 25 26 44 27 45 28 46 29 47 28 48 29 49 50 51 32 33 34 36 35 37 38 52 39 53 54 55 40 56 41 57 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="64">1.4021 1.4349 1.4021 1.4347 1.4166 1.4338 1.4165 1.434 1.2434 1.2434 1.2457 1.2456 1.3634 1.3677 1.3634 1.3677 1.5258 1.5258 1.1026 1.1026 1.4617 1.3801 1.4617 1.3801 1.4285 1.4261 1.4285 1.4261 1.4695 1.4696 1.4094 1.4093 1.4042 1.0943 1.4042 1.0943 1.406 1.0933 1.406 1.0933 1.4201 1.0944 1.4201 1.0944 1.0946 1.0946 1.4828 1.4828 1.4189 1.421 1.4189 1.4209 1.408 1.0949 1.408 1.0949 1.0936 1.0936 1.416 1.094 1.416 1.094 1.096 1.096</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="102">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">18 19 16 17 36 37 12 12 12 13 13 42 11 11 14 11 11 15 12 12 18 13 13 19 3 3 12 4 4 13 1 1 14 2 2 15 14 14 26 15 15 27 1 1 5 2 2 6 18 18 28 19 19 29 20 20 28 21 21 29 24 24 26 25 25 27 3 3 7 4 4 8 30 30 34 31 31 35 32 32 38 33 33 39 9 9 32 10 10 33 34 34 40 35 35 41 9 9 38 10 10 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">1 2 3 4 9 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">22 23 30 31 40 41 13 42 43 42 43 43 14 16 16 15 17 17 18 20 20 19 21 21 12 22 22 13 23 23 14 24 24 15 25 25 26 44 44 27 45 45 5 16 16 6 17 17 28 46 46 29 47 47 28 48 48 29 49 49 26 50 50 27 51 51 7 32 32 8 33 33 34 36 36 35 37 37 38 52 52 39 53 53 32 54 54 33 55 55 40 56 56 41 57 57 38 58 58 39 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="102">121.9531 121.9523 117.6449 117.6442 117.3751 117.3748 115.2689 107.6988 109.804 109.7999 107.7199 106.1832 122.3133 119.4246 118.2049 122.2967 119.4422 118.2038 118.3575 124.6174 117.025 118.3612 124.6183 117.0204 119.9234 114.9374 125.0189 119.9166 114.9483 125.0109 121.8537 115.765 122.3809 121.8513 115.7625 122.3858 121.1697 119.9834 118.8467 121.1707 119.9908 118.8384 118.7983 114.6114 126.5901 118.8038 114.6197 126.5762 119.0823 118.7861 122.1313 119.0819 118.7836 122.1341 120.2562 119.7673 119.9757 120.2589 119.7621 119.9782 120.0847 119.7437 120.1712 120.0812 119.7453 120.1731 122.0161 111.1502 126.7861 122.0104 111.1453 126.7947 118.3797 122.9402 118.6772 118.3802 122.9386 118.6783 118.7523 119.2558 121.9903 118.7511 119.2559 121.9914 123.0519 116.4744 120.4714 123.0517 116.476 120.4699 118.5559 121.207 120.2368 118.5558 121.2067 120.2371 123.5828 115.6142 120.8023 123.5834 115.6133 120.8026</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="147">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="147">22 22 18 18 23 23 19 19 30 30 16 16 31 31 17 17 40 40 36 36 41 41 37 37 13 13 42 42 43 43 12 12 42 42 43 43 11 11 16 16 11 11 14 14 11 11 17 17 11 11 15 15 12 12 20 20 12 12 18 18 13 13 21 21 13 13 19 19 3 3 12 12 4 4 13 13 1 1 14 14 2 2 15 15 14 14 44 44 15 15 45 45 18 18 46 46 19 19 47 47 20 20 48 48 21 21 49 49 3 3 7 7 4 4 8 8 30 30 36 36 30 30 34 34 31 31 37 37 31 31 35 35 32 32 52 52 33 33 53 53 34 34 56 56 35 35 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="147">1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 9 9 9 9 10 10 10 10 11 11 11 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 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 30 30 30 30 31 31 31 31 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 38 38 38 38 39 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="147">18 18 22 22 19 19 23 23 16 16 30 30 17 17 31 31 36 36 40 40 37 37 41 41 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 29 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 36 35 35 35 35 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 41 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="147">14 24 5 16 15 25 6 17 12 22 7 32 13 23 8 33 32 54 38 58 33 55 39 59 14 16 14 16 14 16 15 17 15 17 15 17 18 20 18 20 3 22 3 22 19 21 19 21 4 23 4 23 1 24 1 24 26 44 26 44 2 25 2 25 27 45 27 45 1 5 1 5 2 6 2 6 28 46 28 46 29 47 29 47 28 48 28 48 29 49 29 49 26 50 26 50 27 51 27 51 24 50 24 50 25 51 25 51 34 36 34 36 35 37 35 37 38 52 38 52 9 54 9 54 39 53 39 53 10 55 10 55 40 56 40 56 41 57 41 57 9 58 9 58 10 59 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="147">-0.0768 179.7007 -179.5936 0.2284 -0.1002 179.6798 -179.4939 0.2977 117.0671 -66.722 -17.0851 165.2649 117.4152 -66.4354 -17.2672 165.1325 0.4303 -179.0284 0.2172 179.9278 0.4323 -179.0186 0.2237 179.9408 -123.9141 58.8879 113.1416 -64.0563 -2.0635 -179.2615 -124.0501 58.756 -2.2306 -179.4245 112.9841 -64.2099 -177.0546 2.8586 0.1761 -179.9108 -6.8951 177.3009 175.7919 -0.012 -177.0844 2.815 0.1428 -179.9578 -6.8776 177.3858 175.8138 0.0772 -0.136 -179.8988 179.9442 0.1815 -179.7764 0.3255 0.1378 -179.7604 -0.1339 -179.8993 179.959 0.1936 -179.7719 0.3115 0.1287 -179.7878 -176.1769 3.6289 -0.1872 179.6186 -176.2178 3.5548 -0.293 179.4795 179.9111 -0.3058 -0.3127 179.4704 179.9036 -0.3126 -0.3177 179.4661 -0.3206 -180.0001 179.5786 -0.1008 -0.3216 179.9999 179.5959 -0.0826 0.1243 179.9052 -179.6511 0.1297 0.1188 179.9027 -179.6575 0.1264 0.1863 -179.5937 179.8651 0.0851 0.1948 -179.5882 179.8725 0.0896 175.7684 -4.852 -1.7435 177.6361 175.6431 -4.9956 -1.8158 177.5455 179.8626 0.3135 0.456 -179.0931 179.8512 -0.711 -0.7709 178.6669 179.8492 0.3039 0.4602 -179.0852 179.8623 -0.708 -0.7782 178.6515 0.1359 -179.6486 179.6721 -0.1125 0.1396 -179.6447 179.6719 -0.1124 -0.4989 179.8048 179.2878 -0.4085 -0.5084 179.7887 179.2781</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="147">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.1954"
                                 y3="-2.8881"
                                 z3="-0.7245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.1954"
                                 y3="2.8793"
                                 z3="-0.7447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.1279"
                                 y3="-1.3057"
                                 z3="-0.6572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.1278"
                                 y3="1.2977"
                                 z3="-0.6607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.3672"
                                 y3="-3.1280"
                                 z3="-2.0660">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.3679"
                                 y3="3.1037"
                                 z3="-2.0897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.8930"
                                 y3="-2.9997"
                                 z3="0.7310">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-1.8936"
                                 y3="3.0077"
                                 z3="0.7075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="4.7787"
                                 y3="-0.8143"
                                 z3="-2.3065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-4.7780"
                                 y3="0.7873"
                                 z3="-2.3059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.0048"
                                 y3="0.0164"
                                 z3="1.6256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.7314"
                                 y3="-0.9960"
                                 z3="0.7889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.7308"
                                 y3="1.0048"
                                 z3="0.7898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.1163"
                                 y3="-1.3375"
                                 z3="1.1562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.1155"
                                 y3="1.3505"
                                 z3="1.1537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.1697"
                                 y3="-1.5953"
                                 z3="-0.2759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.1696"
                                 y3="1.5917"
                                 z3="-0.2821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.8034"
                                 y3="-2.2740"
                                 z3="0.3853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.8029"
                                 y3="2.2780"
                                 z3="0.3723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.7967"
                                 y3="-0.7741"
                                 z3="2.2454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.7955"
                                 y3="0.7997"
                                 z3="2.2496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.8950"
                                 y3="-2.5906"
                                 z3="-1.0976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.8953"
                                 y3="2.5776"
                                 z3="-1.1149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.1179"
                                 y3="-2.6537"
                                 z3="0.6646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.1173"
                                 y3="2.6609"
                                 z3="0.6479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.1144"
                                 y3="-1.1440"
                                 z3="2.5390">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.1129"
                                 y3="1.1729"
                                 z3="2.5396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.7743"
                                 y3="-2.0829"
                                 z3="1.7493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.7732"
                                 y3="2.1026"
                                 z3="1.7393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="2.0717"
                                 y3="-2.1004"
                                 z3="-0.0769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-2.0720"
                                 y3="2.0992"
                                 z3="-0.0900">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="3.4233"
                                 y3="-1.7060"
                                 z3="-0.5532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-3.4233"
                                 y3="1.6992"
                                 z3="-0.5623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="4.5101"
                                 y3="-1.8588"
                                 z3="0.2724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-4.5104"
                                 y3="1.8615"
                                 z3="0.2609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="3.5786"
                                 y3="-1.1924"
                                 z3="-1.8121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-3.5780"
                                 y3="1.1711"
                                 z3="-1.8153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="5.7617"
                                 y3="-1.4809"
                                 z3="-0.2008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="-5.7620"
                                 y3="1.4782"
                                 z3="-0.2084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="5.8418"
                                 y3="-0.9689"
                                 z3="-1.4858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a41"
                                 x3="-5.8415"
                                 y3="0.9513"
                                 z3="-1.4875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.6310"
                                 y3="-0.5799"
                                 z3="2.2917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.6289"
                                 y3="0.6112"
                                 z3="2.2860">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.3472"
                                 y3="-0.0488"
                                 z3="2.9135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.3457"
                                 y3="0.0823"
                                 z3="2.9263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.6277"
                                 y3="-3.3856"
                                 z3="0.0450">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.6273"
                                 y3="3.3855"
                                 z3="0.0201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.6242"
                                 y3="-0.6975"
                                 z3="3.3883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.6223"
                                 y3="0.7364"
                                 z3="3.3942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.7966"
                                 y3="-2.3666"
                                 z3="1.9798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.7954"
                                 y3="2.3892"
                                 z3="1.9670">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.4159"
                                 y3="-2.2595"
                                 z3="1.2769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.4168"
                                 y3="2.2738"
                                 z3="1.2608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="2.7548"
                                 y3="-1.0629"
                                 z3="-2.5057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-2.7539"
                                 y3="1.0336"
                                 z3="-2.5069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="6.6462"
                                 y3="-1.5819"
                                 z3="0.4175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-6.6468"
                                 y3="1.5865"
                                 z3="0.4082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="6.7948"
                                 y3="-0.6584"
                                 z3="-1.9013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-6.7943"
                                 y3="0.6360"
                                 z3="-1.8999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a40" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a41" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a43" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a36" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a37" order="S"/>
                           <bond atomRefs2="a34 a38" order="S"/>
                           <bond atomRefs2="a34 a52" order="S"/>
                           <bond atomRefs2="a35 a39" order="S"/>
                           <bond atomRefs2="a35 a53" order="S"/>
                           <bond atomRefs2="a36 a54" order="S"/>
                           <bond atomRefs2="a37 a55" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                           <bond atomRefs2="a38 a56" order="S"/>
                           <bond atomRefs2="a39 a41" order="S"/>
                           <bond atomRefs2="a39 a57" order="S"/>
                           <bond atomRefs2="a40 a58" order="S"/>
                           <bond atomRefs2="a41 a59" order="S"/>
                        </bondArray>
                        <formula concise="C 31 H 18 N 2 O 8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">528.3402999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C31H18N2O8/c34-28(18-7-5-13-32-16-18)40-26-22(20-9-1-3-11-24(20)38-30(26)36)15-23-21-10-2-4-12-25(21)39-31(37)27(23)41-29(35)19-8-6-14-33-17-19/h1-14,16-17H,15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,28,29,38,39,34,35,20,21,24,25,40,41,11,36,37,32,33,14,15,12,13,18,19,16,17,30,31,22,23,9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.2,33.2,34.1,35.1,36.1,37.1/rA:59OOOOO1O1O1O1N2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s12;s13;s3s12;s4s13;s1s14;s2s15;s14;s15;s1s5s16;s2s6s17;s18;s19;s20;s21;s24s26;s25s27;s3s7;s4s8;s30;s31;s32;s33;s9s32;s10s33;s34;s35;s9s38;s10s39;s11;s11;s20;s21;s24;s25;s26;s27;s28;s29;s34;s35;s36;s37;s38;s39;s40;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1617206 0.0715880 0.0622300</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="136">-18.78765 -18.76788 -18.76765 -14.01098 -14.01089 -10.05690 -10.05680 -10.04813 -10.04791 -10.00272 -10.00260 -9.99946 -9.99921 -9.97296 -9.97178 -9.95799 -9.95783 -9.95183 -9.94933 -9.94924 -9.94721 -9.94712 -9.94122 -9.94119 -9.94033 -9.94026 -9.93952 -9.93943 -9.93760 -9.93756 -9.93524 -9.93515 -9.93391 -9.93387 -9.93035 -9.93026 -1.08060 -1.07894 -1.05029 -1.05017 -0.99044 -0.98951 -0.97112 -0.97085 -0.89421 -0.89418 -0.84104 -0.83039 -0.81099 -0.78845 -0.77294 -0.76937 -0.73811 -0.73539 -0.72307 -0.72295 -0.71767 -0.71447 -0.71088 -0.65618 -0.65139 -0.61969 -0.61565 -0.60954 -0.60163 -0.59831 -0.59520 -0.59242 -0.57149 -0.57050 -0.56976 -0.55007 -0.54765 -0.51771 -0.51589 -0.49600 -0.48871 -0.48199 -0.47183 -0.47167 -0.46838 -0.46580 -0.46210 -0.45351 -0.45120 -0.44463 -0.44315 -0.44169 -0.43574 -0.43394 -0.42946 -0.42769 -0.42384 -0.42264 -0.41447 -0.41207 -0.41027 -0.38939 -0.38917 -0.38465 -0.38235 -0.37943 -0.37881 -0.37696 -0.37432 -0.37293 -0.37159 -0.36614 -0.36114 -0.36098 -0.35583 -0.35506 -0.34489 -0.34445 -0.33135 -0.32621 -0.32056 -0.31880 -0.31075 -0.30804 -0.29257 -0.29123 -0.28321 -0.28278 -0.26825 -0.26817 -0.26099 -0.25812 -0.25011 -0.25004 -0.24343 -0.24277 -0.23494 -0.23419 -0.21314 -0.21304</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="305">-0.11566 -0.10859 -0.09942 -0.09903 -0.07402 -0.07387 -0.06729 -0.06541 -0.05606 -0.05093 -0.02527 -0.02517 0.01236 0.01697 0.03834 0.04513 0.04643 0.05397 0.06651 0.06930 0.08277 0.08334 0.08415 0.08816 0.09167 0.09493 0.10415 0.10839 0.11175 0.11309 0.11773 0.11950 0.11976 0.12449 0.12753 0.13062 0.13644 0.13717 0.14414 0.14552 0.15460 0.15649 0.16191 0.16385 0.17136 0.17282 0.17586 0.17628 0.18230 0.18367 0.18921 0.19277 0.19526 0.20427 0.20598 0.20949 0.21613 0.22059 0.22117 0.22198 0.22590 0.22816 0.23291 0.23554 0.23964 0.24028 0.24472 0.24674 0.24883 0.25113 0.25716 0.26298 0.27245 0.27594 0.27986 0.28204 0.28667 0.28813 0.28829 0.29250 0.29663 0.29938 0.30465 0.30543 0.30741 0.31273 0.31578 0.32014 0.32415 0.32696 0.33135 0.33572 0.34090 0.34567 0.34669 0.34899 0.35295 0.35488 0.35572 0.36239 0.36342 0.36441 0.36758 0.36880 0.37416 0.37454 0.37562 0.37989 0.38855 0.39532 0.39609 0.39969 0.40002 0.40554 0.41030 0.41324 0.41777 0.42854 0.43064 0.43886 0.44164 0.44361 0.44584 0.45584 0.45765 0.46188 0.46696 0.46816 0.47497 0.47510 0.47864 0.48242 0.49049 0.49246 0.49780 0.49896 0.50299 0.50709 0.51279 0.51310 0.52929 0.52943 0.54186 0.54450 0.54715 0.55803 0.55916 0.56522 0.56899 0.57602 0.57632 0.58853 0.59030 0.59971 0.60492 0.60771 0.61048 0.61341 0.62070 0.62407 0.62587 0.63049 0.64021 0.64870 0.64923 0.65472 0.66143 0.66536 0.66580 0.67190 0.67343 0.68045 0.69287 0.69902 0.70313 0.70725 0.71739 0.72831 0.73606 0.73938 0.75087 0.75873 0.76639 0.77421 0.77866 0.79080 0.82371 0.82652 0.82743 0.83164 0.85453 0.85497 0.86232 0.86698 0.86894 0.87684 0.88555 0.88799 0.89897 0.90346 0.90655 0.91145 0.91370 0.92152 0.92815 0.93580 0.94173 0.94283 0.95962 0.96249 0.96550 0.97357 0.97761 0.98107 0.98303 0.98585 0.99146 1.00965 1.01832 1.02843 1.02859 1.04649 1.04856 1.05430 1.05687 1.08840 1.10968 1.11931 1.12309 1.14260 1.15007 1.16023 1.16627 1.17091 1.18469 1.19135 1.21224 1.23092 1.23330 1.23463 1.25997 1.26117 1.27982 1.30022 1.31213 1.32492 1.32559 1.33866 1.38729 1.39386 1.42693 1.42942 1.48193 1.49818 1.51340 1.51505 1.68203 1.68356 1.73468 1.74340 1.76470 1.77589 1.81711 1.89856 22.24536 22.29129 22.30374 22.33502 22.44478 22.45597 22.46116 22.46268 22.50863 22.52335 22.54434 22.55002 22.55279 22.56330 22.57423 22.57692 22.59501 22.59869 22.64272 22.65333 22.65420 22.65984 22.66136 22.67263 22.68347 22.74103 22.74160 22.74816 22.75191 22.78629 22.78679 31.51151 31.51248 41.50802 41.50899 41.53095 41.53247 41.53637 41.56652 41.56676 41.59025</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="446">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                           <bond atomRefs2="a2 a19" order="S"/>
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                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a43" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
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                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
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                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
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                           <bond atomRefs2="a24 a46" order="S"/>
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                           <bond atomRefs2="a25 a47" order="S"/>
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                           <bond atomRefs2="a26 a48" order="S"/>
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                           <bond atomRefs2="a27 a49" order="S"/>
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                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
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                           <bond atomRefs2="a32 a34" order="S"/>
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                           <bond atomRefs2="a33 a35" order="S"/>
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                           <bond atomRefs2="a34 a52" order="S"/>
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                           <bond atomRefs2="a35 a53" order="S"/>
                           <bond atomRefs2="a36 a54" order="S"/>
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                           <bond atomRefs2="a40 a58" order="S"/>
                           <bond atomRefs2="a41 a59" order="S"/>
                        </bondArray>
                        <formula concise="C 31 H 18 N 2 O 8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">528.3402999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C31H18N2O8/c34-28(18-7-5-13-32-16-18)40-26-22(20-9-1-3-11-24(20)38-30(26)36)15-23-21-10-2-4-12-25(21)39-31(37)27(23)41-29(35)19-8-6-14-33-17-19/h1-14,16-17H,15H2">
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                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1424887 0.0676798 0.0533676</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= 416 416 418 418 418 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="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= 39903 NPrTT= 209896 LenC2= 31327 LenP2D= 92923.</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= 446 RedAO= T EigKep= 5.03D-04 NBF= 446</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 446 1.00D-06 EigRej= -1.00D+00 NBFU= 446</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= 414 415 415 415 415 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">-1900.27499795859</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1899.68754673911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.587451219486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.71346054860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.025913809497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.83433706348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.120876514874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.94406508565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.109728022172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.95372430146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009659215812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.95742728124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003702979779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.95769162655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000264345310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.95775837386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066747310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.95695589449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000802479372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.95703792079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000082026297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.95702564970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000012271083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.95703952142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013871718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.95704000338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000481959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.95704003623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.95704003927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.95704003946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.95704003963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.95704003989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000258</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">-1900.95704004</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">1.894982586761e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.405855575572e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.451697637461e+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=      621660 IEndB=      621660 NGot=  2818572288 MDV=  2818166631</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2818166631 LenY=  2817967269</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-5.83523311e-03 2.25401791e-02 4.35093605e+00</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 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 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018825918 -0.004657633 0.003689973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018943589 0.004749980 0.003658360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011718182 0.012173926 -0.012857769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011739661 -0.012089619 -0.012621970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005853961 -0.018833584 -0.025653987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005842068 0.018609394 -0.025944844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019243541 -0.025257348 0.029292078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019262936 0.025652247 0.029080428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003178843 0.003700788 -0.010929925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003069374 -0.003809484 -0.010829038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005919168 -0.008155087 -0.001117235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031501300 0.012911773 0.026382278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036493247 -0.005879380 0.020413071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023510825 0.009886563 -0.001074390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022969629 -0.009387493 -0.001402976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029173718 -0.016169926 -0.007866373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029812678 0.017015486 -0.008819283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004687576 -0.014355589 -0.014304034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004753518 0.014136937 -0.014351837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010180842 0.003834712 0.012623090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009924241 -0.003866161 0.012733112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023227481 0.019199333 0.010996277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023507912 -0.019310281 0.011298794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004193253 -0.008750066 -0.008521188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004117912 0.008623696 -0.008682402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004175940 0.009386517 0.009777420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004017442 -0.009174027 0.009789673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010081524 -0.004345508 0.000033021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010133662 0.004350860 0.000043937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.055049247 0.005103112 -0.014228339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.054971376 -0.005437585 -0.014300068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039107262 -0.008283093 0.014659058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039131614 0.008460201 0.014469086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020316945 -0.008533755 0.024452993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020580625 0.008840498 0.024384075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002864829 0.016132125 -0.039051818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002984811 -0.016585815 -0.038843542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007454794 -0.004428869 0.013120517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007322009 0.004590642 0.012984398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013587201 0.008384269 -0.015958051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013548759 -0.008528480 -0.015814899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011019012 0.001459738 0.004079000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011230644 -0.001489278 0.004150228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007260792 0.004578865 0.001147651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007202815 -0.004502604 0.001122532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000941902 -0.003626980 -0.005235874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000897264 0.003613386 -0.005303221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001817225 0.002601280 0.004622644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001838299 -0.002573956 0.004702969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005671330 -0.002260188 0.000544705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005626740 0.002235008 0.000518245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004464760 -0.003418766 0.004742207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004474430 0.003469140 0.004671879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008073810 -0.000838222 -0.000701212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008098287 0.000834871 -0.000745837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005966346 -0.000297980 0.003003484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005967772 0.000332725 0.003013595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007333924 0.002468205 -0.002537938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007320945 -0.002489519 -0.002502735</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.055049247</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014699734</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.01064157123</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.01052846849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000113102736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.01053589867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007430183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.01082526730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000289368628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.01086423513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038967824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.01082818760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000036047525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.01086673257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038544968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.01086875589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002023326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.01086875852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.01086875941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.01086875938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.01086875941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</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">-1901.01086876</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.892249924163e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.370393921157e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.276679487852e+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=      621660 IEndB=      621660 NGot=  2818572288 MDV=  2818166631</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2818166631 LenY=  2817967269</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="446">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446</array>
                     <array dataType="xsd:string" dictRef="x:label" size="446">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-30T23:15:40.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">O 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 C C C 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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                        <matrix cols="446"
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                        x3="2.96333479"
                        y3="0.85124106"
                        z3="2.05226953"/>
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                        id="a22"
                        x3="-0.34991949"
                        y3="-2.96970188"
                        z3="-0.68242449"/>
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                        id="a23"
                        x3="0.34735315"
                        y3="2.97211604"
                        z3="-0.68220637"/>
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                        id="a24"
                        x3="-3.88043293"
                        y3="-3.03279232"
                        z3="0.50536333"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.87842286"
                        y3="3.03875528"
                        z3="0.50310435"/>
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                        id="a26"
                        x3="-4.29472147"
                        y3="-1.27591777"
                        z3="2.15974218"/>
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                        id="a27"
                        x3="4.29566238"
                        y3="1.2822652"
                        z3="2.15708224"/>
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                        id="a28"
                        x3="-4.75735586"
                        y3="-2.37073831"
                        z3="1.3826014"/>
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                        id="a29"
                        x3="4.75669393"
                        y3="2.37752484"
                        z3="1.37962624"/>
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                        id="a30"
                        x3="2.50725264"
                        y3="-2.36265292"
                        z3="0.22163383"/>
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                        id="a31"
                        x3="-2.50851249"
                        y3="2.36624295"
                        z3="0.21897615"/>
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                        x3="3.79328767"
                        y3="-1.983653"
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                        x3="-3.79349348"
                        y3="1.98588177"
                        z3="-0.41570662"/>
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                        id="a34"
                        x3="4.95153749"
                        y3="-2.73740556"
                        z3="-0.0900879"/>
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                        x3="-4.95240314"
                        y3="2.73991503"
                        z3="-0.09691293"/>
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                        x3="3.91324565"
                        y3="-0.90952207"
                        z3="-1.33432207"/>
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                        x3="-3.91175161"
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                        z3="-1.33679809"/>
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                        x3="6.17626254"
                        y3="-2.38617425"
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                        x3="-6.17609649"
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                        z3="-0.6975992"/>
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                        x3="-6.1993184"
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                        y3="-0.98445905"
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                        id="a59"
                        x3="-7.13229541"
                        y3="0.98330687"
                        z3="-2.07951184"/>
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               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a40" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a10 a41" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a43" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a52" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a53" order="S"/>
                  <bond atomRefs2="a36 a54" order="S"/>
                  <bond atomRefs2="a37 a55" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a56" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a57" order="S"/>
                  <bond atomRefs2="a40 a58" order="S"/>
                  <bond atomRefs2="a41 a59" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">528.3402999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C31H18N2O8/c34-28(18-7-5-13-32-16-18)40-26-22(20-9-1-3-11-24(20)38-30(26)36)15-23-21-10-2-4-12-25(21)39-31(37)27(23)41-29(35)19-8-6-14-33-17-19/h1-14,16-17H,15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,28,29,38,39,34,35,20,21,24,25,40,41,11,36,37,32,33,14,15,12,13,18,19,16,17,30,31,22,23,9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.2,33.2,34.1,35.1,36.1,37.1/rA:59OOOOO1O1O1O1N2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s12;s13;s3s12;s4s13;s1s14;s2s15;s14;s15;s1s5s16;s2s6s17;s18;s19;s20;s21;s24s26;s25s27;s3s7;s4s8;s30;s31;s32;s33;s9s32;s10s33;s34;s35;s9s38;s10s39;s11;s11;s20;s21;s24;s25;s26;s27;s28;s29;s34;s35;s36;s37;s38;s39;s40;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2104</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000157957</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">171</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C31H18N2O8)]</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">
               <atomArray>
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                        id="a1"
                        x3="-1.73012"
                        y3="-3.30602"
                        z3="-0.48032"/>
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                        id="a2"
                        x3="1.72707"
                        y3="3.31002"
                        z3="-0.48082"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.46501"
                        y3="-1.44434"
                        z3="-0.13381"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.46614"
                        y3="1.44573"
                        z3="-0.13118"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.31569"
                        y3="-3.63439"
                        z3="-1.49555"/>
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                        id="a6"
                        x3="-0.31919"
                        y3="3.63507"
                        z3="-1.49604"/>
                  <atom elementType="O"
                        id="a7"
                        x3="2.31246"
                        y3="-3.31191"
                        z3="1.00439"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-2.31465"
                        y3="3.31753"
                        z3="0.99939"/>
                  <atom elementType="N"
                        id="a9"
                        x3="5.09499"
                        y3="-0.55724"
                        z3="-1.91585"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-5.09251"
                        y3="0.55697"
                        z3="-1.91962"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.0013"
                        y3="0.00066"
                        z3="1.82792"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.64285"
                        y3="-1.11565"
                        z3="1.01113"/>
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                        id="a13"
                        x3="0.64312"
                        y3="1.11825"
                        z3="1.01108"/>
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                        id="a14"
                        x3="-2.04441"
                        y3="-1.49605"
                        z3="1.17674"/>
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                        id="a15"
                        x3="2.04442"
                        y3="1.50004"
                        z3="1.17564"/>
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                        id="a16"
                        x3="0.12797"
                        y3="-1.83653"
                        z3="0.12189"/>
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                        id="a17"
                        x3="-0.12929"
                        y3="1.83897"
                        z3="0.12308"/>
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                        id="a18"
                        x3="-2.54374"
                        y3="-2.59563"
                        z3="0.4137"/>
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                        id="a19"
                        x3="2.54212"
                        y3="2.60023"
                        z3="0.41243"/>
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                        id="a20"
                        x3="-2.96204"
                        y3="-0.84627"
                        z3="2.05401"/>
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                        id="a21"
                        x3="2.96334"
                        y3="0.85124"
                        z3="2.05227"/>
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                        id="a22"
                        x3="-0.34992"
                        y3="-2.9697"
                        z3="-0.68242"/>
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                        id="a23"
                        x3="0.34735"
                        y3="2.97212"
                        z3="-0.68221"/>
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                        id="a24"
                        x3="-3.88043"
                        y3="-3.03279"
                        z3="0.50536"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.87842"
                        y3="3.03876"
                        z3="0.5031"/>
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                        id="a26"
                        x3="-4.29472"
                        y3="-1.27592"
                        z3="2.15974"/>
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                        id="a27"
                        x3="4.29566"
                        y3="1.28227"
                        z3="2.15708"/>
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                        id="a28"
                        x3="-4.75736"
                        y3="-2.37074"
                        z3="1.3826"/>
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                        x3="4.75669"
                        y3="2.37753"
                        z3="1.37963"/>
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                        x3="2.50725"
                        y3="-2.36265"
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                        id="a31"
                        x3="-2.50851"
                        y3="2.36624"
                        z3="0.21898"/>
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                        id="a32"
                        x3="3.79329"
                        y3="-1.98365"
                        z3="-0.41185"/>
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                        id="a33"
                        x3="-3.79349"
                        y3="1.98588"
                        z3="-0.41571"/>
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                        x3="4.95154"
                        y3="-2.73741"
                        z3="-0.09009"/>
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                        x3="-4.9524"
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                        z3="-0.09691"/>
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                        y3="-0.90952"
                        z3="-1.33432"/>
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                        x3="-3.91175"
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                        z3="-1.3368"/>
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                        y3="-2.38617"
                        z3="-0.68936"/>
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                        id="a39"
                        x3="-6.1761"
                        y3="2.38753"
                        z3="-0.6976"/>
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                        id="a40"
                        x3="6.20112"
                        y3="-1.29162"
                        z3="-1.58737"/>
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                        id="a41"
                        x3="-6.19932"
                        y3="1.29156"
                        z3="-1.59394"/>
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                        id="a42"
                        x3="0.75492"
                        y3="-0.45931"
                        z3="2.48843"/>
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                        id="a43"
                        x3="-0.75025"
                        y3="0.45925"
                        z3="2.49174"/>
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                        id="a44"
                        x3="-2.63195"
                        y3="0.00409"
                        z3="2.65842"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.6346"
                        y3="0.00071"
                        z3="2.65722"/>
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                        id="a46"
                        x3="-4.20232"
                        y3="-3.87541"
                        z3="-0.11248"/>
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                        id="a47"
                        x3="4.19893"
                        y3="3.88176"
                        z3="-0.11493"/>
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                        id="a49"
                        x3="4.9813"
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                        id="a50"
                        x3="-5.79823"
                        y3="-2.70027"
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                        id="a51"
                        x3="5.7973"
                        y3="2.70806"
                        z3="1.45745"/>
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                        id="a52"
                        x3="4.86699"
                        y3="-3.57652"
                        z3="0.60811"/>
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                        id="a53"
                        x3="-4.8691"
                        y3="3.58014"
                        z3="0.6001"/>
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                        id="a54"
                        x3="3.03549"
                        y3="-0.32309"
                        z3="-1.61985"/>
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                        id="a55"
                        x3="-3.03336"
                        y3="0.32389"
                        z3="-1.62021"/>
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                        id="a56"
                        x3="7.09287"
                        y3="-2.94337"
                        z3="-0.47444"/>
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                        id="a57"
                        x3="-7.09314"
                        y3="2.94491"
                        z3="-0.48504"/>
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                        id="a58"
                        x3="7.13488"
                        y3="-0.98446"
                        z3="-2.07213"/>
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                        id="a59"
                        x3="-7.1323"
                        y3="0.98331"
                        z3="-2.07951"/>
               </atomArray>
               <bondArray>
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                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a40" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a10 a41" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a43" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a52" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a53" order="S"/>
                  <bond atomRefs2="a36 a54" order="S"/>
                  <bond atomRefs2="a37 a55" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a56" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a57" order="S"/>
                  <bond atomRefs2="a40 a58" order="S"/>
                  <bond atomRefs2="a41 a59" order="S"/>
               </bondArray>
               <formula concise="C 31 H 18 N 2 O 8"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">528.3402999999996</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/C31H18N2O8/c34-28(18-7-5-13-32-16-18)40-26-22(20-9-1-3-11-24(20)38-30(26)36)15-23-21-10-2-4-12-25(21)39-31(37)27(23)41-29(35)19-8-6-14-33-17-19/h1-14,16-17H,15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,28,29,38,39,34,35,20,21,24,25,40,41,11,36,37,32,33,14,15,12,13,18,19,16,17,30,31,22,23,9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.2,33.2,34.1,35.1,36.1,37.1/rA:59OOOOO1O1O1O1N2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s12;s13;s3s12;s4s13;s1s14;s2s15;s14;s15;s1s5s16;s2s6s17;s18;s19;s20;s21;s24s26;s25s27;s3s7;s4s8;s30;s31;s32;s33;s9s32;s10s33;s34;s35;s9s38;s10s39;s11;s11;s20;s21;s24;s25;s26;s27;s28;s29;s34;s35;s36;s37;s38;s39;s40;s41;/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-9692.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=000157957-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000157957</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 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 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">0 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 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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">0.000256 0.000057 0.089515 0.022517</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.275720e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">4633.9989685576</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">446</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">1056</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">446</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">141</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">141</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">C31H18N2O8</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.279881"
                                 y3="-3.50619"
                                 z3="-0.582748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.276861"
                                 y3="3.507161"
                                 z3="-0.58193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.642677"
                                 y3="-1.240454"
                                 z3="-0.23651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.643218"
                                 y3="1.238877"
                                 z3="-0.232008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.7910"
                                 y3="-3.562247"
                                 z3="-1.598694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.794714"
                                 y3="3.560498"
                                 z3="-1.596432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.728838"
                                 y3="-2.980662"
                                 z3="0.900775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.730219"
                                 y3="2.98243"
                                 z3="0.899465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="5.123801"
                                 y3="0.117045"
                                 z3="-2.019297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-5.121743"
                                 y3="-0.118687"
                                 z3="-2.019709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.002242"
                                 y3="-0.00119"
                                 z3="1.726149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.489728"
                                 y3="-1.192283"
                                 z3="0.909161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.491178"
                                 y3="1.191382"
                                 z3="0.909518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.829003"
                                 y3="-1.753815"
                                 z3="1.07504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.830132"
                                 y3="1.754152"
                                 z3="1.073806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.368933"
                                 y3="-1.805219"
                                 z3="0.019438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.369632"
                                 y3="1.804491"
                                 z3="0.021996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.179585"
                                 y3="-2.909292"
                                 z3="0.311755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.178504"
                                 y3="2.910498"
                                 z3="0.310838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.823844"
                                 y3="-1.230682"
                                 z3="1.952803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.826705"
                                 y3="1.231612"
                                 z3="1.949936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.044009"
                                 y3="-2.991159"
                                 z3="-0.785136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.046477"
                                 y3="2.990747"
                                 z3="-0.78303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.44712"
                                 y3="-3.51854"
                                 z3="0.403658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.445532"
                                 y3="3.520982"
                                 z3="0.401273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.088384"
                                 y3="-1.831954"
                                 z3="2.058777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.090782"
                                 y3="1.834137"
                                 z3="2.054511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.403226"
                                 y3="-2.97788"
                                 z3="1.281385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.403454"
                                 y3="2.980771"
                                 z3="1.277306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="2.796788"
                                 y3="-2.013781"
                                 z3="0.118302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-2.79751"
                                 y3="2.014146"
                                 z3="0.118772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="4.021572"
                                 y3="-1.468689"
                                 z3="-0.515423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-4.021495"
                                 y3="1.468237"
                                 z3="-0.51567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="5.269025"
                                 y3="-2.063612"
                                 z3="-0.194266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-5.269425"
                                 y3="2.063152"
                                 z3="-0.196272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="3.998867"
                                 y3="-0.387826"
                                 z3="-1.437553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-3.997547"
                                 y3="0.386832"
                                 z3="-1.437105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="6.436697"
                                 y3="-1.554123"
                                 z3="-0.793769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="-6.436325"
                                 y3="1.553031"
                                 z3="-0.796725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="6.317039"
                                 y3="-0.465533"
                                 z3="-1.691405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a41"
                                 x3="-6.315461"
                                 y3="0.463807"
                                 z3="-1.69344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.810043"
                                 y3="-0.358216"
                                 z3="2.38628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.802881"
                                 y3="0.354338"
                                 z3="2.390353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.608296"
                                 y3="-0.344471"
                                 z3="2.557424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.612928"
                                 y3="0.345042"
                                 z3="2.554681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.655563"
                                 y3="-4.395994"
                                 z3="-0.214389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.652139"
                                 y3="4.399021"
                                 z3="-0.216561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.834725"
                                 y3="-1.411264"
                                 z3="2.739798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.838413"
                                 y3="1.413793"
                                 z3="2.73433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.391671"
                                 y3="-3.44151"
                                 z3="1.360178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.391558"
                                 y3="3.445314"
                                 z3="1.354944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.295836"
                                 y3="-2.906772"
                                 z3="0.503661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.29715"
                                 y3="2.906812"
                                 z3="0.501012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="3.051492"
                                 y3="0.07812"
                                 z3="-1.722614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-3.04972"
                                 y3="-0.078936"
                                 z3="-1.720983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="7.418709"
                                 y3="-1.985952"
                                 z3="-0.579317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-7.41865"
                                 y3="1.98485"
                                 z3="-0.583698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="7.202115"
                                 y3="-0.038047"
                                 z3="-2.176325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-7.199938"
                                 y3="0.035644"
                                 z3="-2.178854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a40" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a10 a41" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a43" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a32 a36" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a33 a37" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a34 a38" order="S"/>
                           <bond atomRefs2="a34 a52" order="S"/>
                           <bond atomRefs2="a35 a39" order="S"/>
                           <bond atomRefs2="a35 a53" order="S"/>
                           <bond atomRefs2="a36 a54" order="S"/>
                           <bond atomRefs2="a37 a55" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                           <bond atomRefs2="a38 a56" order="S"/>
                           <bond atomRefs2="a39 a41" order="S"/>
                           <bond atomRefs2="a39 a57" order="S"/>
                           <bond atomRefs2="a40 a58" order="S"/>
                           <bond atomRefs2="a41 a59" order="S"/>
                        </bondArray>
                        <formula concise="C 31 H 18 N 2 O 8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">528.3402999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C31H18N2O8/c34-28(18-7-5-13-32-16-18)40-26-22(20-9-1-3-11-24(20)38-30(26)36)15-23-21-10-2-4-12-25(21)39-31(37)27(23)41-29(35)19-8-6-14-33-17-19/h1-14,16-17H,15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,28,29,38,39,34,35,20,21,24,25,40,41,11,36,37,32,33,14,15,12,13,18,19,16,17,30,31,22,23,9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.2,33.2,34.1,35.1,36.1,37.1/rA:59OOOOO1O1O1O1N2N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s12;s13;s3s12;s4s13;s1s14;s2s15;s14;s15;s1s5s16;s2s6s17;s18;s19;s20;s21;s24s26;s25s27;s3s7;s4s8;s30;s31;s32;s33;s9s32;s10s33;s34;s35;s9s38;s10s39;s11;s11;s20;s21;s24;s25;s26;s27;s28;s29;s34;s35;s36;s37;s38;s39;s40;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1424888 0.0676798 0.0533676</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= 39903 NPrTT= 209896 LenC2= 31327 LenP2D= 92923.</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= 446 RedAO= T EigKep= 5.03D-04 NBF= 446</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 446 1.00D-06 EigRej= -1.00D+00 NBFU= 446</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= 414 414 415 415 415 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">-1900.35786371142</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1899.61434226254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.743521448881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.57369750920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.959355246662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.96272431510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.389026805899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1900.98281259113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020088276025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.00631118007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023498588943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.01043873422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004127554152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.01072394135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000285207129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.01078861783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064676477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.01080554229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016924461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.01084801970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042477412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.01090201146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053991761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.01087365560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000028355864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.01090518898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031533380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.01090666998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001481007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.01090668415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.01090668476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.01090668472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.01090668498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000260</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">-1901.01090668</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">1.892249700104e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.370393911806e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.276679542716e+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=      622388 IEndB=      622388 NGot=  2818572288 MDV=  2818165903</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2818165903 LenY=  2817966541</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= 2818571248 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= 4.30D-14 1.00D-09 XBig12= 1.53D+03 1.82D+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= 4.30D-14 1.00D-09 XBig12= 5.39D+02 4.92D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 2 Test12= 4.30D-14 1.00D-09 XBig12= 2.07D+00 1.14D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 3 Test12= 4.30D-14 1.00D-09 XBig12= 2.30D-03 2.47D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 4 Test12= 4.30D-14 1.00D-09 XBig12= 5.91D-07 4.04D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">38 vectors produced by pass 5 Test12= 4.30D-14 1.00D-09 XBig12= 5.73D-11 5.16D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 4.30D-14 1.00D-09 XBig12= 1.21D-14 6.50D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 905 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 387.41 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">585.051 28.983 314.297 0.017 0.020 262.876</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1105.730 16.964 658.984 0.026 0.078 615.141</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">PT18418.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-30T23:54:25.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="141">-18.83878 -18.83872 -18.83803 -18.83803 -18.78856 -18.78856 -18.77133 -18.77130 -14.01967 -14.01966 -10.05888 -10.05886 -10.04774 -10.04771 -10.00187 -10.00184 -10.00036 -10.00033 -9.97515 -9.97514 -9.96102 -9.96101 -9.96035 -9.96034 -9.95735 -9.95732 -9.95392 -9.95390 -9.95371 -9.94839 -9.94838 -9.93969 -9.93967 -9.93962 -9.93960 -9.93736 -9.93734 -9.93303 -9.93300 -9.93287 -9.93285 -1.04404 -1.04350 -1.02995 -1.02989 -0.97008 -0.96974 -0.96005 -0.95966 -0.88661 -0.88660 -0.82411 -0.81473 -0.79435 -0.77681 -0.76510 -0.76233 -0.72916 -0.72794 -0.71175 -0.71144 -0.70613 -0.70446 -0.69936 -0.64337 -0.63981 -0.61520 -0.60674 -0.60616 -0.59819 -0.59310 -0.59044 -0.58257 -0.56441 -0.55838 -0.55519 -0.53921 -0.53362 -0.50975 -0.50968 -0.48563 -0.48042 -0.47492 -0.47113 -0.46980 -0.45865 -0.45468 -0.45375 -0.44136 -0.44021 -0.43276 -0.42935 -0.42583 -0.42442 -0.42421 -0.41742 -0.41735 -0.41593 -0.41562 -0.41112 -0.41104 -0.40615 -0.38640 -0.38637 -0.37992 -0.37917 -0.37450 -0.37379 -0.37185 -0.36974 -0.36909 -0.36339 -0.35909 -0.35360 -0.35298 -0.35181 -0.35171 -0.34864 -0.34745 -0.32768 -0.32241 -0.31784 -0.31107 -0.30053 -0.29677 -0.29466 -0.28330 -0.28036 -0.27930 -0.26510 -0.26435 -0.26213 -0.26190 -0.24615 -0.24611 -0.24246 -0.24079 -0.22721 -0.22446 -0.21877 -0.21876</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="305">-0.12346 -0.11523 -0.11287 -0.11069 -0.07930 -0.07927 -0.06396 -0.06321 -0.05576 -0.05160 -0.02635 -0.02595 0.01232 0.01334 0.02870 0.03623 0.04779 0.04869 0.06145 0.06835 0.07638 0.07903 0.08094 0.08766 0.08928 0.09199 0.10348 0.10690 0.11225 0.11254 0.11625 0.11644 0.11902 0.12302 0.12317 0.12355 0.12895 0.13161 0.13358 0.13572 0.15001 0.15242 0.15364 0.15833 0.16402 0.16695 0.17049 0.17465 0.18290 0.18399 0.18644 0.18781 0.19135 0.19388 0.20103 0.20288 0.20569 0.21199 0.21510 0.21787 0.22524 0.22560 0.23005 0.23215 0.23490 0.23752 0.23770 0.24030 0.24546 0.24632 0.25937 0.26022 0.26459 0.26646 0.27227 0.27383 0.27743 0.28445 0.28521 0.28866 0.28872 0.29533 0.30291 0.30600 0.31453 0.31638 0.31689 0.31885 0.32390 0.32414 0.32581 0.33105 0.33680 0.33883 0.34019 0.34294 0.34609 0.34958 0.35060 0.35313 0.35545 0.35564 0.36095 0.36299 0.36934 0.36948 0.37066 0.37394 0.37465 0.37550 0.38293 0.38345 0.38391 0.38525 0.39256 0.39409 0.40094 0.40624 0.41320 0.41640 0.41824 0.42176 0.42470 0.43058 0.43127 0.43523 0.43957 0.44859 0.44869 0.45815 0.45898 0.46915 0.47049 0.47266 0.47640 0.48175 0.48600 0.49860 0.50066 0.50725 0.50748 0.51550 0.52260 0.52930 0.53287 0.53837 0.54420 0.54494 0.54861 0.55478 0.55666 0.56850 0.57496 0.57536 0.58310 0.58603 0.59082 0.59815 0.59997 0.60685 0.60809 0.61175 0.61391 0.63073 0.63114 0.63583 0.65203 0.65420 0.66437 0.66481 0.67294 0.67463 0.68004 0.69611 0.70130 0.71200 0.71358 0.72479 0.72622 0.73247 0.74148 0.75978 0.76294 0.78015 0.78138 0.80119 0.80811 0.81215 0.81600 0.82319 0.83643 0.83821 0.84383 0.84981 0.86095 0.87648 0.87658 0.88267 0.88802 0.90334 0.90718 0.90977 0.91218 0.91849 0.92732 0.93430 0.93476 0.93707 0.94656 0.94888 0.95468 0.96666 0.96787 0.96820 0.97994 0.99226 0.99372 1.00163 1.00977 1.02213 1.04063 1.04237 1.06471 1.06790 1.07121 1.09128 1.09765 1.11721 1.12266 1.12526 1.13762 1.14559 1.15953 1.16781 1.17468 1.19025 1.21008 1.21479 1.23121 1.24390 1.25608 1.25710 1.26292 1.26341 1.29684 1.30714 1.32578 1.35288 1.37117 1.37397 1.38117 1.40456 1.47322 1.48731 1.49202 1.49757 1.67943 1.68838 1.71708 1.72549 1.74166 1.75018 1.81018 1.83107 22.22883 22.28822 22.29275 22.31581 22.44107 22.44219 22.45184 22.45416 22.51397 22.51788 22.54035 22.54117 22.55232 22.55485 22.56576 22.57025 22.58669 22.58801 22.62677 22.62970 22.63720 22.64948 22.65304 22.67178 22.67894 22.70049 22.70380 22.73772 22.74161 22.76836 22.77174 31.50507 31.50564 41.50416 41.50539 41.52703 41.52878 41.54133 41.54228 41.56219 41.56946</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 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 C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="59">-0.234308 -0.234264 -0.322793 -0.322921 -0.185563 -0.185676 -0.196621 -0.196417 0.001399 0.001401 -0.711264 0.421226 0.421097 0.222964 0.222604 0.027031 0.027322 0.169365 0.169470 -0.373098 -0.373054 0.111754 0.111875 -0.338349 -0.338352 -0.272512 -0.272467 -0.212468 -0.212486 0.154284 0.154397 0.269920 0.269990 -0.260299 -0.260314 -0.399469 -0.399497 -0.180122 -0.180132 -0.325543 -0.325554 0.253707 0.253717 0.227004 0.227006 0.271841 0.271849 0.236172 0.236168 0.240849 0.240861 0.278927 0.278923 0.279099 0.279063 0.240392 0.240392 0.250737 0.250737</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="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">O 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 C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.234308 -0.234264 -0.322793 -0.322921 -0.185563 -0.185676 -0.196621 -0.196417 0.001399 0.001401 -0.203840 0.421226 0.421097 0.222964 0.222604 0.027031 0.027322 0.169365 0.169470 -0.146094 -0.146049 0.111754 0.111875 -0.066507 -0.066503 -0.036340 -0.036299 0.028381 0.028376 0.154284 0.154397 0.269920 0.269990 0.018629 0.018609 -0.120370 -0.120434 0.060270 0.060260 -0.074807 -0.074817</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.64059807e-03 1.97707422e-03 2.84220813e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.85051347e+02 2.89826362e+01 3.14297348e+02 1.70148733e-02 2.00638159e-02 2.62875525e+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">-4.9320 0.0005 0.0007 0.0009 1.3460 6.8376 13.3202 16.7889 20.8319</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"
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