<?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-KIMIK2122</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000157077</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#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="1.5375"
                        y3="-1.2415"
                        z3="0.7677"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.7195"
                        y3="-1.7566"
                        z3="0.4768"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.2871"
                        y3="0.4717"
                        z3="-0.8322"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.2277"
                        y3="-3.7906"
                        z3="-0.2489"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.0976"
                        y3="-5.7729"
                        z3="0.2137"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.4464"
                        y3="-4.7596"
                        z3="-0.7123"/>
                  <atom elementType="O"
                        id="a7"
                        x3="5.9944"
                        y3="1.5393"
                        z3="-0.7669"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-3.1754"
                        y3="-0.6432"
                        z3="-0.0568"/>
                  <atom elementType="O"
                        id="a9"
                        x3="4.8962"
                        y3="1.2661"
                        z3="-2.7129"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-5.3054"
                        y3="-0.5872"
                        z3="0.8149"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-1.9257"
                        y3="4.1127"
                        z3="-0.3828"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.7041"
                        y3="0.7920"
                        z3="0.7801"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.2935"
                        y3="0.9690"
                        z3="1.3899"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.6079"
                        y3="-2.0500"
                        z3="0.0471"/>
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                        x3="1.2781"
                        y3="0.1496"
                        z3="0.5668"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.9480"
                        y3="-3.5152"
                        z3="0.3201"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.0927"
                        y3="-4.4514"
                        z3="-0.2942"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.5127"
                        y3="-4.0088"
                        z3="0.0596"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.7036"
                        y3="-2.5173"
                        z3="-0.2260"/>
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                        id="a20"
                        x3="4.7561"
                        y3="1.7399"
                        z3="1.3436"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.6642"
                        y3="0.9013"
                        z3="-0.7125"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.0780"
                        y3="1.4297"
                        z3="0.6705"/>
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                        id="a23"
                        x3="-3.0748"
                        y3="-2.0265"
                        z3="0.2279"/>
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                        x3="1.8425"
                        y3="2.3983"
                        z3="1.5045"/>
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                        x3="2.5112"
                        y3="0.7519"
                        z3="-1.3817"/>
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                        id="a26"
                        x3="4.8819"
                        y3="1.2379"
                        z3="-1.4864"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.5513"
                        y3="3.0006"
                        z3="2.6625"/>
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                        id="a28"
                        x3="-4.3491"
                        y3="-0.0396"
                        z3="0.2885"/>
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                        id="a29"
                        x3="-4.3282"
                        y3="1.4030"
                        z3="-0.0623"/>
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                        id="a30"
                        x3="-3.1225"
                        y3="2.0743"
                        z3="-0.0532"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-5.5148"
                        y3="2.0277"
                        z3="-0.3876"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-3.1027"
                        y3="3.4292"
                        z3="-0.3836"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-5.4949"
                        y3="3.3827"
                        z3="-0.7180"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-4.2889"
                        y3="4.0835"
                        z3="-0.7159"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.0298"
                        y3="-0.2343"
                        z3="1.0087"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.3333"
                        y3="0.5358"
                        z3="2.4002"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.7114"
                        y3="-1.8479"
                        z3="-1.0270"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.2717"
                        y3="0.3743"
                        z3="0.9422"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.0312"
                        y3="-3.6972"
                        z3="1.3989"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.0395"
                        y3="-4.5192"
                        z3="-1.3804"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.7133"
                        y3="-4.2246"
                        z3="1.1161"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.6062"
                        y3="-2.3054"
                        z3="-1.2995"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.4921"
                        y3="2.7844"
                        z3="1.1377"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.8470"
                        y3="1.6216"
                        z3="2.4288"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.4319"
                        y3="0.4213"
                        z3="0.9117"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.8423"
                        y3="2.1385"
                        z3="1.0050"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.1846"
                        y3="-2.1704"
                        z3="1.3097"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.8715"
                        y3="-2.5683"
                        z3="-0.2941"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.7450"
                        y3="2.9781"
                        z3="0.5899"/>
                  <atom elementType="H"
                        id="a50"
                        x3="2.4028"
                        y3="0.8620"
                        z3="-2.4528"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.8617"
                        y3="-3.1668"
                        z3="0.1445"/>
                  <atom elementType="H"
                        id="a52"
                        x3="0.0049"
                        y3="-5.7415"
                        z3="1.1812"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-2.2851"
                        y3="-4.5649"
                        z3="-1.6513"/>
                  <atom elementType="H"
                        id="a54"
                        x3="1.2295"
                        y3="4.0362"
                        z3="2.6767"/>
                  <atom elementType="H"
                        id="a55"
                        x3="1.6273"
                        y3="2.4785"
                        z3="3.6098"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-2.1937"
                        y3="1.5790"
                        z3="0.2164"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-6.4594"
                        y3="1.4921"
                        z3="-0.3961"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-6.4183"
                        y3="3.8921"
                        z3="-0.9778"/>
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                        id="a59"
                        x3="-4.2797"
                        y3="5.1388"
                        z3="-0.9745"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-1.2083"
                        y3="3.5069"
                        z3="-0.1290"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a51" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a52" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a53" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a60" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a27 a55" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a58" order="S"/>
                  <bond atomRefs2="a34 a59" order="S"/>
               </bondArray>
               <formula concise="C 23 H 26 O 11"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">452.2394999999997</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/C23H26O11/c1-2-13-14-6-7-30-21(29)15(14)9-32-22(13)34-23-19(27)18(26)17(25)16(33-23)10-31-20(28)11-4-3-5-12(24)8-11/h2-5,8-9,13-14,16-19,22-27H,1,6-7,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,24,33,31,34,20,22,30,25,23,29,32,13,12,21,19,18,17,16,28,26,15,14,11,6,5,4,10,9,7,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.3,15.3,20.3,21.3,28.1,29.1/rA:60OOOOOOOOO1O1OCCCCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s12;s1s2;s1s3s13;s4s14;s5s16;s6s17;s2s18;s12;s12;s7s20;s8s19;s13;s3s21;s7s9s21;s24;s8s10;s28;s29;s29;s11s30;s31;s32s33;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s22;s22;s23;s23;s24;s25;s4;s5;s6;s27;s27;s30;s31;s33;s34;s11;/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-7225.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=000157077.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">000157077</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">16 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">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 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="63">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 12 12 12 13 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 20 21 21 22 22 23 23 24 24 25 27 27 28 29 29 30 30 31 31 32 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">14 15 14 19 15 25 16 51 17 52 18 53 22 26 23 28 26 28 32 60 13 20 21 35 15 24 36 16 37 38 17 39 18 40 19 41 23 42 22 43 44 25 26 45 46 47 48 27 49 50 54 55 29 30 31 32 56 33 57 34 34 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="63">1.4273 1.4293 1.4257 1.4287 1.4356 1.3707 1.4273 0.9725 1.4285 0.9724 1.4252 0.9724 1.444 1.3587 1.4159 1.3642 1.2269 1.2213 1.3611 0.9727 1.5469 1.5241 1.4971 1.1007 1.5427 1.5031 1.1 1.5287 1.0978 1.0974 1.5287 1.0972 1.5289 1.0963 1.5305 1.0968 1.5255 1.0985 1.5155 1.0968 1.0954 1.3415 1.4816 1.0956 1.0947 1.0968 1.0958 1.3374 1.0873 1.0822 1.0845 1.0843 1.4848 1.38 1.3799 1.3947 1.0866 1.3948 1.0859 1.3948 1.3948 1.0861 1.0866</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="111">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="111">14 14 15 16 17 18 22 23 32 13 13 13 20 20 21 12 12 12 15 15 24 1 1 1 2 2 16 1 1 1 3 3 13 4 4 4 14 14 17 5 5 5 16 16 18 6 6 6 17 17 19 2 2 2 18 18 23 12 12 12 22 22 43 12 12 25 7 7 7 20 20 45 8 8 8 19 19 47 13 13 27 3 3 21 7 7 9 24 24 54 8 8 10 28 28 30 29 29 32 29 29 33 11 11 30 31 31 34 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="111">1 2 3 4 5 6 7 8 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="111">15 19 25 51 52 53 26 28 60 20 21 35 21 35 35 15 24 36 24 36 36 2 16 37 16 37 37 3 13 38 13 38 38 14 17 39 17 39 39 16 18 40 18 40 40 17 19 41 19 41 41 18 23 42 23 42 42 22 43 44 43 44 44 25 26 26 20 45 46 45 46 46 19 47 48 47 48 48 27 49 49 21 50 50 9 21 21 54 55 55 10 29 29 30 31 31 32 56 56 33 57 57 30 34 34 34 58 58 33 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="111">111.2332 112.5497 116.239 107.4252 108.1302 107.9886 123.8957 116.2636 108.9777 114.363 111.1219 107.1354 109.9749 107.3896 106.4396 109.2137 114.3589 106.4995 110.3801 107.739 108.3796 109.7341 107.9307 109.1644 110.5206 110.1673 109.2799 110.7449 108.8147 108.5209 113.368 107.0476 108.2008 108.2524 109.3907 106.976 111.3309 110.5753 110.1906 109.4501 108.015 106.2004 111.2239 110.7274 111.0497 109.307 109.3037 107.3508 110.7794 109.6222 110.4054 109.9479 107.5466 108.4778 111.7228 111.0547 107.9628 108.0933 110.8995 110.8794 108.7529 110.2136 107.9861 120.8052 121.028 118.1091 112.0913 107.9216 107.1837 111.8624 109.9219 107.6468 108.5643 108.6257 109.6101 109.9523 110.6528 109.4015 124.0273 118.0237 117.9489 126.1816 109.1547 124.6461 120.9785 116.535 122.4785 120.397 121.625 117.978 125.76 110.9752 123.2648 118.9053 118.9109 122.1838 118.907 121.7837 119.3044 118.905 121.7742 119.3204 119.9981 119.9989 120.003 120.0035 120.0095 119.987 119.9976 120.337 119.6653</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="111">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="171">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="171">15 15 15 14 14 14 19 19 19 14 14 14 25 25 25 15 15 51 51 51 52 52 52 53 53 53 26 26 26 22 22 28 28 28 23 23 60 60 20 20 20 21 21 21 35 35 35 13 13 13 21 21 21 35 35 35 13 13 20 20 35 35 12 12 12 24 24 24 36 36 36 12 12 15 15 36 36 1 1 1 2 2 2 37 37 37 4 4 4 14 14 14 39 39 39 5 5 5 16 16 16 40 40 40 6 6 6 17 17 17 41 41 41 2 2 2 18 18 18 42 42 42 12 12 12 43 43 43 44 44 44 12 12 26 26 12 12 25 25 13 13 49 49 8 8 10 10 28 28 31 31 28 28 30 30 29 29 56 56 29 29 57 57 11 11 30 30 31 31 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="171">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 8 8 8 8 8 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 28 28 28 28 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="171">14 14 14 15 15 15 14 14 14 19 19 19 15 15 15 25 25 16 16 16 17 17 17 18 18 18 22 22 22 26 26 23 23 23 28 28 32 32 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 15 15 15 15 15 15 15 15 15 24 24 24 24 24 24 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="171">2 16 37 3 13 38 1 16 37 18 23 42 1 13 38 21 50 14 17 39 16 18 40 17 19 41 20 45 46 9 21 19 47 48 10 29 30 34 15 24 36 15 24 36 15 24 36 22 43 44 22 43 44 22 43 44 25 26 25 26 25 26 1 3 38 1 3 38 1 3 38 27 49 27 49 27 49 4 17 39 4 17 39 4 17 39 5 18 40 5 18 40 5 18 40 6 19 41 6 19 41 6 19 41 2 23 42 2 23 42 2 23 42 8 47 48 8 47 48 8 47 48 7 45 46 7 45 46 7 45 46 3 50 3 50 7 9 7 9 54 55 54 55 30 31 30 31 32 56 32 56 33 57 33 57 11 34 11 34 34 58 34 58 33 59 33 59 32 59 32 59</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="171">-59.2047 -179.7024 61.6215 -55.8678 178.8836 61.3581 178.9056 -62.18 58.6874 63.2125 -174.9365 -58.405 -85.6672 36.9712 156.2058 -8.1027 173.3708 57.1671 178.6429 -62.0154 59.2407 -61.995 178.8091 -61.9821 59.4182 179.1855 -33.2337 90.3835 -153.9263 -175.1655 5.834 -179.9963 -60.4548 59.0312 -0.0144 -179.94 -0.1108 179.9414 169.6421 45.4054 -74.2707 44.406 -79.8307 160.4933 -71.4802 164.2831 44.607 179.0281 -61.8422 58.1196 -55.1338 63.9958 -176.0424 60.294 179.4237 -60.6145 -18.7009 158.4845 -146.3588 30.8266 97.6138 -85.2008 68.5004 -55.2001 -173.7711 -164.9572 71.3423 -47.2287 -46.7932 -170.4937 70.9353 -118.5314 61.591 117.8561 -62.0215 0.0855 -179.7921 -65.8404 173.8882 51.0436 174.1561 53.8848 -68.9598 52.762 -67.5094 169.6461 72.5478 -168.1778 -44.1954 -167.8546 -48.5802 75.4021 -44.7896 74.4848 -161.5328 -69.8103 169.687 47.601 170.0621 49.5594 -72.5266 46.2628 -74.2398 163.6742 -176.3962 64.2737 -56.3298 -55.8916 -175.2217 64.1748 65.7353 -53.5948 -174.1983 58.7918 -59.9165 179.1193 179.5316 60.8234 -60.1409 -58.0769 -176.7851 62.2506 57.1626 -64.2155 176.2564 -63.3182 175.3037 55.7755 178.4847 57.1065 -62.4216 -1.1921 177.1159 -178.4577 -0.1497 -4.9088 176.107 172.3505 -6.6337 -179.9241 0.0839 -0.0464 179.9615 -30.0143 149.9357 150.0579 -29.992 179.9571 -0.8521 0.0088 179.1996 -179.9575 -0.1722 -0.0092 179.7761 -179.9461 0.0017 0.8427 -179.2095 -0.0008 179.9454 -179.7915 0.1546 179.9364 -0.031 -0.0114 -179.9788 0.0109 179.9786 -179.9352 0.0325</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="171">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">355</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">360</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">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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= 32896 NPrTT= 169282 LenC2= 25663 LenP2D= 75431.</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= 392 RedAO= T EigKep= 6.76D-04 NBF= 392</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 392 1.00D-06 EigRej= -1.00D+00 NBFU= 392</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 37 out of a maximum of 355</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="174">0.00293 0.00401 0.00558 0.00571 0.00664 0.00731 0.00792 0.00858 0.00923 0.01026 0.01161 0.01248 0.01281 0.01371 0.01488 0.01643 0.01761 0.01949 0.01983 0.02153 0.02157 0.02159 0.02203 0.02215 0.02248 0.02263 0.02319 0.02638 0.02662 0.02862 0.02921 0.02940 0.03073 0.03155 0.03628 0.03772 0.04193 0.04325 0.04400 0.04672 0.04816 0.04831 0.04931 0.05063 0.05232 0.05298 0.05393 0.05489 0.05554 0.05671 0.05895 0.06018 0.06093 0.06298 0.06426 0.06547 0.06593 0.06945 0.07214 0.07405 0.07764 0.07847 0.08323 0.08640 0.09318 0.09567 0.10246 0.10989 0.11153 0.11617 0.11863 0.12686 0.13011 0.13944 0.15579 0.15657 0.15884 0.15977 0.15992 0.16000 0.16003 0.16010 0.16012 0.16054 0.16381 0.16648 0.16705 0.16948 0.17459 0.17650 0.18380 0.19097 0.19223 0.19736 0.20244 0.20944 0.21946 0.22021 0.22651 0.23201 0.23438 0.23525 0.24005 0.24641 0.24818 0.25078 0.25181 0.26596 0.27129 0.27540 0.27805 0.28404 0.28574 0.29182 0.29341 0.29684 0.29863 0.30412 0.31705 0.32248 0.33503 0.33612 0.33638 0.33722 0.33890 0.33916 0.33975 0.34008 0.34045 0.34072 0.34148 0.34162 0.34180 0.34240 0.34303 0.34362 0.35077 0.35213 0.35253 0.35281 0.35304 0.35425 0.35496 0.35651 0.35769 0.37277 0.38846 0.39643 0.40325 0.41244 0.42066 0.42619 0.43264 0.44418 0.45302 0.45629 0.46530 0.47096 0.48329 0.48792 0.49516 0.49913 0.51270 0.52042 0.52930 0.53191 0.54142 0.54462 0.55217 0.58336 0.80826 0.91877 0.94394 4.42690</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.62581875D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00131638 0.00000296 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000064 0.00000008 0.00000008</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="345">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000182 0.000021 0.007086 0.001316</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">-4.526557e-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="63">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 12 12 12 13 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 20 21 21 22 22 23 23 24 24 25 27 27 28 29 29 30 30 31 31 32 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">14 15 14 19 15 25 16 51 17 52 18 53 22 26 23 28 26 28 32 60 13 20 21 35 15 24 36 16 37 38 17 39 18 40 19 41 23 42 22 43 44 25 26 45 46 47 48 27 49 50 54 55 29 30 31 32 56 33 57 34 34 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="63">1.4519 1.4499 1.4647 1.4864 1.5061 1.4022 1.4657 0.9901 1.4639 0.9912 1.4606 0.9923 1.493 1.4084 1.4782 1.4033 1.2521 1.2531 1.3992 0.9987 1.5621 1.5413 1.5233 1.1113 1.542 1.5197 1.1057 1.5388 1.1128 1.1004 1.5385 1.1097 1.5403 1.1129 1.5409 1.1111 1.5234 1.1117 1.5315 1.1049 1.1067 1.3642 1.4925 1.1078 1.1014 1.1048 1.1025 1.3548 1.0995 1.0932 1.0952 1.0978 1.4918 1.4169 1.4167 1.4117 1.0942 1.4133 1.0941 1.4162 1.4129 1.0952 1.0942</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="111">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="111">14 14 15 16 17 18 22 23 32 13 13 13 20 20 21 12 12 12 15 15 24 1 1 1 2 2 16 1 1 1 3 3 13 4 4 4 14 14 17 5 5 5 16 16 18 6 6 6 17 17 19 2 2 2 18 18 23 12 12 12 22 22 43 12 12 25 7 7 7 20 20 45 8 8 8 19 19 47 13 13 27 3 3 21 7 7 9 24 24 54 8 8 10 28 28 30 29 29 32 29 29 33 11 11 30 31 31 34 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="111">1 2 3 4 5 6 7 8 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="111">15 19 25 51 52 53 26 28 60 20 21 35 21 35 35 15 24 36 24 36 36 2 16 37 16 37 37 3 13 38 13 38 38 14 17 39 17 39 39 16 18 40 18 40 40 17 19 41 19 41 41 18 23 42 23 42 42 22 43 44 43 44 44 25 26 26 20 45 46 45 46 46 19 47 48 47 48 48 27 49 49 21 50 50 9 21 21 54 55 55 10 29 29 30 31 31 32 56 56 33 57 57 30 34 34 34 58 58 33 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="111">115.779 110.4111 116.2868 109.0217 108.1224 107.4459 120.6553 118.9366 110.426 114.2728 110.3902 106.4086 109.4476 107.7569 108.3383 108.2186 114.0329 108.6831 110.0736 106.7035 108.8679 108.0943 107.2063 110.319 109.2861 109.9331 111.892 109.854 107.6782 110.8845 111.3238 103.0643 113.9972 112.6479 105.4219 111.4497 109.1688 107.8389 110.2977 111.6862 106.1049 110.0392 112.1837 107.9956 108.7994 110.6988 107.5023 111.005 109.1104 108.4904 110.0169 107.857 107.3495 109.4017 114.6845 108.9441 108.5093 108.7568 110.6989 110.5965 110.1072 109.2049 107.4615 121.2635 122.0857 116.6193 112.4747 107.4842 103.9225 111.2422 112.378 108.9684 104.0733 109.8104 110.3492 112.6322 110.1417 109.7143 123.7399 116.9338 119.3245 124.4455 112.4471 123.0869 117.9823 117.5727 124.4205 121.3679 121.9181 116.7102 123.1881 110.1224 126.6492 119.2106 120.2685 120.3854 119.9162 118.9221 121.1594 119.0247 119.4504 121.524 121.617 118.2597 120.1211 121.0429 119.7597 119.1917 119.4353 119.0477 121.5122</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="111">-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 =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="170">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="170">15 15 15 14 14 14 19 19 19 14 14 14 25 25 25 15 15 51 51 51 52 52 52 53 53 53 26 26 26 22 22 28 28 28 23 23 60 60 20 20 20 21 21 21 35 35 35 13 13 13 21 21 21 35 35 35 13 13 20 20 35 35 12 12 12 24 24 24 36 36 36 12 12 15 15 36 36 1 1 1 2 2 2 37 37 37 4 4 4 14 14 14 39 39 39 5 5 5 16 16 16 40 40 40 6 6 6 17 17 17 41 41 41 2 2 2 18 18 18 42 42 42 12 12 12 43 43 43 44 44 44 12 12 26 26 12 12 25 25 13 13 49 49 8 8 10 10 28 28 31 31 28 28 30 30 29 29 56 56 29 29 57 57 11 11 30 30 31 31 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="170">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 8 8 8 8 8 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 28 28 28 28 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="170">14 14 14 15 15 15 14 14 14 19 19 19 15 15 15 25 25 16 16 16 17 17 17 18 18 18 22 22 22 26 26 23 23 23 28 28 32 32 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 15 15 15 15 15 15 15 15 15 24 24 24 24 24 24 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="170">2 16 37 3 13 38 1 16 37 18 23 42 1 13 38 21 50 14 17 39 16 18 40 17 19 41 20 45 46 9 21 19 47 48 10 29 30 34 15 24 36 15 24 36 15 24 36 22 43 44 22 43 44 22 43 44 25 26 25 26 25 26 1 3 38 1 3 38 1 3 38 27 49 27 49 27 49 4 17 39 4 17 39 4 17 39 5 18 40 5 18 40 5 18 40 6 19 41 6 19 41 6 19 41 2 23 42 2 23 42 2 23 42 8 47 48 8 47 48 8 47 48 7 45 46 7 45 46 7 45 46 3 50 3 50 7 9 7 9 54 55 54 55 30 31 30 31 32 56 32 56 33 57 33 57 11 34 11 34 34 58 34 58 33 59 33 59 32 59 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="170">-56.7525 -174.4582 63.4758 -67.0185 171.591 46.2477 177.7664 -65.8717 57.2966 66.4082 -169.5139 -51.9561 -80.4243 38.7549 161.3546 -8.242 173.3651 63.8217 -177.2198 -57.5489 -57.3899 -179.9207 62.5406 51.2846 170.3705 -69.2622 -35.341 87.4377 -157.146 -174.9311 6.7888 -143.9816 -23.1858 97.8799 -21.5687 156.2603 -8.6141 170.8545 174.3489 51.5012 -70.1378 50.4821 -72.3656 165.9954 -66.8642 170.2881 48.649 -178.941 -57.8483 61.1425 -54.5701 66.5226 -174.4865 63.0384 -175.8689 -56.8781 -22.498 155.3883 -149.1062 28.7801 93.6504 -88.4634 60.8478 -59.6212 -175.6864 -173.9292 65.6019 -50.4633 -55.9515 -176.4204 67.5143 -121.6034 58.8849 116.5661 -62.9456 -0.0666 -179.5783 -68.9964 174.2534 54.4067 174.0785 57.3283 -62.5184 52.0816 -64.6686 175.4847 67.1261 -173.8913 -53.999 -171.6226 -52.6401 67.2523 -53.3042 65.6784 -174.4292 -65.7151 176.175 56.3172 172.0702 53.9602 -65.8976 52.6473 -65.4626 174.6796 -178.935 61.5354 -60.2778 -58.8363 -178.3659 59.8208 60.0745 -59.4551 178.7317 65.3405 -53.5451 -176.3783 -174.8473 66.2672 -56.5661 -52.7975 -171.683 65.4837 59.4055 -61.2352 176.2724 -62.0495 177.3099 54.8174 -179.8176 59.5418 -62.9507 0.1651 178.3924 -177.8317 0.3955 -3.9654 177.8758 174.0136 -4.1451 -179.2153 0.0538 0.2854 179.5544 -21.7875 162.426 155.948 -19.8385 -174.1159 5.347 1.6656 -178.8715 176.5381 -3.1276 0.8014 -178.8643 176.4398 -3.0191 -3.0107 177.5303 -1.9469 178.9292 177.7116 -1.4123 -177.5886 1.6305 1.8883 -178.8926 0.6128 -178.5865 179.7416</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="170">-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.5375"
                                 y3="-1.2415"
                                 z3="0.7677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.7195"
                                 y3="-1.7566"
                                 z3="0.4768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.2871"
                                 y3="0.4717"
                                 z3="-0.8322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.2277"
                                 y3="-3.7906"
                                 z3="-0.2489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.0976"
                                 y3="-5.7729"
                                 z3="0.2137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.4464"
                                 y3="-4.7596"
                                 z3="-0.7123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.9944"
                                 y3="1.5393"
                                 z3="-0.7669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.1754"
                                 y3="-0.6432"
                                 z3="-0.0568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.8962"
                                 y3="1.2661"
                                 z3="-2.7129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-5.3054"
                                 y3="-0.5872"
                                 z3="0.8149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.9257"
                                 y3="4.1127"
                                 z3="-0.3828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.7041"
                                 y3="0.7920"
                                 z3="0.7801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.2935"
                                 y3="0.9690"
                                 z3="1.3899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.6079"
                                 y3="-2.0500"
                                 z3="0.0471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.2781"
                                 y3="0.1496"
                                 z3="0.5668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.9480"
                                 y3="-3.5152"
                                 z3="0.3201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.0927"
                                 y3="-4.4514"
                                 z3="-0.2942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.5127"
                                 y3="-4.0088"
                                 z3="0.0596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.7036"
                                 y3="-2.5173"
                                 z3="-0.2260">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.7561"
                                 y3="1.7399"
                                 z3="1.3436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.6642"
                                 y3="0.9013"
                                 z3="-0.7125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.0780"
                                 y3="1.4297"
                                 z3="0.6705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.0748"
                                 y3="-2.0265"
                                 z3="0.2279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.8425"
                                 y3="2.3983"
                                 z3="1.5045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.5112"
                                 y3="0.7519"
                                 z3="-1.3817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.8819"
                                 y3="1.2379"
                                 z3="-1.4864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.5513"
                                 y3="3.0006"
                                 z3="2.6625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.3491"
                                 y3="-0.0396"
                                 z3="0.2885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.3282"
                                 y3="1.4030"
                                 z3="-0.0623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-3.1225"
                                 y3="2.0743"
                                 z3="-0.0532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-5.5148"
                                 y3="2.0277"
                                 z3="-0.3876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-3.1027"
                                 y3="3.4292"
                                 z3="-0.3836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-5.4949"
                                 y3="3.3827"
                                 z3="-0.7180">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-4.2889"
                                 y3="4.0835"
                                 z3="-0.7159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.0298"
                                 y3="-0.2343"
                                 z3="1.0087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.3333"
                                 y3="0.5358"
                                 z3="2.4002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.7114"
                                 y3="-1.8479"
                                 z3="-1.0270">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.2717"
                                 y3="0.3743"
                                 z3="0.9422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.0312"
                                 y3="-3.6972"
                                 z3="1.3989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.0395"
                                 y3="-4.5192"
                                 z3="-1.3804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.7133"
                                 y3="-4.2246"
                                 z3="1.1161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.6062"
                                 y3="-2.3054"
                                 z3="-1.2995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.4921"
                                 y3="2.7844"
                                 z3="1.1377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.8470"
                                 y3="1.6216"
                                 z3="2.4288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.4319"
                                 y3="0.4213"
                                 z3="0.9117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.8423"
                                 y3="2.1385"
                                 z3="1.0050">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.1846"
                                 y3="-2.1704"
                                 z3="1.3097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.8715"
                                 y3="-2.5683"
                                 z3="-0.2941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.7450"
                                 y3="2.9781"
                                 z3="0.5899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="2.4028"
                                 y3="0.8620"
                                 z3="-2.4528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.8617"
                                 y3="-3.1668"
                                 z3="0.1445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="0.0049"
                                 y3="-5.7415"
                                 z3="1.1812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-2.2851"
                                 y3="-4.5649"
                                 z3="-1.6513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="1.2295"
                                 y3="4.0362"
                                 z3="2.6767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="1.6273"
                                 y3="2.4785"
                                 z3="3.6098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-2.1937"
                                 y3="1.5790"
                                 z3="0.2164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-6.4594"
                                 y3="1.4921"
                                 z3="-0.3961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-6.4183"
                                 y3="3.8921"
                                 z3="-0.9778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-4.2797"
                                 y3="5.1388"
                                 z3="-0.9745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-1.2083"
                                 y3="3.5069"
                                 z3="-0.1290">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a51" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a52" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a53" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a60" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a27 a55" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a56" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a57" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a58" order="S"/>
                           <bond atomRefs2="a34 a59" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 26 O 11"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">452.2394999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H26O11/c1-2-13-14-6-7-30-21(29)15(14)9-32-22(13)34-23-19(27)18(26)17(25)16(33-23)10-31-20(28)11-4-3-5-12(24)8-11/h2-5,8-9,13-14,16-19,22-27H,1,6-7,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,24,33,31,34,20,22,30,25,23,29,32,13,12,21,19,18,17,16,28,26,15,14,11,6,5,4,10,9,7,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.3,15.3,20.3,21.3,28.1,29.1/rA:60OOOOOOOOO1O1OCCCCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s12;s1s2;s1s3s13;s4s14;s5s16;s6s17;s2s18;s12;s12;s7s20;s8s19;s13;s3s21;s7s9s21;s24;s8s10;s28;s29;s29;s11s30;s31;s32s33;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s22;s22;s23;s23;s24;s25;s4;s5;s6;s27;s27;s30;s31;s33;s34;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1289605 0.0833612 0.0560619</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="121">-18.80194 -18.78475 -18.77607 -18.77155 -18.76684 -18.74859 -10.03432 -10.03386 -10.03155 -10.02532 -9.98629 -9.98277 -9.97978 -9.97626 -9.97604 -9.97594 -9.97307 -9.96987 -9.94582 -9.94223 -9.93434 -9.93025 -9.92657 -9.92514 -9.92135 -9.91539 -9.91521 -9.91252 -9.90823 -1.05858 -1.04685 -1.02643 -1.02005 -1.00375 -0.98612 -0.97718 -0.96746 -0.96229 -0.95341 -0.94945 -0.80556 -0.80440 -0.76578 -0.75245 -0.73958 -0.73295 -0.71890 -0.70607 -0.69136 -0.67275 -0.65298 -0.64351 -0.62129 -0.61278 -0.59124 -0.59037 -0.57732 -0.57102 -0.55619 -0.53785 -0.53444 -0.52246 -0.51797 -0.51385 -0.51159 -0.50524 -0.49416 -0.48911 -0.47733 -0.47337 -0.46196 -0.45415 -0.44960 -0.44681 -0.44605 -0.43963 -0.43537 -0.43257 -0.42412 -0.42301 -0.41672 -0.40672 -0.40286 -0.40055 -0.39646 -0.39323 -0.38408 -0.38345 -0.37872 -0.37356 -0.37096 -0.36779 -0.35918 -0.35060 -0.34843 -0.34584 -0.34134 -0.33491 -0.33236 -0.32395 -0.32148 -0.31465 -0.31119 -0.30814 -0.30722 -0.30360 -0.29270 -0.28782 -0.27969 -0.27428 -0.26607 -0.26392 -0.25726 -0.24958 -0.24723 -0.23760 -0.23493 -0.22988 -0.22562 -0.22412 -0.21002</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="266">-0.08085 -0.07872 -0.05776 -0.03774 -0.00075 0.00541 0.01186 0.01639 0.01951 0.03129 0.04135 0.04956 0.05423 0.05940 0.06838 0.07169 0.07885 0.08221 0.08504 0.09549 0.09851 0.10139 0.10292 0.10387 0.10904 0.11062 0.11579 0.12055 0.12278 0.12777 0.13095 0.13413 0.13744 0.14018 0.14570 0.14727 0.15408 0.15742 0.15858 0.16333 0.16545 0.17335 0.17729 0.18235 0.18371 0.18452 0.18612 0.19199 0.19533 0.19953 0.20859 0.20931 0.21561 0.21754 0.22287 0.22549 0.22750 0.22892 0.23812 0.24084 0.24649 0.25032 0.25739 0.26333 0.26658 0.27245 0.27304 0.27786 0.28104 0.28431 0.28543 0.28991 0.29649 0.30086 0.30402 0.30826 0.31332 0.31656 0.32191 0.32572 0.32815 0.33682 0.33878 0.34447 0.34796 0.35067 0.35803 0.36280 0.36893 0.37094 0.37393 0.37573 0.37868 0.37986 0.38454 0.38729 0.39433 0.39499 0.40152 0.40982 0.41650 0.41663 0.42034 0.42923 0.43096 0.43483 0.43914 0.44256 0.45480 0.45864 0.46480 0.46704 0.47428 0.48061 0.48224 0.49006 0.49038 0.49691 0.50758 0.51460 0.51891 0.52470 0.53025 0.54156 0.54260 0.54736 0.56170 0.56704 0.57017 0.58404 0.59092 0.61068 0.61463 0.62232 0.63603 0.64263 0.64723 0.64914 0.65595 0.67185 0.68014 0.68672 0.69653 0.71197 0.72004 0.73074 0.73955 0.74812 0.75639 0.76071 0.77598 0.78485 0.80395 0.80502 0.81755 0.82241 0.82856 0.83097 0.84117 0.84543 0.85358 0.85892 0.86214 0.86936 0.87583 0.88083 0.89023 0.89163 0.90055 0.90710 0.91663 0.92140 0.92807 0.93901 0.94147 0.94575 0.95131 0.96239 0.96711 0.96970 0.98352 0.98818 0.99697 1.00012 1.02234 1.03246 1.04506 1.05600 1.06103 1.06792 1.07446 1.07932 1.09199 1.10408 1.10729 1.11472 1.12232 1.13201 1.14352 1.15414 1.15791 1.16671 1.17877 1.18657 1.20334 1.22302 1.24413 1.25060 1.25637 1.26708 1.28941 1.29322 1.30636 1.32971 1.34205 1.38382 1.41446 1.43900 1.46311 1.47074 1.52450 1.60454 1.64258 1.65686 1.70585 1.71760 1.75405 1.76725 1.78854 1.80183 1.83831 1.91571 22.27516 22.32547 22.40424 22.43460 22.48639 22.49231 22.49996 22.51833 22.52301 22.53793 22.54158 22.58226 22.59884 22.60609 22.62394 22.63168 22.64247 22.66675 22.67828 22.69016 22.69221 22.70490 22.80139 41.45033 41.49178 41.50769 41.50849 41.51541 41.52793 41.54218 41.54875 41.55814 41.57302 41.58600</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="392">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</array>
                     <array dataType="xsd:string"
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                        <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">59  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">60  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.7958 1.9551 5.4183</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.8150</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-221.9876 -221.1462 -197.7828</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.6126 42.0178 4.2513</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.3488 -7.5073 15.8561 -4.6126 42.0178 4.2513</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-28.5206 204.1484 25.7806 -32.2154 57.5619 107.8605 -47.4918 -49.5414 48.7374 33.1213</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14667.3816 -10098.9530 -1446.3411 -747.5551 1251.4829 -94.1017 -298.5342 126.4711 67.5272 -3809.0728 -2916.9050 -1494.0105 156.6172 158.9455 -5.8206</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.251785"
                                 y3="-1.051626"
                                 z3="0.519722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.974332"
                                 y3="-1.836188"
                                 z3="0.461747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.931784"
                                 y3="0.813593"
                                 z3="-0.987762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.15721"
                                 y3="-3.703058"
                                 z3="-0.466958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.234408"
                                 y3="-5.806204"
                                 z3="0.107067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.488586"
                                 y3="-5.08542"
                                 z3="-0.521445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.706418"
                                 y3="1.918542"
                                 z3="-0.54218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.522129"
                                 y3="-0.986652"
                                 z3="-0.292723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.683626"
                                 y3="1.900437"
                                 z3="-2.581731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-5.0361"
                                 y3="-0.337415"
                                 z3="1.365871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.884806"
                                 y3="3.083495"
                                 z3="-1.463866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.260278"
                                 y3="0.971655"
                                 z3="0.818954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.802073"
                                 y3="1.14968"
                                 z3="1.349997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.358982"
                                 y3="-1.999831"
                                 z3="-0.122091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.855557"
                                 y3="0.340801"
                                 z3="0.44022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.885041"
                                 y3="-3.409783"
                                 z3="0.199371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.108553"
                                 y3="-4.454345"
                                 z3="-0.337898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.545986"
                                 y3="-4.195285"
                                 z3="0.151297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.944751"
                                 y3="-2.748495"
                                 z3="-0.198155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.309503"
                                 y3="1.83467"
                                 z3="1.546968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.318948"
                                 y3="1.255979"
                                 z3="-0.676404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.680437"
                                 y3="1.582805"
                                 z3="0.912363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.337784"
                                 y3="-2.34272"
                                 z3="0.266127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.343128"
                                 y3="2.596415"
                                 z3="1.425253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.205243"
                                 y3="1.163858"
                                 z3="-1.458807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.576462"
                                 y3="1.691919"
                                 z3="-1.351767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.92603"
                                 y3="3.195142"
                                 z3="2.56678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.22904"
                                 y3="-0.033793"
                                 z3="0.456635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.832114"
                                 y3="1.343022"
                                 z3="0.041456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-2.586759"
                                 y3="1.538126"
                                 z3="-0.605581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.649917"
                                 y3="2.451937"
                                 z3="0.371045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-2.140005"
                                 y3="2.846013"
                                 z3="-0.893094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-4.212777"
                                 y3="3.751871"
                                 z3="0.029617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-2.962159"
                                 y3="3.959646"
                                 z3="-0.59409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.526008"
                                 y3="-0.094905"
                                 z3="0.982762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.734899"
                                 y3="0.700334"
                                 z3="2.358065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.318865"
                                 y3="-1.811861"
                                 z3="-1.218117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.210587"
                                 y3="0.459847"
                                 z3="0.685068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.975231"
                                 y3="-3.495751"
                                 z3="1.302064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.093378"
                                 y3="-4.403421"
                                 z3="-1.449528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.575473"
                                 y3="-4.342571"
                                 z3="1.252228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.887053"
                                 y3="-2.614402"
                                 z3="-1.300218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.049903"
                                 y3="2.906354"
                                 z3="1.477491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.351879"
                                 y3="1.57223"
                                 z3="2.621215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.981064"
                                 y3="0.521486"
                                 z3="1.014387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.466704"
                                 y3="2.220864"
                                 z3="1.345704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.426098"
                                 y3="-2.309252"
                                 z3="1.366915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.091625"
                                 y3="-3.033203"
                                 z3="-0.146617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.350047"
                                 y3="3.170502"
                                 z3="0.487593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="2.207885"
                                 y3="1.385781"
                                 z3="-2.529266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.851039"
                                 y3="-3.085646"
                                 z3="-0.123885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="1.158421"
                                 y3="-6.004171"
                                 z3="-0.192188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-2.142627"
                                 y3="-6.010731"
                                 z3="-0.427768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="0.591186"
                                 y3="4.237887"
                                 z3="2.574129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="0.894971"
                                 y3="2.660158"
                                 z3="3.52488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-1.982894"
                                 y3="0.663546"
                                 z3="-0.865855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-5.600038"
                                 y3="2.285069"
                                 z3="0.887305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-4.843531"
                                 y3="4.616316"
                                 z3="0.262923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-2.606144"
                                 y3="4.964399"
                                 z3="-0.841082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-0.348474"
                                 y3="2.241448"
                                 z3="-1.489143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a51" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a52" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a53" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a60" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a27 a55" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a56" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a57" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a58" order="S"/>
                           <bond atomRefs2="a34 a59" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 26 O 11"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">452.2394999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H26O11/c1-2-13-14-6-7-30-21(29)15(14)9-32-22(13)34-23-19(27)18(26)17(25)16(33-23)10-31-20(28)11-4-3-5-12(24)8-11/h2-5,8-9,13-14,16-19,22-27H,1,6-7,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,24,33,31,34,20,22,30,25,23,29,32,13,12,21,19,18,17,16,28,26,15,14,11,6,5,4,10,9,7,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.3,15.3,20.3,21.3,28.1,29.1/rA:60OOOOOOOOO1O1OCCCCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s12;s1s2;s1s3s13;s4s14;s5s16;s6s17;s2s18;s12;s12;s7s20;s8s19;s13;s3s21;s7s9s21;s24;s8s10;s28;s29;s29;s11s30;s31;s32s33;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s22;s22;s23;s23;s24;s25;s4;s5;s6;s27;s27;s30;s31;s33;s34;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1315218 0.0954285 0.0623329</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= 367 367 367 368 368 MxSgAt= 60 MxSgA2= 60.</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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= 32896 NPrTT= 169282 LenC2= 26371 LenP2D= 77910.</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= 392 RedAO= T EigKep= 7.38D-04 NBF= 392</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 392 1.00D-06 EigRej= -1.00D+00 NBFU= 392</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= 373 373 373 373 373 MxSgAt= 60 MxSgA2= 60.</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">-1716.69119354706</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1716.59311647189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.098077075168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1717.08661538035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.493498908458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1716.98384560289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.102769777465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1717.26340231884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.279556715949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1717.30067464166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037272322821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1717.30157564163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000900999972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1717.30222610437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000650462742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1717.30229581225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069707884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1717.30248929176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000193479503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1717.30252911778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039826024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1717.30250244502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000026672766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1717.30253829249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035847479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1717.30253939729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001104799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1717.30253942421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1717.30253942484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1717.30253942482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1717.30253942489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000070</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1717.30253942</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.712033580532e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.147717867812e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.318738973919e+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=      485150 IEndB=      485150 NGot=  2818572288 MDV=  2818257835</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2818257835 LenY=  2818103730</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">3.13103116e-01 7.69205359e-01 2.13172626e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="60">8 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009427094 -0.008494876 0.006170602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000813012 0.021547599 0.025382377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015372222 0.002723402 -0.003635407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009776755 -0.017384278 -0.020182605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008167738 -0.025140506 -0.015587710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024232612 -0.015748975 0.007742703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031984449 0.011641138 -0.009386959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016596380 0.017256380 -0.013446589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007771916 0.003559405 -0.039506799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034837150 -0.032508541 0.019258184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014280176 0.027289100 -0.003882445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002439969 -0.004375280 0.004580373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004897246 -0.006339729 0.000494201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000809319 -0.020105609 -0.003968454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005234898 0.017443026 0.030899993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004726281 0.008523450 -0.002341719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005160943 0.006415869 0.015077699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005796396 0.011578682 -0.009473248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017935225 0.005767112 0.000927656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001585931 0.000673174 -0.000076366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010176020 0.006211528 0.005392351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002834999 0.000723990 0.017243848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007311007 -0.026906204 0.008477296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001789545 -0.005844742 -0.010751293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006603469 0.001346463 -0.023440195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027613594 -0.008942242 0.018580973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003311106 0.006780740 0.008944789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008321030 0.040339552 -0.012822867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006393879 -0.031764977 0.005699603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014980825 0.008283547 0.000178237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025810370 0.007106226 -0.004070430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010509779 -0.008991244 0.001204925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004760525 0.003526719 -0.001555040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004073494 0.017611190 -0.005136206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000950455 -0.006920391 0.005126150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004281462 -0.001928797 0.003335160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000399313 0.000985493 -0.010310534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006181347 0.000428860 -0.006203246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010004445 0.003087801 0.012299792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002008852 0.000792485 -0.005190055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003369984 -0.000766110 0.004253384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001139097 -0.002113553 -0.012729974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002831823 0.005182513 0.000656197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001246518 -0.000143237 0.006452787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001474904 -0.007991613 0.002195485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005658701 0.003532285 -0.003310146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001848760 -0.004864343 0.006138869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003048116 -0.006835330 -0.000183710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000955396 0.002672212 -0.009863556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005399414 0.001427963 -0.007975698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013753551 0.009435803 0.005067624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000852066 -0.003194260 0.016765644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000790418 -0.001057159 -0.017870833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002406177 0.007051763 0.002887606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000071300 -0.002680381 0.008312216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003956311 -0.006934731 0.000553060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002520655 -0.006102154 0.001967390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004352731 0.003390992 -0.001716244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003048515 0.005354217 -0.000864888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015574803 -0.005611419 0.003216043</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.040339552</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011799727</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1717.36287738697</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1717.36290541507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028028104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1717.36290445968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000955391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1717.36290569331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001233630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1717.36290575293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000059619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1717.36290577688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1717.36290577916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1717.36290577934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1717.36290577924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000098</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">-1717.36290578</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.709549413193e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.159992342133e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.382163232530e+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=      485150 IEndB=      485150 NGot=  2818572288 MDV=  2818257835</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2818257835 LenY=  2818103730</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="392">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="392">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="392">-18.845549 -18.825535 -18.806347 -18.806066 -18.805482 -18.798253 -18.788415 -18.788406 -18.780478 -18.762670 -18.755020 -10.042463 -10.035253 -10.034749 -10.032260 -9.992737 -9.987208 -9.985102 -9.982324 -9.980010 -9.974762 -9.974457 -9.967924 -9.949994 -9.949177 -9.943184 -9.931507 -9.929244 -9.928801 -9.917943 -9.916991 -9.915362 -9.915224 -9.912578 -1.037129 -1.009743 -1.003178 -1.000743 -0.973450 -0.968688 -0.963749 -0.954406 -0.942291 -0.933328 -0.933088 -0.798354 -0.787952 -0.760002 -0.746695 -0.738354 -0.724830 -0.707719 -0.695998 -0.680366 -0.665167 -0.643661 -0.635117 -0.612354 -0.600668 -0.582281 -0.578096 -0.563392 -0.557084 -0.551480 -0.532069 -0.521120 -0.519152 -0.508287 -0.502091 -0.497502 -0.493278 -0.489403 -0.478733 -0.476117 -0.462847 -0.461706 -0.444956 -0.444018 -0.439764 -0.431523 -0.430069 -0.425480 -0.420641 -0.416998 -0.411424 -0.406947 -0.399189 -0.394476 -0.393115 -0.390641 -0.388089 -0.381592 -0.377855 -0.374223 -0.370278 -0.366325 -0.356222 -0.352757 -0.348905 -0.344487 -0.340853 -0.338516 -0.329709 -0.323811 -0.321713 -0.319048 -0.316757 -0.312358 -0.306497 -0.304664 -0.302261 -0.292497 -0.290824 -0.283893 -0.268708 -0.259679 -0.256842 -0.253510 -0.252206 -0.243191 -0.242015 -0.239625 -0.234622 -0.230084 -0.227402 -0.204343 -0.092745 -0.086663 -0.053269 -0.038659 -0.014905 -0.000122 0.002128 0.009143 0.012454 0.036419 0.038104 0.047761 0.052816 0.059003 0.062871 0.071443 0.073866 0.079588 0.085493 0.090777 0.093177 0.095972 0.097380 0.101904 0.107891 0.108699 0.110426 0.115361 0.116566 0.120397 0.121814 0.129784 0.131031 0.134843 0.138084 0.140795 0.143694 0.144212 0.148362 0.153439 0.153910 0.158161 0.161641 0.164481 0.172462 0.175797 0.177476 0.182081 0.186708 0.188053 0.196084 0.201053 0.203362 0.208606 0.217922 0.218806 0.221940 0.229043 0.234415 0.235929 0.243607 0.244533 0.248359 0.252524 0.260637 0.263718 0.269751 0.273821 0.278121 0.278818 0.280570 0.288094 0.293188 0.295336 0.302988 0.305826 0.310349 0.316154 0.322323 0.327907 0.329734 0.332191 0.337342 0.338308 0.348228 0.350509 0.357697 0.359220 0.362521 0.363923 0.369601 0.370951 0.376807 0.379700 0.382616 0.390557 0.392929 0.401621 0.405122 0.410339 0.415170 0.418512 0.422211 0.424409 0.429368 0.432397 0.434365 0.445023 0.456077 0.459803 0.461666 0.463338 0.468620 0.478731 0.485699 0.489460 0.495574 0.503321 0.505172 0.515696 0.518166 0.527016 0.530840 0.545243 0.551024 0.552115 0.558650 0.562953 0.576378 0.582110 0.591825 0.600201 0.611327 0.616596 0.624058 0.638593 0.642296 0.652441 0.656578 0.679791 0.689176 0.700988 0.714580 0.718318 0.721060 0.730596 0.742851 0.755105 0.759510 0.763766 0.770581 0.772438 0.789955 0.807362 0.814351 0.815873 0.827292 0.836863 0.840965 0.842115 0.856645 0.859396 0.864890 0.872627 0.880856 0.883101 0.885620 0.894236 0.901549 0.906464 0.913564 0.922780 0.932613 0.938233 0.944282 0.947268 0.953548 0.956735 0.963893 0.977146 0.990672 0.992647 1.000957 1.014397 1.034681 1.040137 1.049456 1.062466 1.070796 1.089861 1.094198 1.102104 1.107928 1.116170 1.119009 1.127075 1.128233 1.145209 1.161405 1.170450 1.176430 1.191909 1.197617 1.199354 1.215292 1.233296 1.238929 1.244886 1.260561 1.271815 1.275054 1.292535 1.311783 1.346383 1.365099 1.371389 1.403539 1.419145 1.469219 1.477938 1.504818 1.636062 1.644792 1.668327 1.701530 1.730556 1.736456 1.751572 1.758566 1.774892 1.811161 1.877794 22.264181 22.314348 22.398425 22.432806 22.474839 22.491617 22.497406 22.512684 22.519942 22.534696 22.539297 22.586522 22.595754 22.602661 22.612264 22.635155 22.639735 22.656450 22.670010 22.676210 22.686126 22.689484 22.773802 41.450069 41.482323 41.499760 41.503615 41.515476 41.518725 41.534085 41.550053 41.554604 41.568388 41.571243</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="392">29.116211 29.115680 29.115574 29.115694 29.116742 29.118070 29.118160 29.116462 29.118078 29.117110 29.117077 15.959632 15.957129 15.958749 15.956196 15.955295 15.957188 15.957478 15.957605 15.957901 15.956715 15.958828 15.957301 15.955972 15.957117 15.953803 15.953792 15.956215 15.955593 15.956031 15.956431 15.952502 15.954987 15.954766 2.363190 2.461825 2.477549 2.500890 2.453365 2.570869 2.536869 2.652055 2.663609 2.734766 2.804038 1.507155 1.564008 1.693920 1.823438 1.703159 1.655885 1.674309 1.687511 1.747347 1.765910 1.714580 1.715357 1.804531 1.777676 1.538804 1.626479 1.687117 1.211314 1.683029 1.556586 1.647804 1.632713 1.467633 1.430161 1.497189 1.441391 1.523771 1.562170 1.400904 1.624243 1.551725 1.449397 1.448651 1.426472 1.480996 1.392520 1.481078 1.411326 1.529420 1.610835 1.773965 1.323679 1.505868 1.769629 1.940332 1.619507 1.694111 1.598520 1.718216 1.466362 1.678208 1.790375 1.612986 1.658075 1.631924 1.441691 1.861399 1.812323 1.578145 1.688454 2.103472 1.977721 1.905940 1.978908 2.108123 2.163181 1.658334 2.163068 2.328399 2.268623 2.301710 1.864992 2.152062 1.777063 2.284158 2.193061 1.468906 1.835096 2.351276 2.371705 1.705518 1.948305 1.829079 1.409784 1.552470 1.996359 2.058747 2.090316 1.926399 2.174603 2.249815 1.970745 1.899913 2.175478 1.668366 1.684998 1.773456 1.464804 1.535885 1.873202 1.839976 1.677069 1.688953 1.635637 1.349487 1.441411 2.011905 1.716139 1.448483 1.556055 1.647291 1.783970 1.880914 1.630525 1.529983 1.421039 1.431880 1.729617 1.379347 1.624550 1.674287 1.577855 1.756304 1.771122 1.723195 2.364550 1.624911 1.961876 1.929621 1.883969 1.907250 1.942863 1.957078 1.343950 1.956557 1.498273 2.078387 1.544917 1.531899 1.638136 1.962162 1.617203 1.805788 1.729856 1.998403 1.808333 1.566030 1.699007 1.528864 1.607616 1.459661 1.757482 1.658149 1.376926 1.578563 1.778975 1.823960 1.668079 1.588069 1.659122 1.575368 1.933108 1.905947 1.528906 1.733588 1.648205 1.696075 2.100718 1.959023 1.889961 1.779466 2.228956 2.117723 1.910401 1.828062 1.833004 2.114922 2.019442 2.103265 2.156814 1.929162 1.972316 2.192665 1.898507 2.063335 2.358267 2.234617 2.107855 1.953421 2.167372 2.060035 2.052106 2.091075 2.376508 2.261897 2.273380 2.130342 1.898331 2.044864 2.196366 2.219895 2.028079 1.998339 2.131622 2.399359 2.225189 2.132178 2.333510 2.257399 1.932496 2.344702 1.959223 2.254066 2.598853 2.756628 2.271602 2.425149 2.444340 2.364548 2.385697 2.332799 2.491671 2.553068 2.487336 2.265307 2.533636 2.590611 2.591366 2.540307 2.514499 2.538886 2.679349 2.585946 2.728289 2.783673 2.679084 2.580396 2.575651 2.716652 2.729489 2.855753 2.845557 2.845275 2.772915 2.895216 2.912970 2.930430 2.937470 2.859447 2.810440 2.948108 2.876849 2.880441 2.940853 2.841275 2.929169 2.930731 2.905420 2.800246 2.848498 2.902043 2.964834 2.955178 2.845441 2.823933 2.851339 2.842403 2.976769 2.929716 2.898539 2.789719 2.790505 2.927213 2.938478 2.980110 2.879502 2.768246 2.930570 2.877926 2.854013 2.718210 2.851154 2.885011 2.875313 2.829330 2.896099 2.887068 3.002898 2.909992 2.907001 3.022283 2.940819 3.013311 3.130400 3.326778 3.115097 2.952931 3.194038 3.103640 3.280497 3.142992 3.141709 4.970634 4.867995 4.490730 5.184534 5.291979 5.257851 5.290644 4.956868 5.222659 5.308639 5.361700 57.409684 57.406622 57.412494 57.397396 57.403995 57.406249 57.397560 57.404709 57.408993 57.401821 57.404815 57.395923 57.399990 57.401539 57.381501 57.392303 57.391207 57.390435 57.402140 57.375939 57.401133 57.398969 57.382728 105.853490 105.847124 105.850032 105.844987 105.846035 105.844960 105.844243 105.840426 105.841517 105.839621 105.841874</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.709549413193D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT32304.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-31T07:07:39.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="60">O O O O O O O O O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">59  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">60  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="392">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="392">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S|59  H  1S|2S|60  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="392">1.13235 0.85933 0.94000 0.92442 1.19016 0.96901 1.27035 0.39112 0.16697 0.43752 1.13241 0.85930 0.94467 0.92983 0.96607 1.21620 1.22468 0.18224 0.42205 0.39546 1.13236 0.85934 0.94203 0.92015 1.10748 1.24038 1.07373 0.29137 0.45639 0.26638 1.13233 0.85947 0.94211 0.92736 0.97979 1.21719 1.24520 0.23916 0.44632 0.46150 1.13232 0.85949 0.94153 0.92363 1.09463 1.05462 1.29551 0.31975 0.34555 0.49161 1.13233 0.85947 0.94206 0.92862 1.17185 0.99621 1.27528 0.44166 0.23345 0.47880 1.13242 0.85926 0.95493 0.88321 1.15880 1.24732 1.00423 0.33928 0.44712 0.18717 1.13236 0.85934 0.94603 0.89846 1.23935 1.00123 1.18690 0.42627 0.19818 0.39786 1.13254 0.85915 0.97680 0.85975 1.28140 1.04586 1.04568 0.44714 0.37232 0.21825 1.13254 0.85915 0.97664 0.85867 1.03220 1.29462 1.04596 0.30964 0.43312 0.29707 1.13227 0.85946 0.94301 0.91043 1.03121 1.17044 1.26011 0.28222 0.37904 0.49480 1.17429 0.81403 0.71914 0.59672 0.86358 0.91791 0.85228 0.04005 0.12785 0.00617 1.17427 0.81398 0.71961 0.66373 0.85684 0.88197 0.90763 0.03797 0.07320 0.21214 1.17453 0.81385 0.75857 0.54157 0.71813 0.85046 0.91720 0.03771 0.01054 0.16572 1.17463 0.81378 0.76186 0.59905 1.00585 0.72924 0.72233 0.19265 0.01055 0.05093 1.17441 0.81396 0.74142 0.55932 0.75625 0.88614 0.92009 0.04628 0.12421 0.15009 1.17441 0.81398 0.73810 0.56461 0.89002 0.73846 0.93115 0.11377 0.04468 0.15708 1.17441 0.81400 0.74073 0.55478 0.82003 0.82456 0.91518 0.06464 0.05727 0.14362 1.17443 0.81393 0.74625 0.55224 0.81908 0.81928 0.91515 -0.01541 0.04075 0.11687 1.17424 0.81420 0.72192 0.64389 0.85523 0.92092 0.90573 0.04145 0.19344 0.18393 1.17427 0.81410 0.74399 0.38653 0.89107 0.83760 0.89802 -0.04202 0.23058 -0.10465 1.17443 0.81415 0.74598 0.63163 0.93589 0.95822 0.68549 0.12367 0.19050 0.06532 1.17437 0.81408 0.74498 0.64993 0.91792 0.73326 0.94976 0.12419 0.04050 0.18127 1.17444 0.81406 0.75734 0.44297 0.76752 0.87311 0.94488 0.19782 0.02585 0.01904 1.17448 0.81398 0.76735 0.56445 0.79008 0.77625 0.96706 0.07945 0.18578 0.14202 1.17458 0.81395 0.79747 0.25743 0.84084 0.75989 0.85541 0.17094 0.16810 0.03236 1.17447 0.81423 0.75718 0.61727 0.75593 0.92628 0.92215 0.25846 0.23720 0.14179 1.17462 0.81381 0.80415 0.25717 0.78029 0.88091 0.78471 0.14753 0.08663 0.11335 1.17435 0.81392 0.75554 0.45195 0.89403 0.89130 0.82480 -0.14938 -0.08749 0.13629 1.17431 0.81394 0.74505 0.58893 0.89936 0.92689 0.81210 0.19243 0.11148 0.24273 1.17437 0.81406 0.75080 0.56562 0.90935 0.90552 0.80002 0.20121 0.05865 0.21476 1.17446 0.81400 0.77552 0.30343 0.78103 0.95899 0.78980 0.02127 -0.10487 0.16302 1.17442 0.81415 0.75685 0.51639 0.88721 0.93284 0.78293 0.06080 0.06422 0.19320 1.17437 0.81412 0.75284 0.54871 0.88903 0.93085 0.79843 0.08247 0.15858 0.20963 0.51085 0.23811 0.51123 0.24227 0.51084 0.26088 0.51241 0.17392 0.50861 0.24389 0.50986 0.25623 0.51087 0.25604 0.51071 0.26081 0.50983 0.23257 0.50995 0.27424 0.51398 0.27656 0.51429 0.24887 0.50674 0.25424 0.50833 0.22908 0.51228 0.22193 0.50649 0.19896 0.48170 0.15577 0.47808 0.15030 0.47763 0.15159 0.51155 0.25797 0.51270 0.26454 0.50936 0.21288 0.51137 0.22311 0.51524 0.25225 0.51100 0.23429 0.46882 0.13485</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="60">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="60">O O O O O O O O O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="60">-0.281230 -0.272909 -0.289619 -0.450450 -0.458636 -0.459734 -0.213750 -0.285972 -0.238892 -0.239600 -0.462998 -0.112009 -0.341321 0.011718 -0.060856 -0.172172 -0.166252 -0.109212 0.017438 -0.454942 0.170503 -0.325266 -0.330255 -0.017038 -0.260908 0.129031 -0.604958 0.156821 0.294669 -0.507219 -0.394367 0.323360 -0.183027 -0.359044 0.251033 0.246500 0.228274 0.313669 0.247497 0.233910 0.233089 0.228477 0.257597 0.215809 0.209461 0.236844 0.239014 0.262586 0.265786 0.294544 0.362529 0.371622 0.370779 0.230481 0.222763 0.277757 0.265524 0.232509 0.254714 0.396331</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">1.01864244e+00 -8.47355699e-01 1.97044313e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.5891 -2.1538 5.0084</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.0354</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-227.0349 -190.3645 -206.3476</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-18.2957 31.2801 14.8613</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-19.1193 17.5512 1.5681 -18.2957 31.2801 14.8613</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-10.1141 -24.6206 23.2284 -46.7918 -27.9126 123.8496 -12.9811 -23.6248 28.8277 42.9955</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12460.0482 -8350.0224 -1539.3839 -1234.5227 1062.7559 -870.4872 143.4696 278.8160 34.9387 -3321.0741 -2489.4639 -1811.7097 279.2683 85.9432 -244.5320</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1717.3629058</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.341E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.614E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-14.2147012,13.0488519,1.1658493,-13.6023963,23.2560164,11.0490488</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C23H26O11)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.0186424 -0.8473557 1.9704431</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.25178514"
                        y3="-1.05162647"
                        z3="0.5197221">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000041794 0.000011725 0.000002255</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000021033 -0.000032960 0.000017396</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000043973 0.000006556 -0.000023664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000030308 -0.000020264 0.000050475</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000071100 -0.000021528 -0.000013386</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000022375 -0.000018771 -0.000011561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000026855 -0.000025151 -0.000011188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000019873 -0.000007202 0.000163419</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000007524 0.000002095 -0.000031538</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000008101 -0.000004027 0.000035307</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000022666 0.000031281 -0.000046840</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000010102 -0.000002733 -0.000030115</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000025601 -0.000033658 -0.000007290</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000041004 -0.000027337 -0.000012227</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000020673 0.000015932 0.000030946</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000034113 0.000028387 -0.000032165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000019146 0.000057668 -0.000025288</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000058099 -0.000005986 0.000052518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000003833 0.000061428 0.000013913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000012015 0.000013579 -0.000003644</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000004892 0.000008395 0.000001856</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000005705 0.000002498 0.000011542</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000014198 0.000074483 -0.000089926</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000028055 0.000012219 0.000005276</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000076378 -0.000011285 0.000005373</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000046386 0.000002193 0.000020160</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000017671 0.000009007 -0.000007151</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000017088 -0.000005033 -0.000070628</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000015584 -0.000002331 -0.000010107</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000003837 0.000001337 -0.000006700</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000019574 -0.000002348 0.000002804</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000047567 -0.000019415 0.000034661</array>
                     </property>
                     <property dictRef="cc:force">
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                  <bond atomRefs2="a21 a26" order="S"/>
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                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H26O11/c1-2-13-14-6-7-30-21(29)15(14)9-32-22(13)34-23-19(27)18(26)17(25)16(33-23)10-31-20(28)11-4-3-5-12(24)8-11/h2-5,8-9,13-14,16-19,22-27H,1,6-7,10H2">
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      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000157077</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">174</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C23H26O11)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
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                        y3="1.90044"
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                        x3="-5.0361"
                        y3="-0.33742"
                        z3="1.36587"/>
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                        x3="-0.88481"
                        y3="3.0835"
                        z3="-1.46387"/>
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                        id="a12"
                        x3="3.26028"
                        y3="0.97166"
                        z3="0.81895"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.80207"
                        y3="1.14968"
                        z3="1.3500"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.35898"
                        y3="-1.99983"
                        z3="-0.12209"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.85556"
                        y3="0.3408"
                        z3="0.44022"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.88504"
                        y3="-3.40978"
                        z3="0.19937"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.10855"
                        y3="-4.45434"
                        z3="-0.3379"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.54599"
                        y3="-4.19529"
                        z3="0.1513"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.94475"
                        y3="-2.7485"
                        z3="-0.19816"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.3095"
                        y3="1.83467"
                        z3="1.54697"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.31895"
                        y3="1.25598"
                        z3="-0.6764"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.68044"
                        y3="1.58281"
                        z3="0.91236"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.33778"
                        y3="-2.34272"
                        z3="0.26613"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.34313"
                        y3="2.59642"
                        z3="1.42525"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.20524"
                        y3="1.16386"
                        z3="-1.45881"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.57646"
                        y3="1.69192"
                        z3="-1.35177"/>
                  <atom elementType="C"
                        id="a27"
                        x3="0.92603"
                        y3="3.19514"
                        z3="2.56678"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.22904"
                        y3="-0.03379"
                        z3="0.45664"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-3.83211"
                        y3="1.34302"
                        z3="0.04146"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-2.58676"
                        y3="1.53813"
                        z3="-0.60558"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-4.64992"
                        y3="2.45194"
                        z3="0.37105"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-2.1400"
                        y3="2.84601"
                        z3="-0.89309"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-4.21278"
                        y3="3.75187"
                        z3="0.02962"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-2.96216"
                        y3="3.95965"
                        z3="-0.59409"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.52601"
                        y3="-0.09491"
                        z3="0.98276"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.7349"
                        y3="0.70033"
                        z3="2.35807"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.31887"
                        y3="-1.81186"
                        z3="-1.21812"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.21059"
                        y3="0.45985"
                        z3="0.68507"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.97523"
                        y3="-3.49575"
                        z3="1.30206"/>
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                        id="a40"
                        x3="-0.09338"
                        y3="-4.40342"
                        z3="-1.44953"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.57547"
                        y3="-4.34257"
                        z3="1.25223"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.88705"
                        y3="-2.6144"
                        z3="-1.30022"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.0499"
                        y3="2.90635"
                        z3="1.47749"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.35188"
                        y3="1.57223"
                        z3="2.62122"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.98106"
                        y3="0.52149"
                        z3="1.01439"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.4667"
                        y3="2.22086"
                        z3="1.3457"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.4261"
                        y3="-2.30925"
                        z3="1.36692"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.09162"
                        y3="-3.0332"
                        z3="-0.14662"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.35005"
                        y3="3.1705"
                        z3="0.48759"/>
                  <atom elementType="H"
                        id="a50"
                        x3="2.20789"
                        y3="1.38578"
                        z3="-2.52927"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.85104"
                        y3="-3.08565"
                        z3="-0.12389"/>
                  <atom elementType="H"
                        id="a52"
                        x3="1.15842"
                        y3="-6.00417"
                        z3="-0.19219"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-2.14263"
                        y3="-6.01073"
                        z3="-0.42777"/>
                  <atom elementType="H"
                        id="a54"
                        x3="0.59119"
                        y3="4.23789"
                        z3="2.57413"/>
                  <atom elementType="H"
                        id="a55"
                        x3="0.89497"
                        y3="2.66016"
                        z3="3.52488"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-1.98289"
                        y3="0.66355"
                        z3="-0.86586"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-5.60004"
                        y3="2.28507"
                        z3="0.88731"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-4.84353"
                        y3="4.61632"
                        z3="0.26292"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-2.60614"
                        y3="4.9644"
                        z3="-0.84108"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-0.34847"
                        y3="2.24145"
                        z3="-1.48914"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a51" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a52" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a53" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a60" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a27 a55" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a58" order="S"/>
                  <bond atomRefs2="a34 a59" order="S"/>
               </bondArray>
               <formula concise="C 23 H 26 O 11"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">452.2394999999997</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/C23H26O11/c1-2-13-14-6-7-30-21(29)15(14)9-32-22(13)34-23-19(27)18(26)17(25)16(33-23)10-31-20(28)11-4-3-5-12(24)8-11/h2-5,8-9,13-14,16-19,22-27H,1,6-7,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,24,33,31,34,20,22,30,25,23,29,32,13,12,21,19,18,17,16,28,26,15,14,11,6,5,4,10,9,7,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.3,15.3,20.3,21.3,28.1,29.1/rA:60OOOOOOOOO1O1OCCCCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s12;s1s2;s1s3s13;s4s14;s5s16;s6s17;s2s18;s12;s12;s7s20;s8s19;s13;s3s21;s7s9s21;s24;s8s10;s28;s29;s29;s11s30;s31;s32s33;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s22;s22;s23;s23;s24;s25;s4;s5;s6;s27;s27;s30;s31;s33;s34;s11;/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-567.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=000157077-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000157077</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">16 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">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 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000389 0.000080 0.063759 0.021261</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">-1.573958e-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">3790.8478214263</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">392</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">920</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">392</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">126</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">126</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">C23H26O11</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="0.688035"
                                 y3="-1.376687"
                                 z3="0.56176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.662934"
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                           <atom elementType="O"
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                                 x3="1.187203"
                                 y3="0.418381"
                                 z3="-0.98178">
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                           <atom elementType="O"
                                 id="a4"
                                 x3="0.460649"
                                 y3="-4.192023"
                                 z3="-0.357807">
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                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.162984"
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                                 z3="-0.536799">
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                           <atom elementType="O"
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                                 z3="-0.39967">
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                                 z3="1.201452">
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                                 id="a14"
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                           </atom>
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                                 id="a18"
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                                 y3="-3.123957"
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                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.905069"
                                 y3="-1.64933"
                                 z3="-0.230592">
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                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.630389"
                                 y3="0.047039"
                                 z3="1.64177">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.540616"
                                 y3="-0.137475"
                                 z3="-0.602738">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.794826"
                                 y3="-0.755481"
                                 z3="1.053834">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.023347"
                                 y3="-0.701622"
                                 z3="0.184206">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.232581"
                                 y3="1.942919"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.503437"
                                 y3="0.20979"
                                 z3="-1.417996">
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                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.881687"
                                 y3="-0.266599"
                                 z3="-1.244888">
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                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.068945"
                                 y3="2.688646"
                                 z3="2.536032">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.904153"
                                 y3="1.774435"
                                 z3="0.313467">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-2.973031"
                                 y3="2.860733"
                                 z3="-0.10904">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-1.741515"
                                 y3="2.517219"
                                 z3="-0.719774">
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                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-3.277216"
                                 y3="4.214138"
                                 z3="0.178868">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-0.795746"
                                 y3="3.52363"
                                 z3="-1.012142">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-2.342244"
                                 y3="5.215787"
                                 z3="-0.167568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-1.1013"
                                 y3="4.882319"
                                 z3="-0.755005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.14373"
                                 y3="-1.412866"
                                 z3="1.081439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.799408"
                                 y3="0.07569"
                                 z3="2.388702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.433768"
                                 y3="-1.737901"
                                 z3="-1.193081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.037801"
                                 y3="0.601697"
                                 z3="0.659643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.574856"
                                 y3="-3.477519"
                                 z3="1.370401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.857623"
                                 y3="-3.944624"
                                 z3="-1.399684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.247817"
                                 y3="-3.218113"
                                 z3="1.25349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.773041"
                                 y3="-1.578699"
                                 z3="-1.332151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.830029"
                                 y3="1.129729"
                                 z3="1.548751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.538287"
                                 y3="-0.182167"
                                 z3="2.7205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.636142"
                                 y3="-1.844497"
                                 z3="1.180507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.762465"
                                 y3="-0.48015"
                                 z3="1.50215">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.115266"
                                 y3="-0.606768"
                                 z3="1.281115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.983118"
                                 y3="-1.037471"
                                 z3="-0.241757">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.4932"
                                 y3="2.44042"
                                 z3="0.471618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="2.620125"
                                 y3="0.383817"
                                 z3="-2.490954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="1.337493"
                                 y3="-3.900403"
                                 z3="-0.002284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.392505"
                                 y3="-5.882403"
                                 z3="-0.080979">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.405504"
                                 y3="-4.555745"
                                 z3="-0.419025">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="2.18636"
                                 y3="3.777396"
                                 z3="2.517872">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="1.801692"
                                 y3="2.237193"
                                 z3="3.500342">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-1.539167"
                                 y3="1.466482"
                                 z3="-0.948453">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-4.224607"
                                 y3="4.460338"
                                 z3="0.667678">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-2.572663"
                                 y3="6.267471"
                                 z3="0.03347">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-0.362446"
                                 y3="5.649602"
                                 z3="-1.005313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="0.608818"
                                 y3="2.229269"
                                 z3="-1.543356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a51" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a52" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a53" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a60" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a27 a55" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a56" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a57" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a58" order="S"/>
                           <bond atomRefs2="a34 a59" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 26 O 11"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">452.2394999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H26O11/c1-2-13-14-6-7-30-21(29)15(14)9-32-22(13)34-23-19(27)18(26)17(25)16(33-23)10-31-20(28)11-4-3-5-12(24)8-11/h2-5,8-9,13-14,16-19,22-27H,1,6-7,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,24,33,31,34,20,22,30,25,23,29,32,13,12,21,19,18,17,16,28,26,15,14,11,6,5,4,10,9,7,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.3,15.3,20.3,21.3,28.1,29.1/rA:60OOOOOOOOO1O1OCCCCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s12;s1s2;s1s3s13;s4s14;s5s16;s6s17;s2s18;s12;s12;s7s20;s8s19;s13;s3s21;s7s9s21;s24;s8s10;s28;s29;s29;s11s30;s31;s32s33;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s22;s22;s23;s23;s24;s25;s4;s5;s6;s27;s27;s30;s31;s33;s34;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1315218 0.0954285 0.0623329</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= 32896 NPrTT= 169282 LenC2= 26371 LenP2D= 77910.</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= 392 RedAO= T EigKep= 7.38D-04 NBF= 392</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 392 1.00D-06 EigRej= -1.00D+00 NBFU= 392</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= 372 373 373 373 373 MxSgAt= 60 MxSgA2= 60.</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">-1716.79366573956</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1716.60810295026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.185562789298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1717.10660978461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.498506834347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1717.11710513842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010495353813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1717.34956002728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.232454888858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1717.36079421248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011234185204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1717.36202790756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001233695076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1717.36273032798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000702420425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1717.36278389897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053570991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1717.36282899493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045095961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1717.36286634860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037353667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1717.36283511344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000031235159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1717.36287236925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037255804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1717.36287393830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001569049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1717.36287396266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1717.36287396333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1717.36287396351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1717.36287396355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</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">-1717.36287396</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.709549544592e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.159992328835e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.382163048372e+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=      485014 IEndB=      485014 NGot=   939524096 MDV=   939209779</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939209779 LenY=   939055674</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=    60.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     61 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=1111111111</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= 939523100 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= 72.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</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= 900000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001</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= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">FMM levels: 10 Number of levels for PrismC: 9</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">183 vectors produced by pass 0 Test12= 3.35D-14 1.00D-09 XBig12= 5.20D+02 1.02D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 1 Test12= 3.35D-14 1.00D-09 XBig12= 2.11D+02 2.26D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 2 Test12= 3.35D-14 1.00D-09 XBig12= 8.13D-01 1.16D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 3 Test12= 3.35D-14 1.00D-09 XBig12= 5.68D-04 1.39D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 4 Test12= 3.35D-14 1.00D-09 XBig12= 8.48D-08 2.26D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">19 vectors produced by pass 5 Test12= 3.35D-14 1.00D-09 XBig12= 6.90D-12 1.65D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.35D-14 1.00D-09 XBig12= 2.83D-15 3.08D-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 886 with 183 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 284.57 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">327.710 -1.212 308.833 -19.525 10.381 217.172</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">557.372 -7.213 499.296 -65.402 18.991 440.424</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">PT14626.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-31T08:08:57.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="126">-18.84555 -18.82551 -18.80634 -18.80607 -18.80551 -18.79825 -18.78842 -18.78840 -18.78049 -18.76267 -18.75502 -10.04246 -10.03525 -10.03474 -10.03226 -9.99273 -9.98720 -9.98511 -9.98232 -9.98001 -9.97478 -9.97446 -9.96792 -9.94998 -9.94917 -9.94318 -9.93151 -9.92925 -9.92879 -9.91795 -9.91698 -9.91537 -9.91523 -9.91259 -1.03713 -1.00974 -1.00318 -1.00074 -0.97345 -0.96869 -0.96375 -0.95441 -0.94229 -0.93333 -0.93309 -0.79835 -0.78797 -0.76000 -0.74669 -0.73835 -0.72483 -0.70772 -0.69600 -0.68037 -0.66517 -0.64366 -0.63512 -0.61235 -0.60067 -0.58228 -0.57810 -0.56339 -0.55708 -0.55148 -0.53206 -0.52112 -0.51915 -0.50828 -0.50209 -0.49750 -0.49328 -0.48940 -0.47873 -0.47612 -0.46285 -0.46171 -0.44495 -0.44402 -0.43976 -0.43152 -0.43007 -0.42548 -0.42064 -0.41700 -0.41142 -0.40695 -0.39919 -0.39448 -0.39312 -0.39064 -0.38809 -0.38159 -0.37786 -0.37422 -0.37028 -0.36633 -0.35622 -0.35276 -0.34891 -0.34449 -0.34085 -0.33852 -0.32971 -0.32381 -0.32171 -0.31905 -0.31676 -0.31236 -0.30650 -0.30466 -0.30226 -0.29250 -0.29082 -0.28388 -0.26871 -0.25968 -0.25684 -0.25351 -0.25220 -0.24319 -0.24202 -0.23963 -0.23462 -0.23009 -0.22740 -0.20434</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="266">-0.09276 -0.08667 -0.05326 -0.03867 -0.01490 -0.00012 0.00212 0.00914 0.01245 0.03642 0.03811 0.04776 0.05283 0.05900 0.06287 0.07144 0.07387 0.07959 0.08549 0.09078 0.09318 0.09598 0.09738 0.10191 0.10789 0.10870 0.11043 0.11537 0.11656 0.12040 0.12181 0.12978 0.13103 0.13484 0.13808 0.14079 0.14369 0.14421 0.14837 0.15344 0.15390 0.15817 0.16164 0.16448 0.17246 0.17580 0.17747 0.18208 0.18672 0.18805 0.19609 0.20105 0.20335 0.20861 0.21792 0.21880 0.22193 0.22902 0.23441 0.23592 0.24361 0.24451 0.24836 0.25253 0.26064 0.26373 0.26974 0.27383 0.27809 0.27881 0.28057 0.28808 0.29317 0.29536 0.30299 0.30585 0.31034 0.31615 0.32233 0.32793 0.32974 0.33220 0.33732 0.33830 0.34823 0.35050 0.35770 0.35924 0.36254 0.36394 0.36960 0.37095 0.37681 0.37964 0.38261 0.39055 0.39292 0.40165 0.40510 0.41034 0.41519 0.41851 0.42221 0.42443 0.42937 0.43239 0.43437 0.44502 0.45609 0.45982 0.46169 0.46337 0.46863 0.47873 0.48572 0.48946 0.49559 0.50333 0.50519 0.51568 0.51814 0.52700 0.53083 0.54522 0.55102 0.55211 0.55866 0.56296 0.57637 0.58211 0.59184 0.60019 0.61132 0.61658 0.62406 0.63861 0.64229 0.65242 0.65660 0.67978 0.68920 0.70099 0.71456 0.71831 0.72104 0.73059 0.74286 0.75510 0.75951 0.76375 0.77057 0.77243 0.78994 0.80737 0.81435 0.81587 0.82729 0.83688 0.84096 0.84211 0.85664 0.85940 0.86488 0.87264 0.88086 0.88311 0.88563 0.89424 0.90154 0.90646 0.91355 0.92277 0.93263 0.93824 0.94428 0.94726 0.95355 0.95675 0.96389 0.97716 0.99066 0.99265 1.00096 1.01438 1.03468 1.04012 1.04944 1.06246 1.07079 1.08987 1.09420 1.10210 1.10790 1.11616 1.11899 1.12710 1.12822 1.14520 1.16142 1.17046 1.17642 1.19189 1.19762 1.19936 1.21526 1.23328 1.23893 1.24489 1.26056 1.27181 1.27507 1.29251 1.31176 1.34638 1.36509 1.37141 1.40352 1.41910 1.46923 1.47795 1.50484 1.63605 1.64479 1.66833 1.70151 1.73055 1.73645 1.75156 1.75857 1.77489 1.81116 1.87782 22.26417 22.31435 22.39843 22.43281 22.47484 22.49161 22.49741 22.51269 22.51994 22.53470 22.53929 22.58652 22.59576 22.60266 22.61227 22.63516 22.63973 22.65644 22.67002 22.67622 22.68614 22.68948 22.77379 41.45007 41.48232 41.49977 41.50362 41.51547 41.51872 41.53408 41.55005 41.55461 41.56839 41.57125</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="60">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="60">O O O O O O O O O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="60">-0.281317 -0.272978 -0.289649 -0.450480 -0.458645 -0.459711 -0.213750 -0.285954 -0.238907 -0.239544 -0.462923 -0.112137 -0.340983 0.012071 -0.061057 -0.172242 -0.166041 -0.109416 0.017352 -0.455110 0.170719 -0.325254 -0.330002 -0.017034 -0.260918 0.129035 -0.604920 0.156678 0.294785 -0.507460 -0.394348 0.323120 -0.183062 -0.358877 0.251011 0.246455 0.228210 0.313768 0.247489 0.233845 0.233119 0.228512 0.257622 0.215844 0.209457 0.236849 0.238923 0.262554 0.265669 0.294551 0.362520 0.371627 0.370791 0.230453 0.222739 0.277831 0.265549 0.232542 0.254711 0.396320</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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O O O O O O O O O O C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.281317 -0.272978 -0.289649 -0.087960 -0.087018 -0.088920 -0.213750 -0.285954 -0.238907 -0.239544 -0.066603 0.138873 -0.094528 0.240281 0.252711 0.075247 0.067804 0.123703 0.245863 0.018356 0.170719 0.121052 0.171475 0.248635 0.033633 0.129035 -0.151728 0.156678 0.294785 -0.229628 -0.128800 0.323120 0.049480 -0.104166</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">5.41973262e-01 -1.13626916e+00 2.01335078e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.27709635e+02 -1.21187191e+00 3.08833048e+02 -1.95246293e+01 1.03813612e+01 2.17172180e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.7360 -0.0009 -0.0009 -0.0007 3.0114 5.1988 17.6241 24.1170 28.7591</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="174">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="174">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="174">17.4935 24.0185 28.7407 41.3074 43.4891 54.7212 58.3569 64.6204 70.9394 79.5843 89.8668 100.2062 115.4304 119.6625 132.4349 147.4980 158.6693 185.1652 191.2772 204.6200 214.1749 219.7821 232.4233 236.5482 250.8087 260.3648 270.5537 281.9931 295.1397 314.8249 346.6515 348.7948 362.3796 373.8123 386.4301 400.8469 410.3198 414.2469 420.5243 424.6097 430.6503 436.4935 452.6572 466.1828 482.8045 485.3111 506.5914 521.9462 543.4887 551.4676 558.6844 576.8706 587.9238 591.7270 607.6634 614.1416 650.5942 661.7971 675.2745 683.4929 695.6007 721.3469 725.5924 761.4729 770.1674 801.4641 811.2965 855.8620 863.9832 877.0280 892.7898 895.2753 907.0857 915.8248 919.9812 923.0561 947.6384 958.7738 961.0189 962.3760 970.9621 983.7531 985.8924 1000.0024 1006.7457 1015.0893 1018.4882 1029.4703 1033.1087 1040.9728 1044.8693 1053.9831 1057.3892 1061.6451 1070.3833 1080.6864 1089.7046 1108.5925 1113.2863 1134.3047 1141.1812 1156.3028 1168.1347 1174.2584 1180.3868 1190.4609 1200.4817 1207.5508 1209.0522 1217.4525 1227.0486 1234.5337 1245.3605 1256.2841 1267.4264 1277.8893 1280.2379 1293.5961 1299.5408 1299.9156 1303.5914 1306.3986 1317.1713 1323.1192 1332.1189 1338.7909 1340.8002 1351.8836 1359.4617 1365.4584 1367.9919 1368.4627 1371.6747 1393.7683 1401.7462 1407.9060 1432.8196 1434.2635 1456.6750 1466.7574 1479.3074 1497.1822 1603.6289 1607.1952 1611.0590 1632.9227 1650.9595 1658.3972 2952.7330 2956.4152 2961.8470 2968.0562 2986.2653 2994.9900 3004.1071 3006.5872 3026.2947 3030.2109 3068.3591 3087.9312 3094.8617 3100.5626 3102.6685 3105.5704 3142.0274 3162.8579 3164.8884 3176.1658 3182.4118 3199.9885 3404.7405 3550.0959 3566.9488 3579.5680</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="174">6.6204 6.6871 6.6347 7.2477 5.3237 5.0828 6.3077 4.4622 5.5066 6.0453 6.0676 7.1586 6.2382 5.5831 5.3559 6.0350 4.9132 4.4427 4.5831 2.9139 4.2166 6.1175 4.6255 4.4963 3.4690 3.0113 3.8644 4.0224 5.3052 3.5947 3.1908 5.3450 1.9157 2.2820 4.1715 4.3430 4.5606 3.8512 1.2725 2.8899 2.6156 2.0033 2.7512 5.2937 4.4991 4.7655 5.4726 6.4014 4.9137 5.4452 3.2636 3.4066 4.8871 3.4968 1.2118 3.4424 4.9361 5.7853 4.7104 2.9778 4.5433 3.4125 2.7767 4.6823 6.9609 2.9831 1.5735 3.0112 3.7543 5.8343 1.7767 2.1115 1.5003 1.4412 2.6969 3.0413 4.3683 4.7260 4.0202 1.4135 3.0649 1.6443 3.3563 4.4636 1.4305 2.5377 2.4028 3.2794 3.5564 2.6194 3.0257 2.8015 2.7716 2.5649 2.4813 2.8040 2.0005 3.1221 2.7095 2.3396 2.4227 2.7405 1.1250 1.2927 1.7499 2.0862 1.1831 1.5203 1.3083 1.5398 1.1794 1.4068 1.3192 1.3031 1.3187 1.2238 2.1022 1.2660 1.2278 1.2694 1.2679 1.2587 1.2127 1.4102 1.4479 1.3628 1.4219 1.4990 1.5274 1.5848 1.3291 1.4363 1.5646 1.3801 1.8663 6.3707 1.2424 2.5953 1.0907 1.0821 1.0889 2.5142 7.9716 8.6794 5.8681 10.3984 9.3627 4.6622 1.0817 1.0834 1.0827 1.0823 1.0853 1.0665 1.0613 1.0853 1.0581 1.0849 1.1008 1.0609 1.1009 1.0888 1.1068 1.0938 1.0873 1.0914 1.0925 1.0989 1.0952 1.1139 1.0675 1.0657 1.0658 1.0661</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="174">0.0012 0.0023 0.0032 0.0073 0.0059 0.0090 0.0127 0.0110 0.0163 0.0226 0.0289 0.0424 0.0490 0.0471 0.0553 0.0774 0.0729 0.0897 0.0988 0.0719 0.1140 0.1741 0.1472 0.1482 0.1286 0.1203 0.1667 0.1885 0.2723 0.2099 0.2259 0.3831 0.1482 0.1879 0.3670 0.4112 0.4524 0.3894 0.1326 0.3070 0.2858 0.2249 0.3321 0.6778 0.6179 0.6613 0.8275 1.0275 0.8551 0.9757 0.6002 0.6679 0.9953 0.7214 0.2636 0.7650 1.2310 1.4929 1.2655 0.8196 1.2952 1.0462 0.8613 1.5996 2.4327 1.1290 0.6102 1.2996 1.6512 2.6440 0.8344 0.9971 0.7273 0.7122 1.3448 1.5268 2.3112 2.5596 2.1876 0.7713 1.7024 0.9376 1.9220 2.6299 0.8543 1.5406 1.4685 2.0477 2.2364 1.6723 1.9462 1.8336 1.8258 1.7033 1.6749 1.9294 1.3996 2.2607 1.9786 1.7736 1.8589 2.1589 0.9045 1.0502 1.4365 1.7419 1.0046 1.3061 1.1268 1.3447 1.0463 1.2632 1.2055 1.2117 1.2480 1.1775 2.0300 1.2482 1.2217 1.2638 1.2695 1.2657 1.2397 1.4545 1.5138 1.4391 1.5061 1.6141 1.6632 1.7410 1.4655 1.5847 1.7344 1.5796 2.1606 7.4402 1.5027 3.1456 1.3636 1.3716 1.4039 3.3204 12.0782 13.2093 8.9736 16.3361 15.0356 7.5547 5.5564 5.5791 5.5958 5.6176 5.7026 5.6362 5.6429 5.7803 5.7094 5.8694 6.1061 5.9604 6.2130 6.1670 6.2778 6.2153 6.3241 6.4325 6.4476 6.5316 6.5349 6.7206 7.2909 7.9136 7.9891 8.0484</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="174">1.6382 2.8179 0.3925 0.3159 1.4010 1.6898 0.1178 1.7798 1.3532 2.3393 0.5303 1.7609 6.4180 0.1699 1.5734 2.0598 2.5816 1.2322 1.2574 5.1183 6.8835 6.4777 0.6091 1.2890 8.0923 3.8426 11.9361 1.5941 12.8563 2.9493 1.1276 4.1585 94.0500 69.3559 0.0444 19.8742 3.3542 12.3490 93.2003 50.6601 43.7985 94.4577 43.7925 4.6990 25.7245 1.7123 5.7416 4.9639 9.6953 5.4612 35.1702 28.0342 25.6612 21.7221 184.1887 7.4586 5.4749 2.9259 39.0187 9.8471 15.8642 63.4731 17.5688 70.0419 24.9030 13.9707 24.0096 14.9330 106.5190 22.3722 34.8408 19.8746 9.2330 5.0933 216.6924 10.3838 84.7550 143.0199 78.6967 160.7402 0.7447 1.1625 9.4191 188.2199 1.8748 78.3704 192.5715 43.5183 97.5837 12.5652 110.5224 21.4435 16.2317 135.2895 66.6703 35.3037 74.4910 15.0782 24.9344 36.4481 9.2415 46.1650 37.2218 14.2535 64.0370 253.8468 22.6141 38.8820 21.3266 224.3614 22.3729 103.3549 4.4095 21.2807 23.6689 2.8390 64.5862 35.5313 4.8530 12.6961 13.3074 41.1850 2.7217 0.2645 5.2171 6.3455 12.8692 6.2502 1.6024 4.0106 8.0704 0.9700 3.5346 1.1097 23.0766 28.4326 8.0606 74.0746 8.5696 19.8202 9.8365 6.1368 478.6734 58.9081 37.4496 139.5540 138.8991 6.3755 13.9858 5.6499 15.0652 2.7154 43.6334 47.6470 19.4867 56.5257 17.4822 10.6983 25.7069 7.5395 28.4158 3.8856 7.0358 3.0851 10.0504 7.7033 1.3230 13.3942 0.9111 12.8540 490.3523 24.7623 25.7488 11.5976</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="60">8 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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      </module>
   </module>
</module>
