<?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-KIMIK2106</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000153926</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Sep-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="-3.1756"
                        y3="-3.4509"
                        z3="0.3950"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.8582"
                        y3="-3.6302"
                        z3="-0.6692"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.2891"
                        y3="-1.6983"
                        z3="-0.0428"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.1049"
                        y3="-2.1314"
                        z3="-0.0084"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.3352"
                        y3="1.9491"
                        z3="-0.0383"/>
                  <atom elementType="N" id="a6" x3="2.4613" y3="1.7171" z3="0.4712"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.2578"
                        y3="4.6239"
                        z3="-0.1998"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.0953"
                        y3="4.0031"
                        z3="0.2016"/>
                  <atom elementType="C" id="a9" x3="1.3857" y3="3.8763" z3="0.5383"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.0594"
                        y3="1.7445"
                        z3="0.2077"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.1145"
                        y3="2.4966"
                        z3="0.1085"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.2923"
                        y3="2.3781"
                        z3="0.3851"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.4606"
                        y3="4.5578"
                        z3="-1.7279"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.2772"
                        y3="6.1055"
                        z3="0.2189"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.0012"
                        y3="0.3367"
                        z3="0.1158"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.3402"
                        y3="-0.2446"
                        z3="0.1126"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.2905"
                        y3="-0.3484"
                        z3="0.0370"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.4529"
                        y3="0.6228"
                        z3="-0.0120"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.4697"
                        y3="0.4004"
                        z3="0.2713"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.6524"
                        y3="-1.6196"
                        z3="0.2875"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.4899"
                        y3="-1.7096"
                        z3="-0.3178"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.7465"
                        y3="0.1132"
                        z3="-0.0816"/>
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                        x3="3.7163"
                        y3="-0.2192"
                        z3="0.2713"/>
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                        x3="-2.9563"
                        y3="-2.1174"
                        z3="0.2300"/>
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                        x3="2.7479"
                        y3="-2.3168"
                        z3="-0.3291"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.0076"
                        y3="-1.2475"
                        z3="0.0230"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.8653"
                        y3="-1.5716"
                        z3="-0.0115"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.3845"
                        y3="-3.9142"
                        z3="1.7281"/>
                  <atom elementType="C"
                        id="a29"
                        x3="3.0397"
                        y3="-3.9295"
                        z3="-2.0523"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-5.7829"
                        y3="-2.0688"
                        z3="-1.3297"/>
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                        id="a31"
                        x3="5.5552"
                        y3="-2.7073"
                        z3="1.2175"/>
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                        id="a32"
                        x3="-1.8989"
                        y3="4.4185"
                        z3="-0.4199"/>
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                        id="a33"
                        x3="-1.3319"
                        y3="4.2617"
                        z3="1.2425"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.3442"
                        y3="4.0956"
                        z3="1.6135"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.3637"
                        y3="4.2222"
                        z3="0.1799"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.4191"
                        y3="5.0052"
                        z3="-2.0149"/>
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                        id="a37"
                        x3="0.4516"
                        y3="3.5312"
                        z3="-2.1079"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.3305"
                        y3="5.1068"
                        z3="-2.2515"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.2305"
                        y3="6.5778"
                        z3="-0.0438"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.5231"
                        y3="6.6666"
                        z3="-0.2768"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.1392"
                        y3="6.2160"
                        z3="1.3004"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.8807"
                        y3="-2.3391"
                        z3="0.5373"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.6636"
                        y3="-2.3235"
                        z3="-0.6582"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.5857"
                        y3="0.7984"
                        z3="-0.2010"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.6080"
                        y3="0.3726"
                        z3="0.4777"/>
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                        id="a46"
                        x3="-4.2655"
                        y3="-3.4364"
                        z3="2.1683"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.5021"
                        y3="-3.7176"
                        z3="2.3451"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.5533"
                        y3="-4.9939"
                        z3="1.6927"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.9606"
                        y3="-3.4722"
                        z3="-2.4278"/>
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                        id="a50"
                        x3="2.1816"
                        y3="-3.5813"
                        z3="-2.6358"/>
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                        id="a51"
                        x3="3.1190"
                        y3="-5.0147"
                        z3="-2.1602"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.1913"
                        y3="-2.8899"
                        z3="-1.7466"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-5.7655"
                        y3="-1.2099"
                        z3="-2.0081"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-6.8172"
                        y3="-2.4048"
                        z3="-1.2160"/>
                  <atom elementType="H"
                        id="a55"
                        x3="6.5593"
                        y3="-3.1096"
                        z3="1.0584"/>
                  <atom elementType="H"
                        id="a56"
                        x3="4.8946"
                        y3="-3.5244"
                        z3="1.5239"/>
                  <atom elementType="H"
                        id="a57"
                        x3="5.6023"
                        y3="-1.9465"
                        z3="2.0032"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
               </bondArray>
               <formula concise="C 25 H 26 N 2 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">392.27849999999967</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/C25H26N2O4/c1-25(2)11-17-24-18(12-25)27-16-10-22(31-6)20(29-4)8-14(16)23(24)13-7-19(28-3)21(30-5)9-15(13)26-17/h7-10H,11-12H2,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,28,29,30,31,20,21,22,23,8,9,16,17,18,19,11,12,24,25,26,27,15,10,7,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(26,27)(28,29)(30,31)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2,27.2/rA:57OOOON2N2CCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;;s5s8s10;s6s9s10;s7;s7;s10;s15;s15;s5s16;s6s17;s16;s17;s18;s19;s1s20;s2s21;s3s22s24;s4s23s25;s1;s2;s3;s4;s8;s8;s9;s9;s13;s13;s13;s14;s14;s14;s20;s21;s22;s23;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;/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-27816.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=000153926.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">000153926</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="57">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="57">0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="57">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 25 28 28 28 29 29 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">24 28 25 29 26 30 27 31 11 18 12 19 8 9 13 14 11 32 33 12 34 35 11 12 15 36 37 38 39 40 41 16 17 18 20 19 21 22 23 24 42 25 43 26 44 27 45 26 27 46 47 48 49 50 51 52 53 54 55 56 57</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.3614 1.4267 1.3612 1.4267 1.3601 1.4273 1.3601 1.4273 1.3459 1.3318 1.3457 1.3318 1.5419 1.5414 1.5429 1.5397 1.5095 1.0975 1.0983 1.5089 1.0981 1.0975 1.3977 1.3975 1.412 1.096 1.0947 1.0961 1.0958 1.0959 1.0959 1.4619 1.4621 1.4163 1.4208 1.4164 1.4207 1.3921 1.3921 1.3969 1.0843 1.3969 1.0842 1.3895 1.09 1.3897 1.0899 1.3801 1.3801 1.0946 1.0945 1.0934 1.0946 1.0946 1.0934 1.0945 1.0946 1.0934 1.0933 1.0945 1.0947</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="108">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">24 25 26 27 11 12 8 8 8 9 9 13 7 7 7 11 11 32 7 7 7 12 12 34 11 11 12 5 5 8 6 6 9 7 7 7 36 36 37 7 7 7 39 39 40 10 10 16 15 15 18 15 15 19 5 5 16 6 6 17 16 16 24 17 17 25 18 18 26 19 19 27 1 1 20 2 2 21 3 3 22 4 4 23 1 1 1 46 46 47 2 2 2 49 49 50 3 3 3 52 52 53 4 4 4 55 55 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">28 29 30 31 18 19 9 13 14 13 14 14 11 32 33 32 33 33 12 34 35 34 35 35 12 15 15 8 10 10 9 10 10 36 37 38 37 38 38 39 40 41 40 41 41 16 17 17 18 20 20 19 21 21 16 22 22 17 23 23 24 42 42 25 43 43 26 44 44 27 45 45 20 26 26 21 27 27 22 24 24 23 25 25 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 55 56 57 56 57 57</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="108">117.0586 117.0613 117.106 117.1 118.8898 118.7832 108.7968 110.8504 109.1284 110.9344 109.1031 107.992 113.3865 110.0436 109.9357 109.481 106.8994 106.8471 112.8093 110.1419 110.0488 107.1791 109.5681 106.8861 120.3986 119.8192 119.7796 115.1032 123.4087 121.4648 115.3054 123.4912 121.1759 110.9039 112.5126 110.9032 107.4036 107.5564 107.3349 111.1303 111.1284 111.3341 107.8288 107.6184 107.6261 115.7473 115.7425 128.5102 118.5236 125.8843 115.5236 118.5223 125.8834 115.5299 122.8345 116.4681 120.68 122.8371 116.467 120.6793 123.0192 120.9418 115.9358 123.0155 120.9259 115.9554 121.961 119.3938 118.633 121.9491 119.4031 118.6349 119.6315 120.8529 119.5107 119.6304 120.8558 119.5086 119.8682 121.0689 119.0385 119.854 121.0758 119.0446 110.6013 110.5095 108.2416 110.1059 108.6505 108.6682 110.6062 110.5075 108.2459 110.1073 108.6485 108.6615 110.5582 110.4631 108.2561 110.1193 108.6845 108.6987 108.2533 110.5634 110.4632 108.6836 108.7026 110.1139</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="144">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="144">28 28 24 24 24 29 29 25 25 25 30 30 26 26 26 31 31 27 27 27 18 18 11 11 19 19 12 12 9 9 9 13 13 13 14 14 14 8 8 8 13 13 13 14 14 14 8 8 8 9 9 9 14 14 14 8 8 8 9 9 9 13 13 13 7 7 32 32 33 33 7 7 34 34 35 35 12 12 15 15 11 11 15 15 11 11 12 12 10 10 17 17 10 10 16 16 15 15 20 20 15 15 18 18 15 15 21 21 15 15 19 19 5 5 16 16 6 6 17 17 16 16 42 42 17 17 43 43 18 18 44 44 19 19 45 45 1 1 20 20 2 2 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="144">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="144">24 24 28 28 28 25 25 29 29 29 26 26 30 30 30 27 27 31 31 31 11 11 18 18 12 12 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 12 12 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="144">20 26 46 47 48 21 27 49 50 51 22 24 52 53 54 23 25 55 56 57 8 10 16 22 9 10 17 23 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 5 10 5 10 5 10 6 10 6 10 6 10 5 8 5 8 6 9 6 9 16 17 16 17 18 20 18 20 19 21 19 21 5 22 5 22 24 42 24 42 6 23 6 23 25 43 25 43 26 44 26 44 27 45 27 45 1 26 1 26 2 27 2 27 3 24 3 24 4 25 4 25 3 22 3 22 4 23 4 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="144">89.1878 -90.0001 60.5999 -61.5889 179.5215 89.1612 -90.0024 60.5886 -61.6039 179.5133 91.8136 -90.0008 61.1472 -60.9976 -179.906 91.851 -90.0056 -179.9035 61.1496 -60.992 -174.2449 4.0208 -2.5103 175.9793 -176.2763 5.6152 -3.2409 175.2879 -48.7317 -171.7252 70.8558 73.5114 -49.4821 -166.9011 -167.6761 69.3304 -48.0886 50.7122 -68.993 173.4132 -71.48 168.8148 51.2209 169.6724 49.9672 -67.6266 179.6035 -60.0725 60.163 -59.4082 60.9158 -178.8487 60.107 -179.569 -59.3335 179.5004 -60.4169 59.546 60.747 -179.1703 -59.2075 -59.9197 60.163 -179.8741 -156.6236 25.0737 -33.3206 148.3766 82.0686 -96.2342 152.4481 -29.3956 -86.1514 92.0049 29.4788 -152.3649 -178.7485 -0.5898 1.8387 179.9974 -179.1285 2.8702 0.2846 -177.7168 -8.5183 171.511 172.0652 -7.9054 9.7611 -167.0859 -170.2727 12.8803 9.9286 -167.0136 -170.0376 13.0201 -4.5216 177.0506 172.6479 -5.78 -177.831 6.0162 5.2388 -170.914 -4.6415 176.8898 172.6132 -5.8554 -177.7011 6.1425 5.2762 -170.8802 -175.7981 2.9115 2.7262 -178.5641 -175.7757 2.9022 2.7871 -178.535 179.3764 -1.4247 -4.2926 174.9063 179.4183 -1.4067 -4.2485 174.9265 179.6028 1.3804 0.8837 -177.3387 179.5587 1.3776 0.871 -177.3101 -1.0263 177.174 179.7848 -2.0148 -1.0443 177.1138 179.7911 -2.0508</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="144">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">323</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">342</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">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 28441 NPrTT= 145720 LenC2= 22893 LenP2D= 68666.</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= 362 RedAO= T EigKep= 2.00D-04 NBF= 362</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362</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 11 out of a maximum of 323</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="313">2.67087 2.80379 2.67096 2.80368 2.66531 2.80273 2.66495 2.80295 2.53067 2.63829 2.52918 2.63853 2.93716 2.93804 2.93171 2.92358 2.86823 2.08749 2.10011 2.86802 2.09978 2.08720 2.74397 2.74365 2.70945 2.08989 2.08775 2.08989 2.09031 2.09052 2.09162 2.75695 2.75731 2.74081 2.70276 2.74087 2.70295 2.69441 2.69404 2.64127 2.06223 2.64116 2.06203 2.63684 2.06508 2.63683 2.06505 2.71988 2.71982 2.08754 2.09048 2.07934 2.08749 2.09048 2.07940 2.08738 2.09018 2.07925 2.07925 2.08732 2.09015 2.00244 2.00289 2.00496 2.00601 2.06224 2.06349 1.87436 1.93045 1.91069 1.92929 1.91070 1.90802 1.99013 1.94588 1.89513 1.88656 1.88456 1.85598 1.97924 1.89663 1.94366 1.89343 1.88715 1.85939 2.08880 2.09711 2.09709 2.04296 2.14206 2.09815 2.04731 2.14396 2.09155 1.92975 1.95476 1.92983 1.88101 1.88544 1.88064 1.93497 1.93578 1.94292 1.88081 1.88380 1.88320 2.04006 2.04202 2.20110 2.04913 2.18782 2.04429 2.05035 2.18694 2.04357 2.15603 2.03207 2.09496 2.15620 2.03077 2.09601 2.12599 2.12206 2.03178 2.12621 2.12231 2.03150 2.11506 2.06929 2.09876 2.11488 2.06927 2.09900 2.06061 2.12433 2.09794 2.06069 2.12384 2.09838 2.07477 2.12878 2.07681 2.07468 2.12907 2.07659 1.93783 1.91738 1.83866 1.91823 1.93163 1.91880 1.93808 1.91782 1.83855 1.91810 1.93142 1.91855 1.93862 1.91640 1.83794 1.91916 1.93155 1.91877 1.83775 1.93911 1.91658 1.93160 1.91863 1.91878 2.06690 -1.10109 0.99757 -1.12792 3.08937 2.06206 -1.10513 0.99892 -1.12688 3.09054 2.13180 -1.09134 0.99031 -1.13623 3.08200 2.13372 -1.08976 3.08452 0.99261 -1.13390 -3.03011 0.11601 -0.06308 3.06114 -3.09246 0.07813 -0.03547 3.08473 -0.91551 -3.05784 1.18627 1.19116 -0.95117 -2.99025 -2.98850 1.15236 -0.88672 0.95115 -1.15588 3.08443 -1.15625 3.01990 0.97703 3.02412 0.91709 -1.12578 -3.12823 -1.03010 1.06763 -1.05459 1.04355 3.14127 1.04983 -3.13522 -1.03750 3.12985 -1.06453 1.03255 1.07953 -3.11485 -1.01777 -1.03620 1.05261 -3.13350 -2.65857 0.47862 -0.48418 2.65301 1.51693 -1.62906 2.61645 -0.55323 -1.55790 1.55561 0.45208 -2.71760 3.11629 -0.02065 -0.00488 3.14138 -3.11175 0.05955 0.00941 -3.10248 -0.15624 2.98516 3.00588 -0.13590 0.20014 -2.87236 -2.94124 0.26944 0.17091 -2.89512 -2.97090 0.24626 -0.09820 3.06137 2.98009 -0.14353 -3.11832 0.11436 0.09219 -2.95832 -0.09173 3.07201 2.98060 -0.13884 -3.12439 0.10576 0.09251 -2.96053 -3.05580 0.07310 0.06906 -3.08522 -3.05785 0.07513 0.06314 -3.08707 -3.13249 0.03508 -0.07752 3.09006 -3.13599 0.03081 -0.07859 3.08821 3.12332 0.06081 -0.00537 -3.06788 3.12503 0.06283 -0.00781 -3.07000 -0.00505 3.05491 3.10959 -0.11364 -0.00243 3.05718 3.11302 -0.11055</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000147 0.000033 0.008441 0.001551</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">-8.728142e-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="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 25 28 28 28 29 29 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">24 28 25 29 26 30 27 31 11 18 12 19 8 9 13 14 11 32 33 12 34 35 11 12 15 36 37 38 39 40 41 16 17 18 20 19 21 22 23 24 42 25 43 26 44 27 45 26 27 46 47 48 49 50 51 52 53 54 55 56 57</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.4132 1.4836 1.4133 1.4836 1.4105 1.4832 1.4103 1.4833 1.3392 1.3961 1.3384 1.3962 1.5543 1.5548 1.5514 1.5471 1.5178 1.1047 1.1113 1.5177 1.1111 1.1045 1.4521 1.4519 1.4338 1.1059 1.1048 1.1059 1.1061 1.1063 1.1068 1.4589 1.459 1.4505 1.4301 1.4506 1.4302 1.4258 1.4256 1.3977 1.0913 1.3977 1.0912 1.3953 1.0928 1.3953 1.0928 1.4393 1.4393 1.1047 1.1063 1.1003 1.1047 1.1062 1.1003 1.1046 1.1061 1.1003 1.1003 1.1046 1.1061</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-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 =    0.0|-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="108">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">24 25 26 27 11 12 8 8 8 9 9 13 7 7 7 11 11 32 7 7 7 12 12 34 11 11 12 5 5 8 6 6 9 7 7 7 36 36 37 7 7 7 39 39 40 10 10 16 15 15 18 15 15 19 5 5 16 6 6 17 16 16 24 17 17 25 18 18 26 19 19 27 1 1 20 2 2 21 3 3 22 4 4 23 1 1 1 46 46 47 2 2 2 49 49 50 3 3 3 52 52 53 4 4 4 55 55 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">28 29 30 31 18 19 9 13 14 13 14 14 11 32 33 32 33 33 12 34 35 34 35 35 12 15 15 8 10 10 9 10 10 36 37 38 37 38 38 39 40 41 40 41 41 16 17 17 18 20 20 19 21 21 16 22 22 17 23 23 24 42 42 25 43 43 26 44 44 27 45 45 20 26 26 21 27 27 22 24 24 23 25 25 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 55 56 57 56 57 57</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="108">114.7354 114.7814 114.8629 114.9158 118.1588 118.23 107.3941 110.6057 109.4739 110.539 109.4738 109.3241 114.0315 111.4888 108.5874 108.0856 107.9771 106.3384 113.4023 108.6655 111.3674 108.483 108.1228 106.5403 119.6759 120.1583 120.1555 117.0483 122.7301 120.221 117.3027 122.8395 119.8369 110.5693 111.9972 110.5731 107.7722 108.0265 107.7527 110.8646 110.9097 111.32 107.7638 107.9352 107.9007 116.8867 117.0003 126.113 117.4069 125.3487 117.1338 117.4745 125.2988 117.0941 123.5319 116.4344 120.0265 123.5423 116.3609 120.0857 121.8083 121.5882 116.412 121.8231 121.6028 116.3921 121.1845 118.5686 120.2426 121.1737 118.5643 120.2601 118.066 121.7123 120.2052 118.0587 121.7014 120.2233 118.8833 121.9569 118.9951 118.872 121.9792 118.986 111.0132 109.867 105.3432 109.8964 110.686 109.9491 111.0404 109.8869 105.3344 109.8909 110.6711 109.931 111.0801 109.81 105.3041 109.9456 110.6701 109.9401 105.2918 111.0949 109.819 110.6759 109.9384 109.9306</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0001|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="143">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="143">28 28 24 24 24 29 29 25 25 25 30 30 26 26 26 31 31 27 27 27 18 18 11 11 19 19 12 12 9 9 9 13 13 13 14 14 14 8 8 8 13 13 13 14 14 14 8 8 8 9 9 9 14 14 14 8 8 8 9 9 9 13 13 13 7 7 32 32 33 33 7 7 34 34 35 35 12 12 15 15 11 11 15 15 11 11 12 12 10 10 17 17 10 10 16 16 15 15 20 20 15 15 18 18 15 15 21 21 15 15 19 19 5 5 16 16 6 6 17 17 16 16 42 42 17 17 43 43 18 18 44 44 19 19 45 45 1 1 20 20 2 2 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="143">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="143">24 24 28 28 28 25 25 29 29 29 26 26 30 30 30 27 27 31 31 31 11 11 18 18 12 12 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 12 12 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="143">20 26 46 47 48 21 27 49 50 51 22 24 52 53 54 23 25 55 56 57 8 10 16 22 9 10 17 23 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 5 10 5 10 5 10 6 10 6 10 6 10 5 8 5 8 6 9 6 9 16 17 16 17 18 20 18 20 19 21 19 21 5 22 5 22 24 42 24 42 6 23 6 23 25 43 25 43 26 44 26 44 27 45 27 45 1 26 1 26 2 27 2 27 3 24 3 24 4 25 4 25 3 22 3 22 4 23 4</array>
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="143">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.1756"
                                 y3="-3.4509"
                                 z3="0.3950">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.8582"
                                 y3="-3.6302"
                                 z3="-0.6692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.2891"
                                 y3="-1.6983"
                                 z3="-0.0428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.1049"
                                 y3="-2.1314"
                                 z3="-0.0084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.3352"
                                 y3="1.9491"
                                 z3="-0.0383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="2.4613" y3="1.7171" z3="0.4712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.2578"
                                 y3="4.6239"
                                 z3="-0.1998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.0953"
                                 y3="4.0031"
                                 z3="0.2016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="1.3857" y3="3.8763" z3="0.5383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.0594"
                                 y3="1.7445"
                                 z3="0.2077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.1145"
                                 y3="2.4966"
                                 z3="0.1085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.2923"
                                 y3="2.3781"
                                 z3="0.3851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.4606"
                                 y3="4.5578"
                                 z3="-1.7279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.2772"
                                 y3="6.1055"
                                 z3="0.2189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.0012"
                                 y3="0.3367"
                                 z3="0.1158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.3402"
                                 y3="-0.2446"
                                 z3="0.1126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.2905"
                                 y3="-0.3484"
                                 z3="0.0370">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.4529"
                                 y3="0.6228"
                                 z3="-0.0120">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.4697"
                                 y3="0.4004"
                                 z3="0.2713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.6524"
                                 y3="-1.6196"
                                 z3="0.2875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.4899"
                                 y3="-1.7096"
                                 z3="-0.3178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.7465"
                                 y3="0.1132"
                                 z3="-0.0816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.7163"
                                 y3="-0.2192"
                                 z3="0.2713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.9563"
                                 y3="-2.1174"
                                 z3="0.2300">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.7479"
                                 y3="-2.3168"
                                 z3="-0.3291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.0076"
                                 y3="-1.2475"
                                 z3="0.0230">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.8653"
                                 y3="-1.5716"
                                 z3="-0.0115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.3845"
                                 y3="-3.9142"
                                 z3="1.7281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.0397"
                                 y3="-3.9295"
                                 z3="-2.0523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.7829"
                                 y3="-2.0688"
                                 z3="-1.3297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="5.5552"
                                 y3="-2.7073"
                                 z3="1.2175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.8989"
                                 y3="4.4185"
                                 z3="-0.4199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.3319"
                                 y3="4.2617"
                                 z3="1.2425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.3442"
                                 y3="4.0956"
                                 z3="1.6135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.3637"
                                 y3="4.2222"
                                 z3="0.1799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.4191"
                                 y3="5.0052"
                                 z3="-2.0149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.4516"
                                 y3="3.5312"
                                 z3="-2.1079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.3305"
                                 y3="5.1068"
                                 z3="-2.2515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.2305"
                                 y3="6.5778"
                                 z3="-0.0438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.5231"
                                 y3="6.6666"
                                 z3="-0.2768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.1392"
                                 y3="6.2160"
                                 z3="1.3004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.8807"
                                 y3="-2.3391"
                                 z3="0.5373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.6636"
                                 y3="-2.3235"
                                 z3="-0.6582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.5857"
                                 y3="0.7984"
                                 z3="-0.2010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.6080"
                                 y3="0.3726"
                                 z3="0.4777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.2655"
                                 y3="-3.4364"
                                 z3="2.1683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.5021"
                                 y3="-3.7176"
                                 z3="2.3451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.5533"
                                 y3="-4.9939"
                                 z3="1.6927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.9606"
                                 y3="-3.4722"
                                 z3="-2.4278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="2.1816"
                                 y3="-3.5813"
                                 z3="-2.6358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.1190"
                                 y3="-5.0147"
                                 z3="-2.1602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.1913"
                                 y3="-2.8899"
                                 z3="-1.7466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.7655"
                                 y3="-1.2099"
                                 z3="-2.0081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-6.8172"
                                 y3="-2.4048"
                                 z3="-1.2160">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="6.5593"
                                 y3="-3.1096"
                                 z3="1.0584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="4.8946"
                                 y3="-3.5244"
                                 z3="1.5239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="5.6023"
                                 y3="-1.9465"
                                 z3="2.0032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a31 a57" order="S"/>
                           <bond atomRefs2="a31 a56" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                        </bondArray>
                        <formula concise="C 25 H 26 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">392.27849999999967</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H26N2O4/c1-25(2)11-17-24-18(12-25)27-16-10-22(31-6)20(29-4)8-14(16)23(24)13-7-19(28-3)21(30-5)9-15(13)26-17/h7-10H,11-12H2,1-6H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,28,29,30,31,20,21,22,23,8,9,16,17,18,19,11,12,24,25,26,27,15,10,7,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(26,27)(28,29)(30,31)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2,27.2/rA:57OOOON2N2CCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;;s5s8s10;s6s9s10;s7;s7;s10;s15;s15;s5s16;s6s17;s16;s17;s18;s19;s1s20;s2s21;s3s22s24;s4s23s25;s1;s2;s3;s4;s8;s8;s9;s9;s13;s13;s13;s14;s14;s14;s20;s21;s22;s23;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1425745 0.1216920 0.0703236</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="106">-13.98708 -9.96148 -9.96138 -9.96079 -9.96072 -9.94317 -9.94298 -9.94145 -9.94139 -9.94117 -9.94082 -9.94079 -9.93571 -9.93564 -9.92688 -9.92685 -9.91717 -9.91228 -9.90954 -9.90949 -9.90004 -9.89992 -9.89093 -9.89067 -9.87756 -9.87611 -0.99348 -0.99339 -0.97281 -0.97273 -0.89272 -0.87905 -0.79447 -0.78284 -0.77181 -0.75429 -0.71237 -0.70357 -0.69669 -0.68810 -0.66094 -0.65658 -0.64411 -0.64144 -0.61899 -0.61632 -0.61573 -0.58628 -0.58216 -0.56367 -0.55833 -0.54485 -0.50353 -0.49977 -0.49291 -0.49017 -0.47174 -0.46478 -0.46038 -0.45327 -0.44325 -0.43267 -0.42780 -0.42662 -0.42085 -0.40796 -0.40429 -0.40379 -0.40348 -0.40054 -0.39991 -0.39475 -0.39091 -0.38935 -0.38650 -0.38398 -0.37542 -0.37126 -0.36524 -0.35968 -0.35706 -0.34475 -0.33520 -0.33462 -0.32818 -0.32654 -0.31840 -0.31199 -0.30217 -0.30182 -0.29671 -0.28547 -0.28232 -0.27762 -0.27303 -0.26469 -0.23144 -0.23071 -0.22800 -0.22619 -0.21876 -0.21834 -0.20918 -0.20027 -0.19982 -0.19297</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="251">-0.09634 -0.07976 -0.04515 -0.02877 -0.00737 0.00830 0.04353 0.05095 0.06714 0.07928 0.08010 0.08103 0.09484 0.10693 0.11092 0.11436 0.11548 0.11660 0.11894 0.12539 0.12660 0.13239 0.13634 0.14158 0.14893 0.14998 0.15205 0.15698 0.15943 0.15970 0.16084 0.16463 0.16656 0.16838 0.16924 0.17154 0.17512 0.17645 0.18143 0.18276 0.18293 0.18816 0.19030 0.19700 0.20076 0.20331 0.20867 0.21413 0.21502 0.22034 0.22627 0.22882 0.23357 0.23419 0.23886 0.24040 0.24144 0.24749 0.24796 0.25669 0.25915 0.26120 0.26689 0.27206 0.27355 0.28197 0.28452 0.28700 0.29419 0.29600 0.29850 0.30154 0.30727 0.31381 0.32254 0.32512 0.32756 0.32975 0.33773 0.34119 0.34399 0.34712 0.34973 0.35164 0.36379 0.37032 0.37210 0.37503 0.37774 0.38109 0.38406 0.39197 0.39314 0.40126 0.40348 0.40810 0.41216 0.41518 0.42002 0.42619 0.43414 0.44212 0.44277 0.44823 0.44926 0.46457 0.46814 0.47296 0.48305 0.48701 0.48783 0.49895 0.50089 0.50706 0.51471 0.51930 0.52505 0.52848 0.53911 0.55119 0.55710 0.56071 0.56683 0.57807 0.58550 0.59348 0.59748 0.60255 0.60780 0.61454 0.62591 0.63683 0.64928 0.66573 0.66819 0.67294 0.68608 0.68873 0.69347 0.70447 0.70883 0.73168 0.73904 0.76186 0.77480 0.78111 0.79156 0.81523 0.82171 0.84256 0.84446 0.85000 0.85089 0.87085 0.87874 0.88256 0.88795 0.89197 0.90687 0.91127 0.92871 0.95417 0.95777 0.96196 0.96329 0.97389 0.98069 0.98693 0.99599 1.00298 1.00470 1.01638 1.02870 1.04139 1.04244 1.04662 1.06385 1.06588 1.06913 1.07422 1.08251 1.08717 1.09119 1.09463 1.10177 1.10234 1.10941 1.11707 1.13637 1.14350 1.14480 1.14723 1.15087 1.15213 1.16721 1.17949 1.18183 1.19566 1.19926 1.20858 1.21137 1.21976 1.22626 1.24356 1.27862 1.28709 1.30439 1.30810 1.36725 1.37116 1.43463 1.44224 1.47065 1.48158 1.53439 1.58729 1.73015 1.73111 1.79316 1.79839 22.29802 22.43178 22.47735 22.52272 22.52310 22.53212 22.53225 22.54578 22.58811 22.59958 22.60703 22.61279 22.65721 22.66174 22.66761 22.67729 22.70606 22.70972 22.72660 22.73124 22.74342 22.77414 22.81919 22.83478 22.83983 31.59298 31.60877 41.55692 41.55712 41.58357 41.58612</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="362">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">57  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">-0.0549 -1.4507 -0.1180</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4565</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-177.8779 -166.5361 -171.4419</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0264 7.1146 -0.4784</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.9259 5.4159 0.5101 0.0264 7.1146 -0.4784</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-11.0454 -5.5206 6.0334 6.6999 -83.8610 -4.8044 -1.5913 -39.6562 5.9808 -0.1425</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9459.2210 -8627.7625 -916.0144 -38.3265 512.0871 -2.4621 -0.1503 -48.9508 53.4627 -2964.8806 -1662.4538 -1492.0744 -41.8259 -100.2806 -21.2167</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="-3.071106"
                                 y3="-3.444478"
                                 z3="0.56718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.750258"
                                 y3="-3.599179"
                                 z3="-0.815747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.322606"
                                 y3="-1.679228"
                                 z3="-0.058824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.149191"
                                 y3="-2.109863"
                                 z3="-0.037554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.356817"
                                 y3="2.109039"
                                 z3="-0.028278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.506988"
                                 y3="1.877039"
                                 z3="0.47216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.262092"
                                 y3="4.786434"
                                 z3="-0.191164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.089878"
                                 y3="4.17146"
                                 z3="0.266928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.393312"
                                 y3="4.046541"
                                 z3="0.577103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.06656"
                                 y3="1.870757"
                                 z3="0.246006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.149787"
                                 y3="2.658829"
                                 z3="0.156727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.344675"
                                 y3="2.538234"
                                 z3="0.416019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.446037"
                                 y3="4.621145"
                                 z3="-1.722718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.292715"
                                 y3="6.290757"
                                 z3="0.168742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.008421"
                                 y3="0.441899"
                                 z3="0.141618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.31742"
                                 y3="-0.166671"
                                 z3="0.148191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.27949"
                                 y3="-0.266995"
                                 z3="0.038538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.458437"
                                 y3="0.717012"
                                 z3="0.002446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.49178"
                                 y3="0.496069"
                                 z3="0.267068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.590166"
                                 y3="-1.553521"
                                 z3="0.366099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.434235"
                                 y3="-1.633288"
                                 z3="-0.354993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.773111"
                                 y3="0.174211"
                                 z3="-0.097197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.758755"
                                 y3="-0.157483"
                                 z3="0.264469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.891135"
                                 y3="-2.063153"
                                 z3="0.329189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.688792"
                                 y3="-2.246919"
                                 z3="-0.409676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.999654"
                                 y3="-1.197227"
                                 z3="0.024338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.869525"
                                 y3="-1.517074"
                                 z3="-0.029068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.901566"
                                 y3="-3.766988"
                                 z3="1.753563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.529401"
                                 y3="-3.8416"
                                 z3="-2.054831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.556307"
                                 y3="-2.677715"
                                 z3="-1.130339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="5.315908"
                                 y3="-3.250002"
                                 z3="0.896437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.938684"
                                 y3="4.590662"
                                 z3="-0.302372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.261197"
                                 y3="4.444938"
                                 z3="1.330348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.306077"
                                 y3="4.288349"
                                 z3="1.658103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.391475"
                                 y3="4.394268"
                                 z3="0.256662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.41435"
                                 y3="5.046553"
                                 z3="-2.045919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.424461"
                                 y3="3.560157"
                                 z3="-2.029979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.358471"
                                 y3="5.147055"
                                 z3="-2.269757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.251632"
                                 y3="6.749563"
                                 z3="-0.137069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.521332"
                                 y3="6.836208"
                                 z3="-0.344691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.1724"
                                 y3="6.446476"
                                 z3="1.257948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.802778"
                                 y3="-2.252891"
                                 z3="0.652219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.588389"
                                 y3="-2.226503"
                                 z3="-0.706242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.609909"
                                 y3="0.858039"
                                 z3="-0.259629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.651032"
                                 y3="0.431616"
                                 z3="0.490292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.900447"
                                 y3="-3.301552"
                                 z3="1.676259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.394403"
                                 y3="-3.419383"
                                 z3="2.673209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.983614"
                                 y3="-4.864204"
                                 z3="1.761948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.564941"
                                 y3="-3.471268"
                                 z3="-1.951006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="3.036595"
                                 y3="-3.345896"
                                 z3="-2.912267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.519444"
                                 y3="-4.932797"
                                 z3="-2.196019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.880871"
                                 y3="-3.544749"
                                 z3="-1.019649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.407176"
                                 y3="-2.207193"
                                 z3="-2.120177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-6.606225"
                                 y3="-2.986197"
                                 z3="-1.015861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="6.336404"
                                 y3="-3.622011"
                                 z3="0.720987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="4.572219"
                                 y3="-4.04136"
                                 z3="0.694509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="5.217245"
                                 y3="-2.897322"
                                 z3="1.940122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a31 a57" order="S"/>
                           <bond atomRefs2="a31 a56" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                        </bondArray>
                        <formula concise="C 25 H 26 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">392.27849999999967</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H26N2O4/c1-25(2)11-17-24-18(12-25)27-16-10-22(31-6)20(29-4)8-14(16)23(24)13-7-19(28-3)21(30-5)9-15(13)26-17/h7-10H,11-12H2,1-6H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,28,29,30,31,20,21,22,23,8,9,16,17,18,19,11,12,24,25,26,27,15,10,7,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(26,27)(28,29)(30,31)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2,27.2/rA:57OOOON2N2CCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;;s5s8s10;s6s9s10;s7;s7;s10;s15;s15;s5s16;s6s17;s16;s17;s18;s19;s1s20;s2s21;s3s22s24;s4s23s25;s1;s2;s3;s4;s8;s8;s9;s9;s13;s13;s13;s14;s14;s14;s20;s21;s22;s23;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1356791 0.1212482 0.0682617</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= 344 345 345 345 345 MxSgAt= 57 MxSgA2= 57.</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 28441 NPrTT= 145720 LenC2= 22692 LenP2D= 67925.</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= 362 RedAO= T EigKep= 2.45D-04 NBF= 362</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362</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= 343 343 343 343 343 MxSgAt= 57 MxSgA2= 57.</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">-1376.36950511168</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1376.50811340977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.138608298093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1376.74408051801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.235967108239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1376.75420344165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010122923637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1376.79527903852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041075596879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1376.79828818091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003009142382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1376.79845098901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000162808102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1376.79848558721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034598199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1376.79849135906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005771857</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1376.79852585532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034496257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1376.79852645371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000598391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1376.79852628814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000165570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1376.79852677205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000483911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1376.79852679714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1376.79852679782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1376.79852679793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1376.79852679794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1376.79852679797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</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">-1376.79852680</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">1.372495248881e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.288228129059e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.500146220906e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=2182807712.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      416864 IEndB=      416864 NGot=  2818572288 MDV=   659680469</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   659680469 LenY=   659548984</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  65703 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.15817014e-02 -5.70731651e-01 -4.64121418e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="57">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="57">8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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">-0.001763202 -0.030414998 -0.023743819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000866734 -0.033475559 0.019568589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028871266 -0.006793641 0.025617903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028333124 -0.005717100 -0.026410084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010922156 0.057440818 -0.002613811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006079636 0.057769525 0.006349007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000103992 0.009038202 0.001280679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005795851 -0.001838775 -0.003909875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004242833 -0.001691848 -0.004330534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000741903 -0.019374188 -0.002278528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.043449749 0.022408647 -0.002823414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.045952787 0.018346541 0.004720602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000136099 -0.002791996 0.000711659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000142484 -0.000904977 0.000742587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000849854 -0.019316147 -0.001363029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021978424 -0.023214198 0.001728005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023697301 -0.020866323 -0.004487696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000343016 -0.018188725 0.000348677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001159405 -0.018764129 -0.000928561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010117741 -0.003978399 0.000598554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010521949 -0.002841828 -0.001207509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025328992 -0.006217278 -0.003205864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024721510 -0.008755756 0.002375901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037049943 0.003653944 0.008002114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036605535 0.007950116 -0.007354078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007039892 0.032456624 -0.010458571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009688308 0.030291184 0.014587338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005044105 -0.006319970 0.015142262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004596971 -0.004717576 -0.015859524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005770994 -0.006430226 -0.013608233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005080035 -0.008540670 0.012667665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004765208 -0.000618510 -0.001131393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001181066 0.003794732 0.007025480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000893411 0.004141046 0.007352322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004575410 -0.001288764 0.000014508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005887096 0.002646488 -0.000853800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000115945 -0.007131363 -0.001768589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005065025 0.003320166 -0.002239106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005799968 0.002848273 -0.002049089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004811067 0.003405192 -0.003379905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000949213 0.000559463 0.007143333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004806547 -0.003901105 -0.000201062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005133873 -0.003532254 -0.000313285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000058260 0.003384341 0.000110948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000334101 0.003369046 0.000381237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006203556 0.003872892 0.005245497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006462629 0.002144532 0.007205750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000279132 -0.004916775 -0.002850625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006534515 0.004002490 -0.004722676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006174384 0.003538796 -0.006848546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000133413 -0.005229470 0.002189200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004535978 -0.005953017 -0.005237577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000696825 0.006209998 -0.007528613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004535343 -0.000924671 0.003260967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004531487 -0.000882584 -0.003379616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005093872 -0.006225593 0.004457862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000249702 0.005165359 0.008258366</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.057769525</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013449304</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">-1376.84463004527</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1376.84466871114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038665872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1376.84466769218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001018969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1376.84466908054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001388362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1376.84466913565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1376.84466915704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1376.84466915894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1376.84466915902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1376.84466915918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000166</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">-1376.84466916</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">1.370189866070e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.210556596401e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.462893340374e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=2182807712.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      416864 IEndB=      416864 NGot=  2818572288 MDV=   659680469</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   659680469 LenY=   659548984</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  65703 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="362">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</array>
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  <module cmlx:templateRef="l601.mullik">
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                  <atom elementType="C"
                        id="a29"
                        x3="3.52940089"
                        y3="-3.84160041"
                        z3="-2.05483102"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-5.55630738"
                        y3="-2.6777151"
                        z3="-1.1303385"/>
                  <atom elementType="C"
                        id="a31"
                        x3="5.31590827"
                        y3="-3.25000151"
                        z3="0.89643688"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.93868359"
                        y3="4.59066217"
                        z3="-0.30237178"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.26119735"
                        y3="4.44493776"
                        z3="1.33034834"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.30607695"
                        y3="4.28834941"
                        z3="1.65810253"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.39147464"
                        y3="4.39426816"
                        z3="0.2566623"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.41435025"
                        y3="5.04655267"
                        z3="-2.0459189"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.42446051"
                        y3="3.56015651"
                        z3="-2.02997887"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.35847088"
                        y3="5.14705514"
                        z3="-2.26975706"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.25163204"
                        y3="6.74956259"
                        z3="-0.13706935"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.52133171"
                        y3="6.83620761"
                        z3="-0.34469124"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.17240008"
                        y3="6.44647576"
                        z3="1.25794838"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.80277815"
                        y3="-2.25289104"
                        z3="0.65221857"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.58838857"
                        y3="-2.22650265"
                        z3="-0.70624177"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.60990939"
                        y3="0.85803865"
                        z3="-0.25962905"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.65103215"
                        y3="0.43161629"
                        z3="0.49029167"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.90044723"
                        y3="-3.30155179"
                        z3="1.67625884"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.39440292"
                        y3="-3.41938301"
                        z3="2.67320931"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.98361387"
                        y3="-4.86420447"
                        z3="1.76194848"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.56494079"
                        y3="-3.47126848"
                        z3="-1.95100587"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.03659463"
                        y3="-3.34589558"
                        z3="-2.91226712"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.51944386"
                        y3="-4.93279664"
                        z3="-2.19601939"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.88087138"
                        y3="-3.54474868"
                        z3="-1.01964924"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-5.40717555"
                        y3="-2.20719257"
                        z3="-2.12017657"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-6.60622504"
                        y3="-2.98619675"
                        z3="-1.01586057"/>
                  <atom elementType="H"
                        id="a55"
                        x3="6.33640389"
                        y3="-3.62201149"
                        z3="0.72098728"/>
                  <atom elementType="H"
                        id="a56"
                        x3="4.57221856"
                        y3="-4.04136028"
                        z3="0.69450871"/>
                  <atom elementType="H"
                        id="a57"
                        x3="5.21724497"
                        y3="-2.89732166"
                        z3="1.94012245"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">392.27849999999967</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C25H26N2O4/c1-25(2)11-17-24-18(12-25)27-16-10-22(31-6)20(29-4)8-14(16)23(24)13-7-19(28-3)21(30-5)9-15(13)26-17/h7-10H,11-12H2,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,28,29,30,31,20,21,22,23,8,9,16,17,18,19,11,12,24,25,26,27,15,10,7,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(26,27)(28,29)(30,31)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2,27.2/rA:57OOOON2N2CCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;;s5s8s10;s6s9s10;s7;s7;s10;s15;s15;s5s16;s6s17;s16;s17;s18;s19;s1s20;s2s21;s3s22s24;s4s23s25;s1;s2;s3;s4;s8;s8;s9;s9;s13;s13;s13;s14;s14;s14;s20;s21;s22;s23;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2110</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000153926</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">165</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C25H26N2O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.07111"
                        y3="-3.44448"
                        z3="0.56718"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.75026"
                        y3="-3.59918"
                        z3="-0.81575"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.32261"
                        y3="-1.67923"
                        z3="-0.05882"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.14919"
                        y3="-2.10986"
                        z3="-0.03755"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.35682"
                        y3="2.10904"
                        z3="-0.02828"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.50699"
                        y3="1.87704"
                        z3="0.47216"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.26209"
                        y3="4.78643"
                        z3="-0.19116"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.08988"
                        y3="4.17146"
                        z3="0.26693"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.39331"
                        y3="4.04654"
                        z3="0.5771"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.06656"
                        y3="1.87076"
                        z3="0.24601"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.14979"
                        y3="2.65883"
                        z3="0.15673"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.34468"
                        y3="2.53823"
                        z3="0.41602"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.44604"
                        y3="4.62115"
                        z3="-1.72272"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.29272"
                        y3="6.29076"
                        z3="0.16874"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.00842"
                        y3="0.4419"
                        z3="0.14162"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.31742"
                        y3="-0.16667"
                        z3="0.14819"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.27949"
                        y3="-0.2670"
                        z3="0.03854"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.45844"
                        y3="0.71701"
                        z3="0.00245"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.49178"
                        y3="0.49607"
                        z3="0.26707"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.59017"
                        y3="-1.55352"
                        z3="0.3661"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.43424"
                        y3="-1.63329"
                        z3="-0.35499"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.77311"
                        y3="0.17421"
                        z3="-0.0972"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.75876"
                        y3="-0.15748"
                        z3="0.26447"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.89114"
                        y3="-2.06315"
                        z3="0.32919"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.68879"
                        y3="-2.24692"
                        z3="-0.40968"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.99965"
                        y3="-1.19723"
                        z3="0.02434"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.86953"
                        y3="-1.51707"
                        z3="-0.02907"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.90157"
                        y3="-3.76699"
                        z3="1.75356"/>
                  <atom elementType="C"
                        id="a29"
                        x3="3.5294"
                        y3="-3.8416"
                        z3="-2.05483"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-5.55631"
                        y3="-2.67772"
                        z3="-1.13034"/>
                  <atom elementType="C"
                        id="a31"
                        x3="5.31591"
                        y3="-3.2500"
                        z3="0.89644"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.93868"
                        y3="4.59066"
                        z3="-0.30237"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.2612"
                        y3="4.44494"
                        z3="1.33035"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.30608"
                        y3="4.28835"
                        z3="1.6581"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.39148"
                        y3="4.39427"
                        z3="0.25666"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.41435"
                        y3="5.04655"
                        z3="-2.04592"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.42446"
                        y3="3.56016"
                        z3="-2.02998"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.35847"
                        y3="5.14705"
                        z3="-2.26976"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.25163"
                        y3="6.74956"
                        z3="-0.13707"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.52133"
                        y3="6.83621"
                        z3="-0.34469"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.1724"
                        y3="6.44648"
                        z3="1.25795"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.80278"
                        y3="-2.25289"
                        z3="0.65222"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.58839"
                        y3="-2.2265"
                        z3="-0.70624"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.60991"
                        y3="0.85804"
                        z3="-0.25963"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.65103"
                        y3="0.43162"
                        z3="0.49029"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.90045"
                        y3="-3.30155"
                        z3="1.67626"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.3944"
                        y3="-3.41938"
                        z3="2.67321"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.98361"
                        y3="-4.8642"
                        z3="1.76195"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.56494"
                        y3="-3.47127"
                        z3="-1.95101"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.0366"
                        y3="-3.3459"
                        z3="-2.91227"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.51944"
                        y3="-4.9328"
                        z3="-2.19602"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.88087"
                        y3="-3.54475"
                        z3="-1.01965"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-5.40718"
                        y3="-2.20719"
                        z3="-2.12018"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-6.60623"
                        y3="-2.9862"
                        z3="-1.01586"/>
                  <atom elementType="H"
                        id="a55"
                        x3="6.3364"
                        y3="-3.62201"
                        z3="0.72099"/>
                  <atom elementType="H"
                        id="a56"
                        x3="4.57222"
                        y3="-4.04136"
                        z3="0.69451"/>
                  <atom elementType="H"
                        id="a57"
                        x3="5.21725"
                        y3="-2.89732"
                        z3="1.94012"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
               </bondArray>
               <formula concise="C 25 H 26 N 2 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">392.27849999999967</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/C25H26N2O4/c1-25(2)11-17-24-18(12-25)27-16-10-22(31-6)20(29-4)8-14(16)23(24)13-7-19(28-3)21(30-5)9-15(13)26-17/h7-10H,11-12H2,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,28,29,30,31,20,21,22,23,8,9,16,17,18,19,11,12,24,25,26,27,15,10,7,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(26,27)(28,29)(30,31)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2,27.2/rA:57OOOON2N2CCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;;s5s8s10;s6s9s10;s7;s7;s10;s15;s15;s5s16;s6s17;s16;s17;s18;s19;s1s20;s2s21;s3s22s24;s4s23s25;s1;s2;s3;s4;s8;s8;s9;s9;s13;s13;s13;s14;s14;s14;s20;s21;s22;s23;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;/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-15639.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=000153926-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000153926</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="57">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="57">0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="57">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000346 0.000071 0.038811 0.012612</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">-6.519806e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3000.6287683590</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">362</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">848</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">362</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">111</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">111</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C25H26N2O4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.333337"
                                 y3="-3.196604"
                                 z3="-0.503649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.497258"
                                 y3="-3.784875"
                                 z3="0.714052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.430423"
                                 y3="-1.273435"
                                 z3="0.189817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.97658"
                                 y3="-2.472474"
                                 z3="-0.128024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.195899"
                                 y3="2.286701"
                                 z3="0.084512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.621735"
                                 y3="1.700062"
                                 z3="-0.553552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.616479"
                                 y3="4.763619"
                                 z3="0.179731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.789368"
                                 y3="4.251712"
                                 z3="-0.241469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.668244"
                                 y3="3.945994"
                                 z3="-0.621902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.194746"
                                 y3="1.872165"
                                 z3="-0.258624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.957329"
                                 y3="2.747102"
                                 z3="-0.13319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.51326"
                                 y3="2.444643"
                                 z3="-0.463068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.830534"
                                 y3="4.578476"
                                 z3="1.705089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.747649"
                                 y3="6.263202"
                                 z3="-0.177346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.034552"
                                 y3="0.450996"
                                 z3="-0.156008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.332145"
                                 y3="-0.058444"
                                 z3="-0.126592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.252388"
                                 y3="-0.349852"
                                 z3="-0.090517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.400508"
                                 y3="0.906058"
                                 z3="0.053384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.510679"
                                 y3="0.32305"
                                 z3="-0.351372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.712205"
                                 y3="-1.420518"
                                 z3="-0.339986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.31711"
                                 y3="-1.725553"
                                 z3="0.295265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.748261"
                                 y3="0.460916"
                                 z3="0.188813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.725696"
                                 y3="-0.421861"
                                 z3="-0.386075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.045609"
                                 y3="-1.83331"
                                 z3="-0.267574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.524142"
                                 y3="-2.429969"
                                 z3="0.313069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.078431"
                                 y3="-0.88961"
                                 z3="0.070485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.744275"
                                 y3="-1.787203"
                                 z3="-0.09899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.218143"
                                 y3="-3.451945"
                                 z3="-1.666877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.290804"
                                 y3="-4.089392"
                                 z3="1.930076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.706906"
                                 y3="-2.25678"
                                 z3="1.265142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-5.032743"
                                 y3="-3.617635"
                                 z3="-1.069036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.588762"
                                 y3="4.729641"
                                 z3="0.352549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.969777"
                                 y3="4.54175"
                                 z3="-1.298982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.568834"
                                 y3="4.198345"
                                 z3="-1.699435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.697863"
                                 y3="4.217994"
                                 z3="-0.328942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.83619"
                                 y3="4.930127"
                                 z3="2.001833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.739537"
                                 y3="3.520593"
                                 z3="2.010332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.08253"
                                 y3="5.159666"
                                 z3="2.275856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.74591"
                                 y3="6.648929"
                                 z3="0.10236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.009366"
                                 y3="6.86473"
                                 z3="0.360144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.608697"
                                 y3="6.432166"
                                 z3="-1.262352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.986735"
                                 y3="-2.174595"
                                 z3="-0.649865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.440058"
                                 y3="-2.256545"
                                 z3="0.668848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.527592"
                                 y3="1.203673"
                                 z3="0.376411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.65224"
                                 y3="0.101058"
                                 z3="-0.635602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.177507"
                                 y3="-2.914698"
                                 z3="-1.560313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.712699"
                                 y3="-3.138487"
                                 z3="-2.599649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.38092"
                                 y3="-4.540115"
                                 z3="-1.675532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.34748"
                                 y3="-3.795717"
                                 z3="1.797938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.859996"
                                 y3="-3.562611"
                                 z3="2.802247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.204522"
                                 y3="-5.177521"
                                 z3="2.068914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.100473"
                                 y3="-3.170615"
                                 z3="1.133387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.49592"
                                 y3="-1.802881"
                                 z3="2.251484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="6.77947"
                                 y3="-2.48675"
                                 z3="1.179616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-6.027602"
                                 y3="-4.064417"
                                 z3="-0.923337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-4.238772"
                                 y3="-4.353079"
                                 z3="-0.848066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-4.931145"
                                 y3="-3.254038"
                                 z3="-2.108686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a31 a57" order="S"/>
                           <bond atomRefs2="a31 a56" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                        </bondArray>
                        <formula concise="C 25 H 26 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">392.27849999999967</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H26N2O4/c1-25(2)11-17-24-18(12-25)27-16-10-22(31-6)20(29-4)8-14(16)23(24)13-7-19(28-3)21(30-5)9-15(13)26-17/h7-10H,11-12H2,1-6H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,28,29,30,31,20,21,22,23,8,9,16,17,18,19,11,12,24,25,26,27,15,10,7,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(26,27)(28,29)(30,31)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2,27.2/rA:57OOOON2N2CCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;;s5s8s10;s6s9s10;s7;s7;s10;s15;s15;s5s16;s6s17;s16;s17;s18;s19;s1s20;s2s21;s3s22s24;s4s23s25;s1;s2;s3;s4;s8;s8;s9;s9;s13;s13;s13;s14;s14;s14;s20;s21;s22;s23;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1356791 0.1212482 0.0682617</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= 28441 NPrTT= 145720 LenC2= 22692 LenP2D= 67925.</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= 362 RedAO= T EigKep= 2.45D-04 NBF= 362</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362</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= 342 343 343 343 343 MxSgAt= 57 MxSgA2= 57.</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">-1376.44932247049</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1376.57022371724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.120901246753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1376.80169292493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.231469207685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1376.81806776704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016374842115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1376.84174587740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023678110361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1376.84420147092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002455593516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1376.84443427302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000232802096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1376.84446389826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029625243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1376.84446961641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005718148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1376.84460200342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000132387011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1376.84460252064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000517219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1376.84460230476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000215874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1376.84460271564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000410882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1376.84460273584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1376.84460273666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1376.84460273679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1376.84460273689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000096</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">-1376.84460274</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.370190233655e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.210557391675e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.462893786924e+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">Keep J ints in memory in canonical form, NReq=2182808312.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      417464 IEndB=      417464 NGot=  2818572288 MDV=   659679869</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   659679869 LenY=   659548384</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  65703 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    57.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     58 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=1111111</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= 2818571352 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="9">Keep J ints in memory in canonical form, NReq=2182407699.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 65703 NMatT0= 0 NMatD0= 1 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 0 Test12= 2.79D-14 1.00D-09 XBig12= 1.27D+03 2.38D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 171 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 1 Test12= 2.79D-14 1.00D-09 XBig12= 4.17D+02 3.59D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 2 Test12= 2.79D-14 1.00D-09 XBig12= 1.56D+00 1.01D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 3 Test12= 2.79D-14 1.00D-09 XBig12= 7.39D-04 1.42D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">113 vectors produced by pass 4 Test12= 2.79D-14 1.00D-09 XBig12= 9.00D-08 1.27D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 2.79D-14 1.00D-09 XBig12= 1.15D-11 2.02D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.79D-14 1.00D-09 XBig12= 4.99D-15 3.50D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.14D-13</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 811 with 174 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 346.23 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">437.736 1.756 421.444 13.254 -8.649 179.521</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">855.170 8.535 805.988 39.135 -31.813 296.391</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">PT8202.799S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Sep  1 07:56:38 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="111">-18.78785 -18.78780 -18.78769 -18.78765 -13.99341 -13.99330 -9.96930 -9.96923 -9.96841 -9.96837 -9.94778 -9.94759 -9.94470 -9.94460 -9.94459 -9.94459 -9.94456 -9.94449 -9.94111 -9.93062 -9.93046 -9.92307 -9.91677 -9.91330 -9.91325 -9.90718 -9.90715 -9.89519 -9.89495 -9.88241 -9.87829 -0.97076 -0.97072 -0.95062 -0.95061 -0.87482 -0.86131 -0.78662 -0.77383 -0.76057 -0.74565 -0.69825 -0.69394 -0.69003 -0.68605 -0.65114 -0.64431 -0.63747 -0.63345 -0.61548 -0.61353 -0.61309 -0.58167 -0.57306 -0.56035 -0.55084 -0.53591 -0.49628 -0.49354 -0.48350 -0.48156 -0.46262 -0.45701 -0.44886 -0.44303 -0.43514 -0.42633 -0.41867 -0.41640 -0.41367 -0.40611 -0.40407 -0.40239 -0.40198 -0.39146 -0.39073 -0.38697 -0.38444 -0.38243 -0.38020 -0.37814 -0.37376 -0.36562 -0.35989 -0.35925 -0.35041 -0.34299 -0.33256 -0.33159 -0.32636 -0.32324 -0.31812 -0.30864 -0.30607 -0.30323 -0.29656 -0.28422 -0.28047 -0.27850 -0.27538 -0.27491 -0.25584 -0.24981 -0.23257 -0.22721 -0.21621 -0.21602 -0.21193 -0.19819 -0.19667 -0.19477</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="251">-0.09330 -0.07882 -0.04478 -0.03992 -0.00891 -0.00268 0.02636 0.03160 0.05082 0.05090 0.05215 0.07734 0.08771 0.09960 0.10106 0.10812 0.11010 0.11371 0.11695 0.12554 0.12585 0.12815 0.13203 0.13442 0.14147 0.14642 0.14787 0.15150 0.15513 0.15626 0.15888 0.15948 0.15984 0.16228 0.16400 0.16731 0.16894 0.16987 0.17448 0.17490 0.17735 0.18375 0.18616 0.19305 0.19581 0.20048 0.20184 0.20984 0.21133 0.21538 0.21780 0.22057 0.22367 0.22913 0.23522 0.23710 0.23909 0.24333 0.24792 0.24960 0.25448 0.25566 0.25762 0.27044 0.27188 0.27437 0.27719 0.28021 0.28306 0.29193 0.29560 0.29873 0.29924 0.30182 0.30655 0.31311 0.31479 0.31824 0.32024 0.33272 0.33300 0.34506 0.34725 0.34805 0.35259 0.35526 0.35840 0.36446 0.36864 0.37375 0.37552 0.38289 0.38839 0.39013 0.39431 0.39816 0.40666 0.40735 0.41763 0.41981 0.42481 0.42636 0.43286 0.43874 0.44348 0.44905 0.46101 0.47046 0.47239 0.48200 0.49185 0.49646 0.49785 0.50218 0.50299 0.50527 0.51414 0.51571 0.53110 0.54008 0.54708 0.55167 0.55631 0.56872 0.57363 0.58242 0.58749 0.59469 0.59628 0.60216 0.60913 0.62365 0.63225 0.64204 0.65816 0.66618 0.67432 0.67745 0.67784 0.68892 0.69311 0.71699 0.73767 0.75280 0.76669 0.77464 0.78358 0.80238 0.81274 0.81743 0.82603 0.83383 0.83595 0.84747 0.87340 0.87581 0.88635 0.88794 0.90090 0.92188 0.93142 0.93630 0.94450 0.95058 0.95237 0.95403 0.96248 0.96838 0.97751 0.98317 1.00430 1.01134 1.01561 1.02057 1.03013 1.04018 1.06530 1.06919 1.07311 1.07516 1.08698 1.09043 1.09906 1.11153 1.11222 1.11458 1.11965 1.12367 1.13075 1.13452 1.13676 1.14648 1.15284 1.15558 1.16063 1.17374 1.17616 1.18990 1.19503 1.19856 1.20259 1.20978 1.22003 1.22861 1.27236 1.27491 1.29873 1.30298 1.35647 1.37085 1.42868 1.44132 1.45121 1.47446 1.52088 1.57250 1.72060 1.72202 1.76450 1.77194 22.29129 22.43023 22.47390 22.50915 22.50943 22.53052 22.53089 22.54116 22.58273 22.58806 22.59093 22.60345 22.64378 22.65352 22.65644 22.66644 22.69228 22.69756 22.71260 22.71893 22.73433 22.74898 22.78697 22.80464 22.81705 31.57918 31.59389 41.54474 41.54560 41.56210 41.56538</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="57">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="57">O O O O N N C C C C C C C C C C C C C C C C C C C C C C C C C 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="57">-0.293746 -0.293946 -0.293769 -0.293493 -0.006619 -0.007584 0.321342 -0.527104 -0.537161 -0.014261 -0.097291 -0.086440 -0.736140 -0.748609 0.319027 0.325010 0.327366 -0.109500 -0.113073 -0.490500 -0.486730 -0.529519 -0.529534 0.158610 0.156885 0.228306 0.228246 -0.530516 -0.530363 -0.529383 -0.529289 0.245165 0.234587 0.234485 0.244364 0.213735 0.234895 0.213266 0.219228 0.218795 0.209946 0.274506 0.274404 0.289713 0.289489 0.254935 0.225699 0.232044 0.254599 0.225751 0.232064 0.255135 0.226824 0.232036 0.232075 0.255249 0.226789</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O O O N N C C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.293746 -0.293946 -0.293769 -0.293493 -0.006619 -0.007584 0.321342 -0.047352 -0.058312 -0.014261 -0.097291 -0.086440 -0.074244 -0.100639 0.319027 0.325010 0.327366 -0.109500 -0.113073 -0.215994 -0.212326 -0.239806 -0.240046 0.158610 0.156885 0.228306 0.228246 0.182162 0.182051 0.184612 0.184824</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">1.25582870e-01 -1.07545418e+00 6.63339422e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.37736367e+02 1.75592500e+00 4.21443600e+02 1.32538557e+01 -8.64897406e+00 1.79520639e+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">-6.0613 -5.2767 -0.0010 -0.0008 -0.0008 0.6300 31.2946 34.9176 43.9582</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="165">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="165">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="165">31.2150 34.9002 43.9461 48.1292 68.1291 74.3295 80.7563 106.1151 109.8344 120.0040 124.7330 134.3290 154.5184 158.8107 160.8711 167.7008 171.7762 184.6848 198.9781 204.5484 211.0553 226.5900 242.6326 249.7234 258.9105 265.3222 271.6236 278.7926 290.2171 304.6393 320.5409 343.3741 351.0656 378.9411 384.5402 394.7136 411.7338 425.8072 452.8360 472.1186 479.2895 495.9752 502.8678 521.0569 529.3227 571.7857 583.6378 598.7964 622.9880 639.0568 654.4164 680.0463 694.8339 708.4338 711.8637 727.3900 732.2527 743.9813 757.6912 759.4464 787.1430 822.5028 839.8196 877.8472 879.6662 886.2135 901.9889 905.8192 906.5374 922.8359 928.8609 933.3033 939.0579 941.3009 952.9008 968.4250 988.1003 1007.7987 1060.6963 1077.3798 1103.1932 1112.1618 1113.6017 1115.1409 1115.6855 1129.7889 1140.0716 1142.2746 1148.8810 1150.3993 1156.5604 1159.5784 1167.2880 1170.6453 1190.5861 1217.8288 1222.5122 1234.8156 1259.8938 1262.0210 1274.0997 1291.2476 1299.1106 1300.7189 1328.8183 1336.8077 1370.8097 1379.9927 1394.8195 1400.4592 1401.4844 1414.0852 1415.0596 1418.7412 1424.2089 1436.8447 1441.4299 1446.9749 1449.6546 1450.5983 1458.3621 1458.5849 1459.9403 1462.3047 1463.2905 1470.3654 1476.9627 1477.5806 1481.1857 1482.4269 1484.5314 1486.7143 1487.5643 1493.6431 1529.8743 1541.6345 1557.6059 1615.4439 1623.2803 2954.4858 2956.9576 2965.4423 2974.3849 2974.5249 2975.6312 2976.0083 2976.4522 3048.0942 3051.7872 3061.5304 3064.3302 3071.2303 3072.0049 3072.3060 3073.6467 3073.9102 3075.6646 3124.8638 3125.0872 3125.2776 3125.8723 3177.7098 3179.0045 3180.1617 3191.2472</array>
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                        x3="0.008421"
                        y3="0.441899"
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                        x3="-1.31742"
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                        x3="-2.458437"
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                        z3="0.002446"/>
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                        x3="-1.590166"
                        y3="-1.553521"
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                        id="a21"
                        x3="1.434235"
                        y3="-1.633288"
                        z3="-0.354993"/>
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                        id="a22"
                        x3="-3.773111"
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                        z3="-0.097197"/>
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                        id="a23"
                        x3="3.758755"
                        y3="-0.157483"
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                        x3="-2.891135"
                        y3="-2.063153"
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                        id="a25"
                        x3="2.688792"
                        y3="-2.246919"
                        z3="-0.409676"/>
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                        x3="-3.999654"
                        y3="-1.197227"
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                        x3="3.869525"
                        y3="-1.517074"
                        z3="-0.029068"/>
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                        z3="-2.054831"/>
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                        id="a31"
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                        y3="-3.250002"
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                        id="a40"
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                        id="a41"
                        x3="0.1724"
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                        z3="1.257948"/>
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                        id="a42"
                        x3="-0.802778"
                        y3="-2.252891"
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                        x3="-4.609909"
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                        id="a45"
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                        x3="3.036595"
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                        id="a52"
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                        id="a53"
                        x3="-5.407176"
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                        z3="-2.120177"/>
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                        id="a54"
                        x3="-6.606225"
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                        z3="-1.015861"/>
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                        id="a55"
                        x3="6.336404"
                        y3="-3.622011"
                        z3="0.720987"/>
                  <atom elementType="H"
                        id="a56"
                        x3="4.572219"
                        y3="-4.04136"
                        z3="0.694509"/>
                  <atom elementType="H"
                        id="a57"
                        x3="5.217245"
                        y3="-2.897322"
                        z3="1.940122"/>
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               <bondArray>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">392.27849999999967</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C25H26N2O4/c1-25(2)11-17-24-18(12-25)27-16-10-22(31-6)20(29-4)8-14(16)23(24)13-7-19(28-3)21(30-5)9-15(13)26-17/h7-10H,11-12H2,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,28,29,30,31,20,21,22,23,8,9,16,17,18,19,11,12,24,25,26,27,15,10,7,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(26,27)(28,29)(30,31)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2,27.2/rA:57OOOON2N2CCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;;s5s8s10;s6s9s10;s7;s7;s10;s15;s15;s5s16;s6s17;s16;s17;s18;s19;s1s20;s2s21;s3s22s24;s4s23s25;s1;s2;s3;s4;s8;s8;s9;s9;s13;s13;s13;s14;s14;s14;s20;s21;s22;s23;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
