<?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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000058521</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-May-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="0.4720"
                        y3="-0.4996"
                        z3="-1.3754"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.1781"
                        y3="-0.8089"
                        z3="3.1530"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.1653"
                        y3="5.3331"
                        z3="-1.0383"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.4165"
                        y3="-3.5726"
                        z3="-0.4509"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.8484"
                        y3="-0.5702"
                        z3="0.1964"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.1743"
                        y3="-0.8034"
                        z3="0.8168"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.6673"
                        y3="-0.1698"
                        z3="1.8868"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.0648"
                        y3="-0.0348"
                        z3="0.4876"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.9145"
                        y3="-1.3147"
                        z3="-1.0690"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.8002"
                        y3="0.5496"
                        z3="0.2042"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.4886"
                        y3="-0.0877"
                        z3="0.4357"/>
                  <atom elementType="C"
                        id="a12"
                        x3="6.3194"
                        y3="-1.8686"
                        z3="-1.3107"/>
                  <atom elementType="C"
                        id="a13"
                        x3="7.2343"
                        y3="0.0566"
                        z3="0.0042"/>
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                        id="a14"
                        x3="7.3660"
                        y3="-0.7606"
                        z3="-1.2757"/>
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                        x3="2.5244"
                        y3="-1.2591"
                        z3="0.5511"/>
                  <atom elementType="C"
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                        x3="0.2677"
                        y3="-0.4705"
                        z3="-0.1664"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.6375"
                        y3="-0.6220"
                        z3="2.0708"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.3619"
                        y3="1.4125"
                        z3="0.0763"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.2374"
                        y3="-0.9877"
                        z3="0.2345"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.3110"
                        y3="2.4354"
                        z3="1.0258"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.0801"
                        y3="-2.0804"
                        z3="-0.6211"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.6836"
                        y3="1.7128"
                        z3="-1.2492"/>
                  <atom elementType="C"
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                        x3="-3.4670"
                        y3="-0.7677"
                        z3="0.8588"/>
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                        x3="-1.5804"
                        y3="3.7519"
                        z3="0.6519"/>
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                        x3="-3.1473"
                        y3="-2.9486"
                        z3="-0.8511"/>
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                        id="a26"
                        x3="-1.9529"
                        y3="3.0294"
                        z3="-1.6232"/>
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                        x3="-4.5342"
                        y3="-1.6360"
                        z3="0.6288"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-1.9013"
                        y3="4.0489"
                        z3="-0.6727"/>
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                        id="a29"
                        x3="-4.3744"
                        y3="-2.7265"
                        z3="-0.2262"/>
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                        id="a30"
                        x3="-2.0950"
                        y3="6.3266"
                        z3="-0.0167"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-5.1850"
                        y3="-4.6674"
                        z3="-1.3360"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.6146"
                        y3="-0.6822"
                        z3="-1.9148"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.2650"
                        y3="-2.1936"
                        z3="-1.0651"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.5502"
                        y3="1.2801"
                        z3="-0.5766"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.7515"
                        y3="1.0725"
                        z3="1.1670"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.4585"
                        y3="0.4821"
                        z3="1.3736"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.1626"
                        y3="0.5971"
                        z3="-0.3586"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.5565"
                        y3="-2.6188"
                        z3="-0.5454"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.3555"
                        y3="-2.3788"
                        z3="-2.2801"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.5346"
                        y3="-0.5576"
                        z3="0.8626"/>
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                        id="a41"
                        x3="7.9182"
                        y3="0.9120"
                        z3="-0.0314"/>
                  <atom elementType="H"
                        id="a42"
                        x3="8.3714"
                        y3="-1.1901"
                        z3="-1.3465"/>
                  <atom elementType="H"
                        id="a43"
                        x3="7.2332"
                        y3="-0.1042"
                        z3="-2.1445"/>
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                        id="a44"
                        x3="2.4584"
                        y3="-1.8430"
                        z3="-0.3698"/>
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                        id="a45"
                        x3="2.8308"
                        y3="-1.9248"
                        z3="1.3666"/>
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                        id="a46"
                        x3="-1.2868"
                        y3="0.0309"
                        z3="2.6665"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.0659"
                        y3="2.2489"
                        z3="2.0668"/>
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                        id="a48"
                        x3="-1.1457"
                        y3="-2.3057"
                        z3="-1.1222"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.7353"
                        y3="0.9334"
                        z3="-2.0046"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.6099"
                        y3="0.0753"
                        z3="1.5297"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-1.5231"
                        y3="4.4951"
                        z3="1.4399"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-2.9546"
                        y3="-3.7771"
                        z3="-1.5243"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-2.2039"
                        y3="3.2545"
                        z3="-2.6561"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-5.4877"
                        y3="-1.4580"
                        z3="1.1187"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-1.0827"
                        y3="6.4118"
                        z3="0.3928"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-2.3329"
                        y3="7.2879"
                        z3="-0.4837"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-2.8451"
                        y3="6.1558"
                        z3="0.7629"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-6.1189"
                        y3="-5.2354"
                        z3="-1.3988"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-4.9513"
                        y3="-4.3231"
                        z3="-2.3492"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-4.4225"
                        y3="-5.3483"
                        z3="-0.9429"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a46" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
                  <bond atomRefs2="a30 a57" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
                  <bond atomRefs2="a31 a59" order="S"/>
                  <bond atomRefs2="a31 a60" order="S"/>
                  <bond atomRefs2="a31 a58" order="S"/>
               </bondArray>
               <formula concise="C 24 H 29 N 3 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">394.2744999999997</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/C24H29N3O4/c1-30-20-10-6-18(7-11-20)24(19-8-12-21(31-2)13-9-19)22(28)27(23(29)25-24)17-16-26-14-4-3-5-15-26/h6-13,25H,3-5,14-17H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,31,14,12,13,20,22,21,23,24,26,25,27,9,10,11,15,18,19,28,29,16,17,8,7,5,6,1,2,3,4/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(18,19)(20,21)(30,31)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,22.3,23.3,28.1,29.1/rA:60O1O1OONNNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5;s5;s5;s9;s10;s12s13;s6s11;s1s6s8;s2s6s7;s8;s8;s18;s19;s18;s19;s20;s21;s22;s23;s3s24s26;s4s25s27;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s7;s20;s21;s22;s23;s24;s25;s26;s27;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-14518.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=000058521.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000058521</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">16 16 16 16 14 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 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 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">0 0 0 0 2 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 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 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">16 17 28 30 29 31 9 10 11 15 16 17 8 17 46 16 18 19 12 32 33 13 34 35 15 36 37 14 38 39 14 40 41 42 43 44 45 20 22 21 23 24 47 25 48 26 49 27 50 28 51 29 52 28 53 29 54 55 56 57 58 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="63">1.2265 1.2241 1.3611 1.4268 1.361 1.4267 1.4697 1.4697 1.4626 1.4495 1.3782 1.3761 1.4608 1.3931 1.0159 1.547 1.5337 1.532 1.5294 1.0979 1.0929 1.5296 1.0981 1.0967 1.5216 1.0978 1.0982 1.5246 1.0976 1.0961 1.5242 1.0974 1.0958 1.0956 1.097 1.0924 1.0964 1.3966 1.3966 1.3967 1.3964 1.3948 1.0856 1.3948 1.084 1.3949 1.0866 1.3949 1.0868 1.3949 1.0847 1.3948 1.0848 1.3948 1.0865 1.3949 1.0867 1.0953 1.0949 1.0953 1.0949 1.0953 1.0952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="113">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="113">28 29 9 9 10 15 15 16 8 8 17 7 7 7 16 16 18 5 5 5 12 12 32 5 5 5 13 13 34 5 5 5 15 15 36 9 9 9 14 14 38 10 10 10 14 14 40 12 12 12 13 13 42 6 6 6 11 11 44 1 1 6 2 2 6 8 8 20 8 8 21 18 18 24 19 19 25 18 18 26 19 19 27 20 20 28 21 21 29 22 22 28 23 23 29 3 3 24 4 4 25 3 3 3 55 55 56 4 4 4 58 58 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="113">3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="113">30 31 10 11 11 16 17 17 17 46 46 16 18 19 18 19 19 12 32 33 32 33 33 13 34 35 34 35 35 15 36 37 36 37 37 14 38 39 38 39 39 14 40 41 40 41 41 13 42 43 42 43 43 11 44 45 44 45 45 6 8 8 6 7 7 20 22 22 21 23 23 24 47 47 25 48 48 26 49 49 27 50 50 28 51 51 29 52 52 28 53 53 29 54 54 24 26 26 25 27 27 55 56 57 56 57 57 58 59 60 59 60 60</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="113">117.0721 117.079 111.1878 110.4758 110.4805 123.9092 124.8783 111.202 114.2899 123.4322 122.2699 98.3094 113.3778 108.0007 108.619 114.4727 113.2279 111.1531 111.0502 112.1852 109.7446 104.7878 107.6813 111.1567 110.834 109.8272 109.5662 108.0647 107.274 110.3401 109.6635 111.306 108.5063 110.2912 106.6254 111.3324 109.6206 109.7928 109.4171 109.6331 106.9423 111.3215 109.5529 109.7432 109.4577 109.7139 106.9501 110.4634 110.0956 109.4872 110.1046 109.498 107.1274 111.2294 105.4439 108.3513 112.6964 110.2893 108.625 126.0095 124.5342 109.4541 127.8258 125.4482 106.7256 120.1188 120.1357 119.7455 120.1067 120.139 119.7543 120.133 122.299 117.5679 120.1192 122.8801 116.9967 120.1234 121.0978 118.7778 120.1243 120.9272 118.9484 119.9964 116.2155 123.7881 120.0071 116.219 123.7737 120.002 119.6708 120.3271 120.0039 119.6706 120.3255 120.0389 119.9615 119.9996 120.0427 119.966 119.9912 111.5555 107.1731 111.551 106.9768 112.2699 106.9603 107.1735 111.5473 111.5525 106.9782 106.9719 112.2646</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="113">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="163">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="163">30 30 28 28 28 31 31 29 29 29 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 16 16 16 17 17 17 15 15 17 17 15 15 16 16 17 17 17 46 46 46 8 8 46 46 7 7 18 18 19 19 7 7 16 16 19 19 7 7 16 16 18 18 5 5 5 32 32 32 33 33 33 5 5 5 34 34 34 35 35 35 5 5 5 36 36 36 37 37 37 9 9 9 38 38 38 39 39 39 10 10 10 40 40 40 41 41 41 8 8 22 22 8 8 20 20 8 8 23 23 8 8 21 21 18 18 47 47 19 19 48 48 18 18 49 49 19 19 50 50 20 20 51 51 21 21 52 52 22 22 53 53 23 23 54 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="163">3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 19 19 19 19 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 26 26 26 26 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="163">28 28 30 30 30 29 29 31 31 31 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 17 17 17 17 8 8 8 8 8 8 17 17 17 17 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="163">24 26 55 56 57 25 27 58 59 60 12 32 33 12 32 33 13 34 35 13 34 35 15 36 37 15 36 37 11 44 45 11 44 45 1 8 1 8 2 7 2 7 16 18 19 16 18 19 2 6 2 6 1 6 1 6 1 6 20 22 20 22 20 22 21 23 21 23 21 23 14 38 39 14 38 39 14 38 39 14 40 41 14 40 41 14 40 41 6 44 45 6 44 45 6 44 45 13 42 43 13 42 43 13 42 43 12 42 43 12 42 43 12 42 43 24 47 24 47 26 49 26 49 25 48 25 48 27 50 27 50 28 51 28 51 29 52 29 52 28 53 28 53 29 54 29 54 3 26 3 26 4 27 4 27 3 24 3 24 4 25 4 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="163">0.0525 179.9976 63.1917 179.9783 -63.2574 0.0507 -179.9997 -179.9955 -63.2114 63.2252 58.9472 -63.5362 175.9061 -178.0072 59.5093 -61.0484 -58.9527 63.1539 -178.4903 178.0045 -59.8889 58.4669 61.6003 -178.9312 -61.1898 -174.9436 -55.4752 62.2662 88.1315 -34.3323 -150.4829 -90.5817 146.9545 30.804 -0.6991 179.8146 178.1686 -1.3177 -0.2612 179.5169 -179.1157 0.6624 -0.9842 -115.4817 118.2025 -179.9766 65.5259 -60.7899 -179.9124 0.3027 -0.9069 179.3082 -178.1568 1.3388 -59.9695 119.526 67.6629 -112.8416 -3.46 176.5024 -111.6263 68.3361 120.0365 -60.0011 -113.5545 66.405 -5.2028 174.7567 120.042 -59.9985 -55.7969 65.4092 -177.3913 67.4382 -171.3557 -54.1562 -177.1894 -55.9833 61.2162 55.8068 -65.3977 177.4622 -67.0328 171.7627 54.6226 176.3898 55.1853 -61.9548 178.7893 -63.0381 58.5427 58.6222 176.7948 -61.6244 -57.829 60.3437 -178.0755 52.3207 174.1368 -68.3399 -69.0042 52.8119 170.3352 174.008 -64.1759 53.3474 -52.3178 -174.1286 68.3364 68.9422 -52.8686 -170.4036 -173.9902 64.199 -53.336 179.9631 -0.0614 0.0006 179.9761 -179.9569 0.4084 0.0057 -179.6291 179.9617 0.7221 0.002 -179.2376 -179.959 -0.0874 0.0007 179.8723 -0.0067 179.9843 -179.9833 0.0077 -0.0025 -179.8528 179.2808 -0.5695 -0.0058 -179.9056 179.6373 -0.2624 -0.0029 179.9817 -179.877 0.1075 179.9516 0.0065 -0.0386 -179.9837 179.9498 0.0003 -0.2117 179.8388 -179.9455 -0.0003 -0.0463 179.8988 -179.9472 0.0024 0.0684 -179.982</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="163">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">349</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">360</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 29890 NPrTT= 152263 LenC2= 22969 LenP2D= 68128.</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= 368 RedAO= T EigKep= 4.43D-04 NBF= 368</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 368 1.00D-06 EigRej= -1.00D+00 NBFU= 368</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 349</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="174">0.00242 0.00267 0.00349 0.00499 0.00628 0.00646 0.00691 0.00850 0.01035 0.01223 0.01336 0.01340 0.01407 0.01494 0.01505 0.01643 0.01871 0.02072 0.02118 0.02142 0.02145 0.02148 0.02151 0.02152 0.02156 0.02156 0.02156 0.02157 0.02162 0.02166 0.02172 0.02174 0.02204 0.02206 0.02220 0.02273 0.02359 0.03077 0.04002 0.04125 0.04392 0.04491 0.04541 0.04656 0.04983 0.05102 0.05513 0.05631 0.05676 0.05801 0.05948 0.06139 0.06740 0.07371 0.07965 0.08002 0.08035 0.08540 0.08886 0.09060 0.09091 0.09193 0.09318 0.09461 0.09975 0.10038 0.10702 0.10709 0.12013 0.12348 0.12529 0.12712 0.13411 0.14804 0.14988 0.15355 0.15931 0.15962 0.15983 0.15997 0.15999 0.16000 0.16000 0.16000 0.16004 0.16008 0.16014 0.16051 0.16072 0.16124 0.18622 0.19545 0.21245 0.21700 0.22001 0.22055 0.22393 0.22638 0.22978 0.23390 0.23974 0.24111 0.24503 0.24718 0.24956 0.24994 0.25035 0.25100 0.25568 0.26129 0.27334 0.28172 0.29055 0.29069 0.29135 0.29429 0.29790 0.30145 0.32110 0.33523 0.33855 0.33912 0.33931 0.33976 0.33985 0.34039 0.34065 0.34089 0.34132 0.34148 0.34172 0.34191 0.34205 0.34208 0.34213 0.34229 0.34255 0.34486 0.34512 0.34572 0.34953 0.35160 0.35204 0.35207 0.35249 0.35314 0.35429 0.35548 0.35579 0.36108 0.37622 0.38419 0.39097 0.41462 0.42193 0.42309 0.42559 0.43487 0.44358 0.44966 0.45238 0.45918 0.46252 0.46332 0.46368 0.46470 0.46514 0.47055 0.47956 0.51672 0.52746 0.56091 0.91087 0.93252</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.33499035D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00209500 0.00000310 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000167 0.00000016 0.00000016</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="339">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000060 0.000012 0.009382 0.002095</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.220498e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">16 17 28 30 29 31 9 10 11 15 16 17 8 17 46 16 18 19 12 32 33 13 34 35 15 36 37 14 38 39 14 40 41 42 43 44 45 20 22 21 23 24 47 25 48 26 49 27 50 28 51 29 52 28 53 29 54 55 56 57 58 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="63">1.2555 1.2554 1.4024 1.4648 1.4012 1.4657 1.4863 1.4858 1.4782 1.4695 1.3959 1.4361 1.4844 1.385 1.0185 1.5686 1.5439 1.5405 1.542 1.1229 1.1051 1.5425 1.1231 1.1057 1.5498 1.1053 1.1179 1.5461 1.1072 1.1071 1.546 1.1072 1.1072 1.1065 1.1102 1.1032 1.1023 1.4111 1.4214 1.4126 1.4219 1.4145 1.095 1.4131 1.0947 1.4033 1.0947 1.4038 1.0963 1.4157 1.094 1.4162 1.0939 1.4193 1.094 1.4186 1.094 1.1075 1.0997 1.1076 1.0996 1.1073 1.1073</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="113">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="113">28 29 9 9 10 15 15 16 8 8 17 7 7 7 16 16 18 5 5 5 12 12 32 5 5 5 13 13 34 5 5 5 15 15 36 9 9 9 14 14 38 10 10 10 14 14 40 12 12 12 13 13 42 6 6 6 11 11 44 1 1 6 2 2 6 8 8 20 8 8 21 18 18 24 19 19 25 18 18 26 19 19 27 20 20 28 21 21 29 22 22 28 23 23 29 3 3 24 4 4 25 3 3 3 55 55 56 4 4 4 58 58 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="113">3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="113">30 31 10 11 11 16 17 17 17 46 46 16 18 19 18 19 19 12 32 33 32 33 33 13 34 35 34 35 35 15 36 37 36 37 37 14 38 39 38 39 39 14 40 41 40 41 41 13 42 43 42 43 43 11 44 45 44 45 45 6 8 8 6 7 7 20 22 22 21 23 23 24 47 47 25 48 48 26 49 49 27 50 50 28 51 51 29 52 52 28 53 53 29 54 54 24 26 26 25 27 27 55 56 57 56 57 57 58 59 60 59 60 60</array>
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="113">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="162">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="162">30 30 28 28 28 31 31 29 29 29 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 16 16 16 17 17 17 15 15 17 17 15 15 16 16 17 17 17 46 46 46 8 8 46 46 7 7 18 18 19 19 7 7 16 16 19 19 7 7 16 16 18 18 5 5 5 32 32 32 33 33 33 5 5 5 34 34 34 35 35 35 5 5 5 36 36 36 37 37 37 9 9 9 38 38 38 39 39 39 10 10 10 40 40 40 41 41 41 8 8 22 22 8 8 20 20 8 8 23 23 8 8 21 21 18 18 47 47 19 19 48 48 18 18 49 49 19 19 50 50 20 20 51 51 21 21 52 52 22 22 53 53 23 23 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="162">3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 19 19 19 19 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 26 26 26 26 27 27 27</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 id="a1"
                                 x3="0.4720"
                                 y3="-0.4996"
                                 z3="-1.3754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.1781"
                                 y3="-0.8089"
                                 z3="3.1530">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.1653"
                                 y3="5.3331"
                                 z3="-1.0383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.4165"
                                 y3="-3.5726"
                                 z3="-0.4509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.8484"
                                 y3="-0.5702"
                                 z3="0.1964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.1743"
                                 y3="-0.8034"
                                 z3="0.8168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.6673"
                                 y3="-0.1698"
                                 z3="1.8868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.0648"
                                 y3="-0.0348"
                                 z3="0.4876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.9145"
                                 y3="-1.3147"
                                 z3="-1.0690">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.8002"
                                 y3="0.5496"
                                 z3="0.2042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.4886"
                                 y3="-0.0877"
                                 z3="0.4357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="6.3194"
                                 y3="-1.8686"
                                 z3="-1.3107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="7.2343"
                                 y3="0.0566"
                                 z3="0.0042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="7.3660"
                                 y3="-0.7606"
                                 z3="-1.2757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.5244"
                                 y3="-1.2591"
                                 z3="0.5511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.2677"
                                 y3="-0.4705"
                                 z3="-0.1664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.6375"
                                 y3="-0.6220"
                                 z3="2.0708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.3619"
                                 y3="1.4125"
                                 z3="0.0763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.2374"
                                 y3="-0.9877"
                                 z3="0.2345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.3110"
                                 y3="2.4354"
                                 z3="1.0258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.0801"
                                 y3="-2.0804"
                                 z3="-0.6211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.6836"
                                 y3="1.7128"
                                 z3="-1.2492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.4670"
                                 y3="-0.7677"
                                 z3="0.8588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.5804"
                                 y3="3.7519"
                                 z3="0.6519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.1473"
                                 y3="-2.9486"
                                 z3="-0.8511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.9529"
                                 y3="3.0294"
                                 z3="-1.6232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.5342"
                                 y3="-1.6360"
                                 z3="0.6288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-1.9013"
                                 y3="4.0489"
                                 z3="-0.6727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.3744"
                                 y3="-2.7265"
                                 z3="-0.2262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-2.0950"
                                 y3="6.3266"
                                 z3="-0.0167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-5.1850"
                                 y3="-4.6674"
                                 z3="-1.3360">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.6146"
                                 y3="-0.6822"
                                 z3="-1.9148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.2650"
                                 y3="-2.1936"
                                 z3="-1.0651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.5502"
                                 y3="1.2801"
                                 z3="-0.5766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.7515"
                                 y3="1.0725"
                                 z3="1.1670">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.4585"
                                 y3="0.4821"
                                 z3="1.3736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.1626"
                                 y3="0.5971"
                                 z3="-0.3586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.5565"
                                 y3="-2.6188"
                                 z3="-0.5454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.3555"
                                 y3="-2.3788"
                                 z3="-2.2801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.5346"
                                 y3="-0.5576"
                                 z3="0.8626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.9182"
                                 y3="0.9120"
                                 z3="-0.0314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="8.3714"
                                 y3="-1.1901"
                                 z3="-1.3465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="7.2332"
                                 y3="-0.1042"
                                 z3="-2.1445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.4584"
                                 y3="-1.8430"
                                 z3="-0.3698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.8308"
                                 y3="-1.9248"
                                 z3="1.3666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.2868"
                                 y3="0.0309"
                                 z3="2.6665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.0659"
                                 y3="2.2489"
                                 z3="2.0668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.1457"
                                 y3="-2.3057"
                                 z3="-1.1222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.7353"
                                 y3="0.9334"
                                 z3="-2.0046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.6099"
                                 y3="0.0753"
                                 z3="1.5297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-1.5231"
                                 y3="4.4951"
                                 z3="1.4399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-2.9546"
                                 y3="-3.7771"
                                 z3="-1.5243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-2.2039"
                                 y3="3.2545"
                                 z3="-2.6561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-5.4877"
                                 y3="-1.4580"
                                 z3="1.1187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-1.0827"
                                 y3="6.4118"
                                 z3="0.3928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-2.3329"
                                 y3="7.2879"
                                 z3="-0.4837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-2.8451"
                                 y3="6.1558"
                                 z3="0.7629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-6.1189"
                                 y3="-5.2354"
                                 z3="-1.3988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-4.9513"
                                 y3="-4.3231"
                                 z3="-2.3492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-4.4225"
                                 y3="-5.3483"
                                 z3="-0.9429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a46" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a15 a45" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a30 a55" order="S"/>
                           <bond atomRefs2="a30 a57" order="S"/>
                           <bond atomRefs2="a30 a56" order="S"/>
                           <bond atomRefs2="a31 a59" order="S"/>
                           <bond atomRefs2="a31 a60" order="S"/>
                           <bond atomRefs2="a31 a58" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 29 N 3 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">394.2744999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H29N3O4/c1-30-20-10-6-18(7-11-20)24(19-8-12-21(31-2)13-9-19)22(28)27(23(29)25-24)17-16-26-14-4-3-5-15-26/h6-13,25H,3-5,14-17H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,31,14,12,13,20,22,21,23,24,26,25,27,9,10,11,15,18,19,28,29,16,17,8,7,5,6,1,2,3,4/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(18,19)(20,21)(30,31)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,22.3,23.3,28.1,29.1/rA:60O1O1OONNNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5;s5;s5;s9;s10;s12s13;s6s11;s1s6s8;s2s6s7;s8;s8;s18;s19;s18;s19;s20;s21;s22;s23;s3s24s26;s4s25s27;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s7;s20;s21;s22;s23;s24;s25;s26;s27;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">0.1530502 0.0809343 0.0601489</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="108">-14.02333 -13.98278 -10.02997 -10.01505 -9.97112 -9.96525 -9.96358 -9.95058 -9.95031 -9.93431 -9.91564 -9.91342 -9.91291 -9.91064 -9.90670 -9.90663 -9.90535 -9.90525 -9.90414 -9.90288 -9.90169 -9.90149 -9.90082 -9.88039 -9.88028 -9.87991 -1.00654 -0.99631 -0.99530 -0.97731 -0.91148 -0.85762 -0.84611 -0.79222 -0.78763 -0.72877 -0.72393 -0.69977 -0.69506 -0.69066 -0.68552 -0.67885 -0.66811 -0.64256 -0.62377 -0.61091 -0.58881 -0.56997 -0.56123 -0.56075 -0.55036 -0.54298 -0.53121 -0.52099 -0.49783 -0.49512 -0.48855 -0.46967 -0.46674 -0.45633 -0.44996 -0.43771 -0.42930 -0.42888 -0.42683 -0.42544 -0.41804 -0.41156 -0.40788 -0.40431 -0.39798 -0.39318 -0.38900 -0.38653 -0.37836 -0.37490 -0.37129 -0.36916 -0.36401 -0.36213 -0.35396 -0.35137 -0.34967 -0.34582 -0.33966 -0.33904 -0.33164 -0.32433 -0.32249 -0.31504 -0.30808 -0.30005 -0.28936 -0.28089 -0.27905 -0.27797 -0.27536 -0.26728 -0.26625 -0.24047 -0.23820 -0.23456 -0.23120 -0.22246 -0.21761 -0.19803 -0.19180 -0.16340</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="255">-0.05697 -0.04194 -0.03808 -0.02908 -0.01724 0.02365 0.04760 0.05225 0.05737 0.07607 0.08777 0.08935 0.09151 0.09342 0.09408 0.09968 0.10117 0.10511 0.11150 0.11188 0.12077 0.12442 0.13054 0.13449 0.13538 0.14097 0.14447 0.15188 0.15347 0.15424 0.15667 0.15962 0.16438 0.16770 0.17197 0.17605 0.17625 0.17628 0.18238 0.18677 0.19112 0.19392 0.19637 0.19824 0.20225 0.20775 0.20853 0.21137 0.21255 0.21658 0.21944 0.21995 0.22148 0.22298 0.22406 0.22575 0.23186 0.23920 0.24801 0.24989 0.25734 0.25911 0.26250 0.27064 0.27341 0.28056 0.29027 0.29351 0.29670 0.30255 0.30293 0.30614 0.30850 0.30922 0.31133 0.31332 0.32051 0.32611 0.33473 0.34049 0.34161 0.34474 0.34701 0.35299 0.35495 0.35677 0.36187 0.36346 0.36583 0.36907 0.37244 0.38157 0.38599 0.38855 0.39492 0.39748 0.40085 0.40808 0.41414 0.41634 0.42136 0.42202 0.43040 0.43142 0.43812 0.44455 0.44603 0.44959 0.45426 0.46322 0.46999 0.47607 0.47964 0.48749 0.48979 0.49341 0.50139 0.50347 0.51053 0.51506 0.51985 0.53700 0.53884 0.54984 0.55666 0.56242 0.56659 0.57744 0.57771 0.59309 0.60294 0.61471 0.63304 0.63554 0.64570 0.64689 0.65313 0.66436 0.66565 0.67136 0.68269 0.70641 0.72149 0.73028 0.73822 0.74384 0.75457 0.77271 0.78168 0.79140 0.79486 0.80453 0.81691 0.82130 0.82461 0.84199 0.84612 0.85824 0.86489 0.86984 0.87440 0.88180 0.88944 0.90289 0.91018 0.91852 0.92274 0.92932 0.94322 0.95063 0.95986 0.97199 0.97341 0.98621 0.98987 0.99556 1.01633 1.02264 1.02583 1.03092 1.03431 1.04369 1.05348 1.05589 1.06272 1.06674 1.07148 1.07268 1.08994 1.09829 1.11557 1.12410 1.13994 1.14683 1.15136 1.15165 1.15981 1.16973 1.17561 1.19165 1.20690 1.20787 1.21415 1.23254 1.23764 1.27357 1.29278 1.31081 1.32089 1.35657 1.38866 1.42220 1.44252 1.45218 1.47843 1.48858 1.50725 1.54872 1.55868 1.60963 1.69109 1.77063 1.81850 1.83199 22.27755 22.37481 22.41686 22.49152 22.50879 22.51997 22.52057 22.55783 22.56191 22.57663 22.58177 22.58992 22.59836 22.61947 22.65233 22.65472 22.68514 22.69316 22.69488 22.73899 22.74079 22.76685 22.80857 22.82174 31.49252 31.55443 31.56687 41.55384 41.56676 41.57173 41.58362</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="368">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368</array>
                     <array dataType="xsd:string"
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.3984 -8.1433 22.3138</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.7268 22.0674 -19.3406 5.3984 -8.1433 22.3138</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">17.5957 52.9436 -31.9310 -103.4729 -17.2089 -28.7559 -68.1639 8.1983 5.4711 -42.4610</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-15113.5698 -5726.0082 -1768.7436 152.3093 -2.3107 107.6765 368.5865 -27.8354 0.0061 -3422.2564 -2760.9506 -1471.0117 238.0822 103.9313 72.9884</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="0.360994"
                                 y3="-0.729119"
                                 z3="-1.538949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.227242"
                                 y3="-1.053976"
                                 z3="3.072877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.054699"
                                 y3="5.284482"
                                 z3="-1.175186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.758555"
                                 y3="-3.538656"
                                 z3="-0.326018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.851672"
                                 y3="-0.507004"
                                 z3="0.056726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.135987"
                                 y3="-0.93607"
                                 z3="0.684531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.692357"
                                 y3="-0.34336"
                                 z3="1.855044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.116488"
                                 y3="-0.185562"
                                 z3="0.441269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.052116"
                                 y3="-0.608237"
                                 z3="-1.412515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.898119"
                                 y3="0.336265"
                                 z3="0.690213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.476962"
                                 y3="-0.104111"
                                 z3="0.421164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="6.429914"
                                 y3="-1.216757"
                                 z3="-1.742866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="7.304082"
                                 y3="-0.241119"
                                 z3="0.427017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="7.56163"
                                 y3="-0.390004"
                                 z3="-1.09007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.526674"
                                 y3="-1.328369"
                                 z3="0.417066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.188399"
                                 y3="-0.644872"
                                 z3="-0.298275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.606346"
                                 y3="-0.798133"
                                 z3="2.012215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.375629"
                                 y3="1.290919"
                                 z3="0.071982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.322942"
                                 y3="-1.093724"
                                 z3="0.136713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.035424"
                                 y3="2.347746"
                                 z3="0.942991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.186473"
                                 y3="-2.366998"
                                 z3="-0.459695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.916861"
                                 y3="1.60405"
                                 z3="-1.20444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.617512"
                                 y3="-0.675342"
                                 z3="0.550008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.246414"
                                 y3="3.696985"
                                 z3="0.574533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.302538"
                                 y3="-3.215102"
                                 z3="-0.638546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.126809"
                                 y3="2.937728"
                                 z3="-1.587091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.735589"
                                 y3="-1.508449"
                                 z3="0.387312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-1.796518"
                                 y3="3.991947"
                                 z3="-0.696114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.581831"
                                 y3="-2.787156"
                                 z3="-0.207436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-1.725952"
                                 y3="6.410264"
                                 z3="-0.297505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-5.657097"
                                 y3="-4.865643"
                                 z3="-0.94003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.971752"
                                 y3="0.403456"
                                 z3="-1.893004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.249126"
                                 y3="-1.232851"
                                 z3="-1.844259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.859617"
                                 y3="1.390221"
                                 z3="0.304225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.701821"
                                 y3="0.374461"
                                 z3="1.777721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.48794"
                                 y3="0.319799"
                                 z3="1.4419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.066694"
                                 y3="0.679483"
                                 z3="-0.262508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.461708"
                                 y3="-2.255525"
                                 z3="-1.361112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.559551"
                                 y3="-1.257276"
                                 z3="-2.841623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.375602"
                                 y3="-1.232992"
                                 z3="0.913796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="8.064161"
                                 y3="0.417108"
                                 z3="0.890618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="8.544351"
                                 y3="-0.864829"
                                 z3="-1.272107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="7.596666"
                                 y3="0.616354"
                                 z3="-1.557487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.542419"
                                 y3="-1.830855"
                                 z3="-0.564972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.845374"
                                 y3="-2.04022"
                                 z3="1.196055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.342238"
                                 y3="-0.305611"
                                 z3="2.63833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.598496"
                                 y3="2.121956"
                                 z3="1.921324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.207431"
                                 y3="-2.705649"
                                 z3="-0.81333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.164404"
                                 y3="0.794394"
                                 z3="-1.898375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.751451"
                                 y3="0.321002"
                                 z3="0.987382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-0.978506"
                                 y3="4.493176"
                                 z3="1.275338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.16287"
                                 y3="-4.191042"
                                 z3="-1.112547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-2.541199"
                                 y3="3.190817"
                                 z3="-2.567476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-5.734611"
                                 y3="-1.193233"
                                 z3="0.7028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-0.643116"
                                 y3="6.438712"
                                 z3="-0.067001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-2.007591"
                                 y3="7.30878"
                                 z3="-0.865617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-2.305017"
                                 y3="6.368259"
                                 z3="0.645741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-6.681088"
                                 y3="-5.266242"
                                 z3="-0.927016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-5.295419"
                                 y3="-4.79894"
                                 z3="-1.984445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-4.989094"
                                 y3="-5.528635"
                                 z3="-0.356676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a46" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a15 a45" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a30 a57" order="S"/>
                           <bond atomRefs2="a30 a55" order="S"/>
                           <bond atomRefs2="a30 a56" order="S"/>
                           <bond atomRefs2="a31 a60" order="S"/>
                           <bond atomRefs2="a31 a59" order="S"/>
                           <bond atomRefs2="a31 a58" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 29 N 3 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">394.2744999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H29N3O4/c1-30-20-10-6-18(7-11-20)24(19-8-12-21(31-2)13-9-19)22(28)27(23(29)25-24)17-16-26-14-4-3-5-15-26/h6-13,25H,3-5,14-17H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,31,14,12,13,20,22,21,23,24,26,25,27,9,10,11,15,18,19,28,29,16,17,8,7,5,6,1,2,3,4/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(18,19)(20,21)(30,31)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,22.3,23.3,28.1,29.1/rA:60O1O1OONNNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5;s5;s5;s9;s10;s12s13;s6s11;s1s6s8;s2s6s7;s8;s8;s18;s19;s18;s19;s20;s21;s22;s23;s3s24s26;s4s25s27;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s7;s20;s21;s22;s23;s24;s25;s26;s27;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">0.1543405 0.0770863 0.0579888</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= 337 338 338 339 340 MxSgAt= 60 MxSgA2= 60.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 29890 NPrTT= 152263 LenC2= 22764 LenP2D= 67366.</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= 368 RedAO= T EigKep= 4.99D-04 NBF= 368</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 368 1.00D-06 EigRej= -1.00D+00 NBFU= 368</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= 336 337 337 338 338 MxSgAt= 60 MxSgA2= 60.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1394.67899796159</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1394.55489659191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.124101369680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.05235393745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.497457345538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.09489478532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042540847871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.25973517539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.164840390070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.26874630139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009011126001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.27093689744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002190596046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.27109650440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000159606965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.27111649293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019988527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.27143260635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000316113419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.27146238116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029774809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.27145382905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008552107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.27146330735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009478300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.27146367697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000369616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.27146367917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.27146367955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.27146367963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.27146367963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-1395.27146368</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">1.390510887883e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.309688854257e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.495859419570e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      429358 IEndB=      429358 NGot=   402653184 MDV=   402376259</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402376259 LenY=   402240394</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-4.82506714e-01 3.61628012e-01 -4.47923527e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="60">8 8 8 8 7 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 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 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011953335 -0.003679853 -0.044791115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027587386 -0.010420460 0.041371009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008565881 0.014773650 -0.030648450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033211097 -0.000351535 0.012196685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002307950 -0.004219278 0.005332097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005706240 -0.002400972 -0.017482069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001118636 0.006240773 0.008459817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001014307 -0.000502078 0.012187942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013328755 -0.012945408 -0.000814994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010024507 -0.004463957 0.007780599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002243468 -0.001688780 0.006762191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003686384 0.000305227 -0.002313589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002725582 0.002088823 0.001235807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003692965 -0.001107575 -0.001674140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005738724 -0.004495978 0.003231630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016520048 0.002160045 0.008073527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039892496 0.014408133 0.007803907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003661000 -0.017012904 0.013639714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022430460 0.007538750 -0.013501662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000102083 0.001593205 0.002304806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001149220 -0.004704160 -0.000855925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003998054 0.000871190 -0.009712132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005685563 0.001448825 0.003259688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004130193 -0.006054032 0.017256982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016999941 -0.000819940 -0.006090595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002536217 -0.003904484 -0.015148591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010413000 0.008067173 0.010952316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003420774 -0.001081123 0.014151103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012015906 -0.004004678 -0.008160114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002767978 0.020052977 0.000489728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011183362 -0.015404585 -0.007160606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004203296 0.008501539 -0.011424674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008681381 -0.001575979 0.003372216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002809585 0.009988135 -0.011184630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004380681 0.002112099 0.005803782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001611116 0.001614187 0.005636677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006372506 0.006967747 -0.010839097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000375741 -0.003576279 0.005442696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001627758 -0.003885771 -0.006456830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000227145 -0.003520615 0.005501751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003784164 0.006859987 0.000889273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006986860 -0.002010026 -0.001553969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000832627 0.004889261 -0.006626865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001977964 -0.002157798 -0.006013044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002547277 -0.001702287 0.004031291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001557988 -0.003139523 0.002470633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003202508 -0.004640283 0.004258788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006832143 0.003783309 -0.002235371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000953024 -0.005024199 -0.001821956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000868585 0.006116927 0.002535245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000996336 0.006701374 0.000418531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003684166 -0.005108692 -0.002246950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001431840 0.003796572 -0.004427737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005758939 -0.001537902 0.001133996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005747060 -0.001495294 0.007075104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001557291 0.002413037 -0.005847069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001897984 -0.002602322 0.008731808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006066870 0.000167502 0.002401843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006311343 0.001102169 -0.006597455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008593119 -0.003323861 -0.000563556</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.044791115</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009640708</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">-1395.30485245820</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.30487066510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018206902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.30486949630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001168803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.30487082160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001325299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.30487085595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.30487085983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.30487086045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.30487086045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.30487086045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-1395.30487086</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">1.388490758999e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.220028140507e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.452425897704e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      429358 IEndB=      429358 NGot=   402653184 MDV=   402376259</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402376259 LenY=   402240394</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="368">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368</array>
                     <array dataType="xsd:string" dictRef="x:label" size="368">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-22T14:22:51.000+02:00</scalar>
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               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                        x3="-3.30253836"
                        y3="-3.21510218"
                        z3="-0.63854604"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.12680935"
                        y3="2.93772792"
                        z3="-1.58709093"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.73558869"
                        y3="-1.50844902"
                        z3="0.38731214"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-1.7965179"
                        y3="3.9919472"
                        z3="-0.6961137"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.58183121"
                        y3="-2.78715605"
                        z3="-0.20743563"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-1.72595221"
                        y3="6.41026359"
                        z3="-0.29750525"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-5.65709713"
                        y3="-4.86564332"
                        z3="-0.94003038"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.97175227"
                        y3="0.40345645"
                        z3="-1.8930045"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.24912558"
                        y3="-1.23285099"
                        z3="-1.84425885"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.85961655"
                        y3="1.39022127"
                        z3="0.304225"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.70182054"
                        y3="0.37446113"
                        z3="1.7777211"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.48794013"
                        y3="0.31979938"
                        z3="1.4419003"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.06669409"
                        y3="0.67948273"
                        z3="-0.26250845"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.46170754"
                        y3="-2.25552466"
                        z3="-1.36111212"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.55955078"
                        y3="-1.25727616"
                        z3="-2.84162342"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.37560188"
                        y3="-1.2329919"
                        z3="0.91379609"/>
                  <atom elementType="H"
                        id="a41"
                        x3="8.0641606"
                        y3="0.41710787"
                        z3="0.89061764"/>
                  <atom elementType="H"
                        id="a42"
                        x3="8.54435076"
                        y3="-0.86482909"
                        z3="-1.27210694"/>
                  <atom elementType="H"
                        id="a43"
                        x3="7.59666643"
                        y3="0.616354"
                        z3="-1.55748666"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.54241876"
                        y3="-1.83085508"
                        z3="-0.56497198"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.84537444"
                        y3="-2.0402198"
                        z3="1.1960547"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.34223806"
                        y3="-0.30561136"
                        z3="2.63832983"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.59849567"
                        y3="2.12195579"
                        z3="1.92132361"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.20743103"
                        y3="-2.70564873"
                        z3="-0.81332957"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.16440356"
                        y3="0.79439442"
                        z3="-1.89837456"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.75145054"
                        y3="0.32100243"
                        z3="0.98738223"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-0.978506"
                        y3="4.4931757"
                        z3="1.27533774"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.1628698"
                        y3="-4.19104163"
                        z3="-1.11254655"/>
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                        id="a53"
                        x3="-2.5411994"
                        y3="3.19081668"
                        z3="-2.56747643"/>
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                        id="a54"
                        x3="-5.73461061"
                        y3="-1.19323332"
                        z3="0.70279978"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-0.64311606"
                        y3="6.43871181"
                        z3="-0.06700135"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-2.00759056"
                        y3="7.3087799"
                        z3="-0.86561663"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-2.30501713"
                        y3="6.36825852"
                        z3="0.64574079"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-6.68108848"
                        y3="-5.26624236"
                        z3="-0.92701585"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-5.29541926"
                        y3="-4.79893973"
                        z3="-1.98444484"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-4.98909441"
                        y3="-5.52863473"
                        z3="-0.35667556"/>
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               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a46" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a30 a57" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
                  <bond atomRefs2="a31 a60" order="S"/>
                  <bond atomRefs2="a31 a59" order="S"/>
                  <bond atomRefs2="a31 a58" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">394.2744999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C24H29N3O4/c1-30-20-10-6-18(7-11-20)24(19-8-12-21(31-2)13-9-19)22(28)27(23(29)25-24)17-16-26-14-4-3-5-15-26/h6-13,25H,3-5,14-17H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,31,14,12,13,20,22,21,23,24,26,25,27,9,10,11,15,18,19,28,29,16,17,8,7,5,6,1,2,3,4/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(18,19)(20,21)(30,31)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,22.3,23.3,28.1,29.1/rA:60O1O1OONNNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5;s5;s5;s9;s10;s12s13;s6s11;s1s6s8;s2s6s7;s8;s8;s18;s19;s18;s19;s20;s21;s22;s23;s3s24s26;s4s25s27;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s7;s20;s21;s22;s23;s24;s25;s26;s27;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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000058521</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-May-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">174</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C24H29N3O4)]</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="0.36099"
                        y3="-0.72912"
                        z3="-1.53895"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.22724"
                        y3="-1.05398"
                        z3="3.07288"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.0547"
                        y3="5.28448"
                        z3="-1.17519"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.75856"
                        y3="-3.53866"
                        z3="-0.32602"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.85167"
                        y3="-0.5070"
                        z3="0.05673"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.13599"
                        y3="-0.93607"
                        z3="0.68453"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.69236"
                        y3="-0.34336"
                        z3="1.85504"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.11649"
                        y3="-0.18556"
                        z3="0.44127"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.05212"
                        y3="-0.60824"
                        z3="-1.41252"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.89812"
                        y3="0.33627"
                        z3="0.69021"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.47696"
                        y3="-0.10411"
                        z3="0.42116"/>
                  <atom elementType="C"
                        id="a12"
                        x3="6.42991"
                        y3="-1.21676"
                        z3="-1.74287"/>
                  <atom elementType="C"
                        id="a13"
                        x3="7.30408"
                        y3="-0.24112"
                        z3="0.42702"/>
                  <atom elementType="C"
                        id="a14"
                        x3="7.56163"
                        y3="-0.3900"
                        z3="-1.09007"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.52667"
                        y3="-1.32837"
                        z3="0.41707"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.1884"
                        y3="-0.64487"
                        z3="-0.29828"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.60635"
                        y3="-0.79813"
                        z3="2.01221"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.37563"
                        y3="1.29092"
                        z3="0.07198"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.32294"
                        y3="-1.09372"
                        z3="0.13671"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.03542"
                        y3="2.34775"
                        z3="0.94299"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.18647"
                        y3="-2.3670"
                        z3="-0.4597"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.91686"
                        y3="1.60405"
                        z3="-1.20444"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.61751"
                        y3="-0.67534"
                        z3="0.55001"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.24641"
                        y3="3.69699"
                        z3="0.57453"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.30254"
                        y3="-3.2151"
                        z3="-0.63855"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.12681"
                        y3="2.93773"
                        z3="-1.58709"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.73559"
                        y3="-1.50845"
                        z3="0.38731"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-1.79652"
                        y3="3.99195"
                        z3="-0.69611"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.58183"
                        y3="-2.78716"
                        z3="-0.20744"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-1.72595"
                        y3="6.41026"
                        z3="-0.29751"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-5.6571"
                        y3="-4.86564"
                        z3="-0.94003"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.97175"
                        y3="0.40346"
                        z3="-1.8930"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.24913"
                        y3="-1.23285"
                        z3="-1.84426"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.85962"
                        y3="1.39022"
                        z3="0.30423"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.70182"
                        y3="0.37446"
                        z3="1.77772"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.48794"
                        y3="0.3198"
                        z3="1.4419"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.06669"
                        y3="0.67948"
                        z3="-0.26251"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.46171"
                        y3="-2.25553"
                        z3="-1.36111"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.55955"
                        y3="-1.25728"
                        z3="-2.84162"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.3756"
                        y3="-1.23299"
                        z3="0.9138"/>
                  <atom elementType="H"
                        id="a41"
                        x3="8.06416"
                        y3="0.41711"
                        z3="0.89062"/>
                  <atom elementType="H"
                        id="a42"
                        x3="8.54435"
                        y3="-0.86483"
                        z3="-1.27211"/>
                  <atom elementType="H"
                        id="a43"
                        x3="7.59667"
                        y3="0.61635"
                        z3="-1.55749"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.54242"
                        y3="-1.83086"
                        z3="-0.56497"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.84537"
                        y3="-2.04022"
                        z3="1.19606"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.34224"
                        y3="-0.30561"
                        z3="2.63833"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.5985"
                        y3="2.12196"
                        z3="1.92132"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.20743"
                        y3="-2.70565"
                        z3="-0.81333"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.1644"
                        y3="0.79439"
                        z3="-1.89838"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.75145"
                        y3="0.3210"
                        z3="0.98738"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-0.97851"
                        y3="4.49318"
                        z3="1.27534"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.16287"
                        y3="-4.19104"
                        z3="-1.11255"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-2.5412"
                        y3="3.19082"
                        z3="-2.56748"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-5.73461"
                        y3="-1.19323"
                        z3="0.7028"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-0.64312"
                        y3="6.43871"
                        z3="-0.0670"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-2.00759"
                        y3="7.30878"
                        z3="-0.86562"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-2.30502"
                        y3="6.36826"
                        z3="0.64574"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-6.68109"
                        y3="-5.26624"
                        z3="-0.92702"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-5.29542"
                        y3="-4.79894"
                        z3="-1.98445"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-4.98909"
                        y3="-5.52864"
                        z3="-0.35668"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a46" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a30 a57" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
                  <bond atomRefs2="a31 a60" order="S"/>
                  <bond atomRefs2="a31 a59" order="S"/>
                  <bond atomRefs2="a31 a58" order="S"/>
               </bondArray>
               <formula concise="C 24 H 29 N 3 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">394.2744999999997</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/C24H29N3O4/c1-30-20-10-6-18(7-11-20)24(19-8-12-21(31-2)13-9-19)22(28)27(23(29)25-24)17-16-26-14-4-3-5-15-26/h6-13,25H,3-5,14-17H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,31,14,12,13,20,22,21,23,24,26,25,27,9,10,11,15,18,19,28,29,16,17,8,7,5,6,1,2,3,4/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(18,19)(20,21)(30,31)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,22.3,23.3,28.1,29.1/rA:60O1O1OONNNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5;s5;s5;s9;s10;s12s13;s6s11;s1s6s8;s2s6s7;s8;s8;s18;s19;s18;s19;s20;s21;s22;s23;s3s24s26;s4s25s27;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s7;s20;s21;s22;s23;s24;s25;s26;s27;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-15413.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=000058521-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000058521</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">16 16 16 16 14 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 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 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">0 0 0 0 2 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 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 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000162 0.000055 0.098789 0.022346</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.755725e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2983.8066445920</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">368</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">860</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">368</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">113</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">113</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C24H29N3O4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.193885"
                                 y3="-0.671964"
                                 z3="-1.51259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.044086"
                                 y3="-1.187207"
                                 z3="3.084859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.693425"
                                 y3="5.516031"
                                 z3="-0.985259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-6.140974"
                                 y3="-2.974338"
                                 z3="-0.336917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.692225"
                                 y3="-0.877739"
                                 z3="0.063576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.955474"
                                 y3="-1.001255"
                                 z3="0.700746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.811135"
                                 y3="-0.283324"
                                 z3="1.8957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.22474"
                                 y3="-0.05375"
                                 z3="0.488655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.878366"
                                 y3="-0.958493"
                                 z3="-1.408812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.809522"
                                 y3="-0.144019"
                                 z3="0.712238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.358552"
                                 y3="-0.367423"
                                 z3="0.44549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="6.197509"
                                 y3="-1.674738"
                                 z3="-1.761812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="7.159629"
                                 y3="-0.833384"
                                 z3="0.426995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="7.398398"
                                 y3="-0.965296"
                                 z3="-1.094727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.306297"
                                 y3="-1.504858"
                                 z3="0.415951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.033275"
                                 y3="-0.604718"
                                 z3="-0.269272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.44406"
                                 y3="-0.85202"
                                 z3="2.034341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.356904"
                                 y3="1.448457"
                                 z3="0.157853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.505958"
                                 y3="-0.846687"
                                 z3="0.168067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.924035"
                                 y3="2.449618"
                                 z3="1.053163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.481677"
                                 y3="-2.111419"
                                 z3="-0.460753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.873337"
                                 y3="1.839326"
                                 z3="-1.107356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.758295"
                                 y3="-0.329082"
                                 z3="0.598772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.019188"
                                 y3="3.820932"
                                 z3="0.719742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.667253"
                                 y3="-2.855512"
                                 z3="-0.654669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.96884"
                                 y3="3.195412"
                                 z3="-1.45536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.94453"
                                 y3="-1.058475"
                                 z3="0.421392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-1.546006"
                                 y3="4.194322"
                                 z3="-0.5401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.903487"
                                 y3="-2.330149"
                                 z3="-0.205999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-1.266007"
                                 y3="6.586685"
                                 z3="-0.081492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-6.156259"
                                 y3="-4.289106"
                                 z3="-0.984488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.883897"
                                 y3="0.068241"
                                 z3="-1.863387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.023124"
                                 y3="-1.500516"
                                 z3="-1.851656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.860712"
                                 y3="0.918804"
                                 z3="0.352961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.620824"
                                 y3="-0.116709"
                                 z3="1.801418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.409375"
                                 y3="0.027904"
                                 z3="1.476439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.015084"
                                 y3="0.465684"
                                 z3="-0.216107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.140931"
                                 y3="-2.721749"
                                 z3="-1.406351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.319557"
                                 y3="-1.698339"
                                 z3="-2.861931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.147016"
                                 y3="-1.839776"
                                 z3="0.888403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.975121"
                                 y3="-0.2550"
                                 z3="0.902762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="8.335944"
                                 y3="-1.518153"
                                 z3="-1.293958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="7.518483"
                                 y3="0.045861"
                                 z3="-1.536999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.275453"
                                 y3="-1.981727"
                                 z3="-0.578425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.565033"
                                 y3="-2.261052"
                                 z3="1.175129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.452766"
                                 y3="-0.209696"
                                 z3="2.683225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.504972"
                                 y3="2.162286"
                                 z3="2.023137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.536626"
                                 y3="-2.523976"
                                 z3="-0.828098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.192008"
                                 y3="1.071866"
                                 z3="-1.819971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.804442"
                                 y3="0.66366"
                                 z3="1.061667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-0.681365"
                                 y3="4.573054"
                                 z3="1.438777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.613761"
                                 y3="-3.827494"
                                 z3="-1.153699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-2.363103"
                                 y3="3.508045"
                                 z3="-2.426825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-5.911631"
                                 y3="-0.66657"
                                 z3="0.750125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-0.183995"
                                 y3="6.515976"
                                 z3="0.14373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-1.471042"
                                 y3="7.520246"
                                 z3="-0.625393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-1.843432"
                                 y3="6.570723"
                                 z3="0.863559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-7.210913"
                                 y3="-4.600297"
                                 z3="-0.975906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-5.793617"
                                 y3="-4.227268"
                                 z3="-2.028868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-5.545955"
                                 y3="-5.02173"
                                 z3="-0.421567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a46" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a15 a45" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a30 a57" order="S"/>
                           <bond atomRefs2="a30 a55" order="S"/>
                           <bond atomRefs2="a30 a56" order="S"/>
                           <bond atomRefs2="a31 a60" order="S"/>
                           <bond atomRefs2="a31 a59" order="S"/>
                           <bond atomRefs2="a31 a58" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 29 N 3 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">394.2744999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H29N3O4/c1-30-20-10-6-18(7-11-20)24(19-8-12-21(31-2)13-9-19)22(28)27(23(29)25-24)17-16-26-14-4-3-5-15-26/h6-13,25H,3-5,14-17H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,31,14,12,13,20,22,21,23,24,26,25,27,9,10,11,15,18,19,28,29,16,17,8,7,5,6,1,2,3,4/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(18,19)(20,21)(30,31)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,22.3,23.3,28.1,29.1/rA:60O1O1OONNNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5;s5;s5;s9;s10;s12s13;s6s11;s1s6s8;s2s6s7;s8;s8;s18;s19;s18;s19;s20;s21;s22;s23;s3s24s26;s4s25s27;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s7;s20;s21;s22;s23;s24;s25;s26;s27;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">0.1543405 0.0770863 0.0579888</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= 29890 NPrTT= 152263 LenC2= 22764 LenP2D= 67366.</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= 368 RedAO= T EigKep= 4.99D-04 NBF= 368</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 368 1.00D-06 EigRej= -1.00D+00 NBFU= 368</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= 337 337 338 338 338 MxSgAt= 60 MxSgA2= 60.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1394.73335139867</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1394.48106639507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.252285003597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.07508580244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.594019407367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.15855155339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.083465750952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.28565388561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.127102332217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.30191675976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016262874155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.30432940232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002412642555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.30450241258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000173010259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.30452818404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025771460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.30481631918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000288135139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.30483931366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022994480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.30482326686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000016046792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.30484151698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018250112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.30484229261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000775637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.30484230021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.30484230130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.30484230145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1395.30484230145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</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">-1395.30484230</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">1.388490838848e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.220028300268e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.452425974526e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      429970 IEndB=      429970 NGot=   402653184 MDV=   402375647</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402375647 LenY=   402239782</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    60.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     61 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652212 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 72.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 830000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">FMM levels: 10 Number of levels for PrismC: 9</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">183 vectors produced by pass 0 Test12= 2.88D-14 1.00D-09 XBig12= 5.13D+02 8.41D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 1 Test12= 2.88D-14 1.00D-09 XBig12= 1.92D+02 3.62D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 2 Test12= 2.88D-14 1.00D-09 XBig12= 7.57D-01 7.24D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 3 Test12= 2.88D-14 1.00D-09 XBig12= 4.57D-04 1.77D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">128 vectors produced by pass 4 Test12= 2.88D-14 1.00D-09 XBig12= 1.05D-07 2.26D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">24 vectors produced by pass 5 Test12= 2.88D-14 1.00D-09 XBig12= 1.49D-11 2.42D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.88D-14 1.00D-09 XBig12= 5.03D-15 3.38D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 878 with 183 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 298.76 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">331.926 15.344 327.611 21.237 11.787 236.756</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">500.813 4.607 549.949 57.603 25.904 495.135</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">PT10658.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-22T15:07:28.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="113">-18.79879 -18.79602 -18.75685 -18.74784 -14.05369 -14.03621 -13.98317 -10.03762 -10.01751 -9.98146 -9.97186 -9.96825 -9.95577 -9.95424 -9.93356 -9.92265 -9.91892 -9.91778 -9.91487 -9.91437 -9.91342 -9.91257 -9.91134 -9.91102 -9.91014 -9.90997 -9.90769 -9.90516 -9.88618 -9.88492 -9.88490 -0.98795 -0.97455 -0.97166 -0.96018 -0.89908 -0.84731 -0.83363 -0.78748 -0.77987 -0.72406 -0.71931 -0.69358 -0.68694 -0.68496 -0.67949 -0.67239 -0.66179 -0.63785 -0.61965 -0.60413 -0.58056 -0.56439 -0.55816 -0.55496 -0.54563 -0.53924 -0.52629 -0.51824 -0.48929 -0.48722 -0.48486 -0.46889 -0.46050 -0.45010 -0.44433 -0.43099 -0.42303 -0.41796 -0.41626 -0.41604 -0.41315 -0.41026 -0.40436 -0.40055 -0.39202 -0.38579 -0.38427 -0.38080 -0.37935 -0.37668 -0.37148 -0.36693 -0.36543 -0.35511 -0.35038 -0.34863 -0.34502 -0.34345 -0.33886 -0.33622 -0.33095 -0.32508 -0.31903 -0.31302 -0.30120 -0.29554 -0.28654 -0.28470 -0.28216 -0.27761 -0.27632 -0.26863 -0.26562 -0.24132 -0.23759 -0.23551 -0.23083 -0.22768 -0.21744 -0.19960 -0.19404 -0.15957</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="255">-0.06138 -0.04945 -0.03946 -0.03797 -0.02819 0.00990 0.03837 0.04085 0.05612 0.07490 0.07999 0.08290 0.08644 0.08790 0.09119 0.09410 0.09701 0.09754 0.10593 0.10799 0.11774 0.12154 0.12725 0.12991 0.13064 0.13756 0.14005 0.14293 0.14380 0.14681 0.15295 0.15366 0.15755 0.15955 0.16274 0.16394 0.16491 0.16775 0.17211 0.17375 0.17804 0.18199 0.18431 0.19077 0.19195 0.19586 0.20024 0.20210 0.20275 0.20724 0.20749 0.21162 0.21927 0.22020 0.22536 0.22611 0.22793 0.22974 0.23543 0.24071 0.24571 0.25177 0.25725 0.26510 0.26881 0.27557 0.27972 0.28631 0.28861 0.29038 0.29202 0.29398 0.29654 0.29848 0.30339 0.30686 0.31450 0.32071 0.32313 0.33189 0.33359 0.34031 0.34238 0.34649 0.34923 0.35273 0.35462 0.35909 0.36273 0.36614 0.36951 0.37185 0.37308 0.37958 0.38500 0.39049 0.39303 0.39850 0.39887 0.40568 0.41398 0.41680 0.42172 0.42568 0.43129 0.43350 0.43905 0.44057 0.44278 0.44578 0.45233 0.46707 0.46927 0.47563 0.47946 0.48029 0.48786 0.48930 0.49603 0.50243 0.50425 0.51498 0.52912 0.53334 0.54337 0.54731 0.56124 0.56430 0.57625 0.58269 0.58966 0.60540 0.61305 0.62062 0.63204 0.63319 0.64339 0.64449 0.66249 0.67072 0.67925 0.70975 0.71416 0.72438 0.73644 0.73997 0.75574 0.76289 0.77672 0.78447 0.79668 0.79944 0.81290 0.81518 0.82190 0.83031 0.84164 0.84875 0.85193 0.86243 0.87084 0.87675 0.88560 0.89634 0.90198 0.91490 0.92296 0.92460 0.94118 0.94752 0.95226 0.95763 0.96317 0.97947 0.98695 0.99573 0.99839 1.00814 1.01374 1.02251 1.02757 1.04230 1.04315 1.04556 1.05342 1.05841 1.06585 1.07546 1.08685 1.09676 1.10411 1.11066 1.11539 1.12614 1.13510 1.14328 1.14855 1.16660 1.17381 1.17559 1.18599 1.20074 1.20746 1.21391 1.23829 1.24900 1.27605 1.28414 1.30154 1.33561 1.38374 1.40099 1.42236 1.44412 1.47042 1.48075 1.49895 1.52252 1.54251 1.59700 1.68530 1.75823 1.78834 1.79738 22.27099 22.37007 22.39758 22.48223 22.49515 22.50782 22.50877 22.54416 22.55199 22.56785 22.57354 22.58172 22.59062 22.60512 22.63998 22.64836 22.66846 22.67620 22.67828 22.71888 22.72686 22.75136 22.78402 22.78973 31.48536 31.54556 31.55640 41.54551 41.55382 41.55668 41.57390</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="60">O O O O N 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 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 H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="60">-0.210080 -0.236712 -0.263353 -0.262247 -0.075518 -0.183297 -0.454255 -0.054435 -0.358829 -0.369873 -0.341051 -0.394118 -0.387311 -0.399141 -0.385009 0.095540 0.169388 0.427837 0.461233 -0.422803 -0.401304 -0.318761 -0.368653 -0.359171 -0.369214 -0.362574 -0.366083 0.315117 0.317074 -0.537793 -0.537825 0.176696 0.213366 0.167073 0.216584 0.231074 0.208070 0.204935 0.192245 0.204588 0.191482 0.213574 0.188778 0.243919 0.252000 0.333402 0.257103 0.249907 0.262567 0.254953 0.241008 0.242918 0.251535 0.252586 0.222098 0.246709 0.220545 0.247034 0.223524 0.222946</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 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.210080 -0.236712 -0.263353 -0.262247 -0.075518 -0.183297 -0.120853 -0.054435 0.031233 0.013784 0.098093 0.003062 0.008759 0.003211 0.110910 0.095540 0.169388 0.427837 0.461233 -0.165700 -0.151396 -0.056194 -0.113700 -0.118163 -0.126296 -0.111038 -0.113496 0.315117 0.317074 0.151560 0.155680</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">-4.60366135e-01 4.59943116e-01 -6.45153565e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.31926097e+02 1.53443974e+01 3.27611334e+02 2.12373987e+01 1.17870999e+01 2.36755849e+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">-11.9966 -6.6430 -0.0011 -0.0010 0.0005 2.7134 7.5973 11.2877 16.5789</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="174">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="174">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="174">-6.7459 10.1780 16.3537 22.3982 27.1259 43.1104 47.9839 58.9502 66.1374 83.5323 94.7131 102.7062 111.8564 137.6922 154.1781 167.0734 181.7104 191.4399 210.7092 222.0813 232.4935 234.2577 244.1696 260.5676 280.8475 296.3877 298.0614 319.6018 339.5807 353.2218 372.0743 382.1558 389.3881 402.8481 411.3299 416.7905 446.1495 450.4717 460.3833 476.4104 483.9204 518.8233 528.7831 549.5348 560.3012 586.3735 600.5829 626.5923 632.1885 666.1135 671.1401 704.7302 717.5124 734.4974 741.1060 757.9879 769.8732 774.0646 785.3071 802.8083 814.1067 816.0269 833.2458 837.0342 851.6424 855.2928 865.2348 904.4529 909.3926 943.2903 948.1734 957.0782 967.0646 969.1842 977.0916 986.9742 988.4991 993.1775 1002.9766 1005.3296 1040.1913 1049.3007 1051.9823 1071.5697 1088.1664 1106.5256 1110.9499 1113.5360 1118.4853 1118.7026 1122.8015 1143.6544 1152.0818 1156.5837 1157.5451 1160.1571 1172.7041 1185.8665 1188.3208 1209.0074 1217.7557 1231.5498 1236.8922 1240.8319 1257.7836 1265.7091 1285.4065 1295.2645 1301.0544 1309.3849 1316.2151 1326.9110 1331.3738 1340.6090 1342.1478 1346.0389 1351.7465 1366.4126 1370.6546 1375.8888 1377.7493 1393.4372 1416.4722 1421.3302 1435.0187 1437.3833 1446.7757 1450.3323 1457.8035 1462.9248 1466.0884 1466.8895 1467.8628 1471.9799 1472.6893 1474.5852 1483.1705 1496.9000 1501.6323 1580.2212 1583.1532 1620.4154 1622.7659 1644.2580 1708.2870 2821.9532 2831.8212 2880.2319 2959.4209 2962.0435 2966.7252 2985.1744 2985.9339 3026.3725 3031.6782 3033.5563 3038.1693 3039.9986 3045.6554 3047.0100 3050.7604 3055.0438 3106.3656 3126.1363 3127.9714 3128.6609 3139.7440 3146.8297 3147.7653 3163.8579 3166.5352 3169.7641 3171.8029 3600.5944</array>
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         </module>
      </module>
   </module>
</module>
