<?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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000298422</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="6.1930"
                        y3="1.61322"
                        z3="-1.03911"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.90609"
                        y3="-0.56169"
                        z3="1.17392"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.21148"
                        y3="1.55228"
                        z3="0.49595"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.86225"
                        y3="-1.00911"
                        z3="-0.12923"/>
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                        x3="6.40331"
                        y3="-0.78382"
                        z3="-0.70712"/>
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                        x3="5.70358"
                        y3="-1.72324"
                        z3="-1.71173"/>
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                        x3="6.22449"
                        y3="-1.32976"
                        z3="0.72489"/>
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                        x3="4.20575"
                        y3="-1.84174"
                        z3="-1.33703"/>
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                        id="a9"
                        x3="4.71231"
                        y3="-1.4484"
                        z3="1.0351"/>
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                        id="a10"
                        x3="5.66619"
                        y3="0.56183"
                        z3="-0.7646"/>
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                        id="a11"
                        x3="4.20571"
                        y3="0.3834"
                        z3="-0.43539"/>
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                        x3="3.35167"
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                        x3="1.91262"
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                        z3="-0.45926"/>
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                        x3="-1.74444"
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                        z3="-2.67957"/>
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                        x3="-5.97735"
                        y3="0.91285"
                        z3="1.78215"/>
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                        id="a31"
                        x3="-2.79736"
                        y3="-2.55546"
                        z3="-3.05498"/>
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                        id="a32"
                        x3="-7.04428"
                        y3="1.67321"
                        z3="1.29344"/>
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                        x3="7.47702"
                        y3="-0.65745"
                        z3="-0.95726"/>
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                        x3="6.19004"
                        y3="-2.71406"
                        z3="-1.70096"/>
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                        x3="5.81976"
                        y3="-1.33824"
                        z3="-2.74066"/>
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                        y3="-0.66514"
                        z3="1.45347"/>
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                        z3="0.81813"/>
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                        z3="-1.11765"/>
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                        z3="-2.17521"/>
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                        y3="-0.82694"
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                        x3="4.43722"
                        y3="-2.49251"
                        z3="1.28347"/>
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                        x3="3.78324"
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                        z3="-0.70288"/>
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                        z3="-0.85545"/>
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                        z3="-0.47311"/>
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                        id="a46"
                        x3="0.34489"
                        y3="-2.15589"
                        z3="0.61025"/>
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                        id="a47"
                        x3="-1.20942"
                        y3="-2.49474"
                        z3="1.47909"/>
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                        x3="-2.63107"
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                        z3="-0.78232"/>
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                        x3="-0.2453"
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                        z3="-1.1942"/>
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                        id="a51"
                        x3="-2.77929"
                        y3="-0.43748"
                        z3="-0.3680"/>
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                        id="a52"
                        x3="-5.29931"
                        y3="3.97997"
                        z3="-0.5093"/>
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                        id="a53"
                        x3="-3.82235"
                        y3="0.66436"
                        z3="1.83129"/>
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                        id="a54"
                        x3="-1.45183"
                        y3="-4.22198"
                        z3="-3.32517"/>
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                        id="a55"
                        x3="-3.98936"
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                        z3="-2.51523"/>
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                        id="a56"
                        x3="-7.62619"
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                        z3="0.09012"/>
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                        id="a57"
                        x3="-6.16857"
                        y3="0.05138"
                        z3="2.42043"/>
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                        id="a58"
                        x3="-3.32388"
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                        z3="-3.99126"/>
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                        id="a59"
                        x3="-8.06716"
                        y3="1.4063"
                        z3="1.55169"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a33" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a35" order="S"/>
                  <bond atomRefs2="a6 a34" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a8 a39" order="S"/>
                  <bond atomRefs2="a8 a38" order="S"/>
                  <bond atomRefs2="a9 a40" order="S"/>
                  <bond atomRefs2="a9 a41" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a26" 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 a30" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a55" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a57" order="S"/>
                  <bond atomRefs2="a31 a58" order="S"/>
                  <bond atomRefs2="a32 a59" order="S"/>
               </bondArray>
               <formula concise="C28H27NO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">398.3044999999997</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/C28H27NO3/c30-28-24-13-15-29(16-14-24)25(28)17-23-11-12-26(31-19-21-7-3-1-4-8-21)27(18-23)32-20-22-9-5-2-6-10-22/h1-12,17-18,24H,13-16,19-20H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,31,29,30,27,28,25,26,23,24,15,17,6,7,8,9,12,14,20,19,22,21,13,5,11,18,16,10,4,1,3,2/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,21.3,22.3,23.3,25.3,26.3,27.3,28.3,30.1/rA:59O1OONCCCCCC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s1s5;s4s10;s11;s12;s13;s13;s2s14;s15;s3s16s17;s2;s3;s19;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27s28;s29s30;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s14;s15;s17;s19;s19;s20;s20;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13525.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=000298422.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000298422</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
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                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 17 17 19 19 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">10 16 19 18 20 8 9 11 6 7 10 33 8 34 35 9 36 37 38 39 40 41 11 12 13 42 14 15 16 43 17 44 18 18 45 21 46 47 22 48 49 23 24 25 26 27 50 28 51 29 52 30 53 31 54 31 55 32 56 32 57 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="63">1.2076 1.3863 1.4533 1.3715 1.4632 1.5067 1.5071 1.4666 1.5432 1.5429 1.5354 1.1097 1.5485 1.1038 1.1047 1.5482 1.1047 1.1039 1.1078 1.1099 1.1098 1.1079 1.5077 1.3442 1.4632 1.1062 1.41 1.4057 1.389 1.0947 1.3996 1.0907 1.4257 1.3961 1.0856 1.5048 1.1044 1.1104 1.5044 1.1063 1.105 1.4026 1.4012 1.403 1.4013 1.3977 1.0874 1.3968 1.0972 1.3972 1.0877 1.3975 1.0942 1.3988 1.0882 1.3988 1.0888 1.3991 1.0887 1.3983 1.0891 1.0878 1.0882</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="110">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="110">16 18 8 8 9 6 6 6 7 7 10 5 5 5 8 8 34 5 5 5 9 9 36 4 4 4 6 6 38 4 4 4 7 7 40 1 1 5 4 4 10 11 11 13 12 12 14 13 13 16 13 13 17 2 2 14 15 15 18 3 3 16 2 2 2 21 21 46 3 3 3 22 22 48 19 19 23 20 20 25 21 21 27 21 21 28 22 22 29 22 22 30 23 23 31 24 24 31 25 25 32 26 26 32 27 27 28 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="110">2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="110">19 20 9 11 11 7 10 33 10 33 33 8 34 35 34 35 35 9 36 37 36 37 37 6 38 39 38 39 39 7 40 41 40 41 41 5 11 11 10 12 12 13 42 42 14 15 15 16 43 43 17 44 44 14 18 18 18 45 45 16 17 17 21 46 47 46 47 47 22 48 49 48 49 49 23 24 24 25 26 26 27 50 50 28 51 51 29 52 52 30 53 53 31 54 54 31 55 55 32 56 56 32 57 57 28 58 58 30 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="110">116.4279 117.4617 109.2476 107.6969 107.8157 109.6487 106.9457 111.1813 106.8104 111.2011 110.8718 109.1265 109.8919 110.2733 110.8069 110.7174 105.9952 109.0427 110.3033 109.9061 110.7427 110.8282 105.9918 111.8517 107.9924 107.8859 111.1029 111.0201 106.7755 111.9494 107.9201 107.9289 110.9548 111.0783 106.795 124.2026 125.117 110.6803 112.632 125.9025 121.4625 129.5403 116.2845 114.1728 122.8927 118.0488 119.0573 119.9853 120.153 119.8616 121.4735 119.9418 118.5838 123.8173 115.5195 120.4859 119.3113 119.3936 121.2922 113.5757 126.7563 119.6674 111.9419 109.9001 100.2982 112.8625 111.2863 109.8563 104.8074 108.4399 108.4535 111.5599 112.552 110.7358 119.4461 120.5822 119.9547 119.0537 120.8091 120.132 119.8388 120.3826 119.7786 119.959 119.3889 120.6487 119.7092 120.4846 119.8062 119.8143 119.5595 120.6246 120.1982 119.8479 119.9538 120.1487 119.7666 120.0847 120.2354 119.818 119.9466 120.1738 119.7611 120.0651 119.9002 120.0356 120.0642 119.9343 120.0076 120.0581</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="110">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="164">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="164">19 19 16 16 16 20 20 18 18 18 9 9 9 11 11 11 8 8 8 11 11 11 8 8 9 9 7 7 7 10 10 10 33 33 33 6 6 6 10 10 10 33 33 33 6 6 7 7 33 33 5 5 5 34 34 34 35 35 35 5 5 5 36 36 36 37 37 37 1 1 5 5 4 4 10 10 11 11 42 42 12 12 15 15 12 12 14 14 13 13 43 43 13 13 44 44 2 2 14 14 15 15 45 45 2 2 46 46 47 47 3 3 48 48 49 49 19 19 24 24 19 19 23 23 20 20 26 26 20 20 25 25 21 21 50 50 21 21 51 51 22 22 52 52 22 22 53 53 23 23 54 54 24 24 55 55 25 25 56 56 26 26 57 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="164">2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="164">16 16 19 19 19 18 18 20 20 20 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="164">14 18 21 46 47 16 17 22 48 49 6 38 39 6 38 39 7 40 41 7 40 41 10 12 10 12 8 34 35 8 34 35 8 34 35 9 36 37 9 36 37 9 36 37 1 11 1 11 1 11 4 38 39 4 38 39 4 38 39 4 40 41 4 40 41 4 40 41 4 12 4 12 13 42 13 42 14 15 14 15 16 43 16 43 17 44 17 44 2 18 2 18 18 45 18 45 3 17 3 17 3 16 3 16 23 24 23 24 23 24 25 26 25 26 25 26 27 50 27 50 28 51 28 51 29 52 29 52 30 53 30 53 31 54 31 54 31 55 31 55 32 56 32 56 32 57 32 57 28 58 28 58 27 58 27 58 30 59 30 59 29 59 29 59</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="164">-49.4429 135.3885 -76.1623 50.0864 165.7396 176.9853 -3.3028 -179.5678 -60.3054 60.0071 -58.4087 64.1457 179.2131 58.4365 -179.0091 -63.9417 57.9896 -179.6284 -64.5531 -58.7802 63.6017 178.677 -59.4116 119.9652 58.3631 -122.26 57.8167 -63.8726 179.637 -57.639 -179.3284 64.1812 -178.804 59.5066 -56.9838 -58.2235 179.9601 63.4477 57.3184 -64.498 178.9895 178.409 56.5926 -59.9199 -121.7232 58.1652 120.9375 -59.1741 -0.3622 179.5261 0.6105 -120.1525 121.1801 121.7442 0.9811 -117.6862 -120.9408 118.2962 -0.3712 0.1661 -120.4686 120.898 121.716 1.0814 -117.5521 -120.944 118.4213 -0.2121 -179.3603 1.2315 0.7526 -178.6556 -0.5428 -179.9463 178.7829 -0.6206 9.7565 -170.6555 -170.8297 8.7583 -179.9209 0.2086 0.4951 -179.3754 179.6069 -0.0481 -0.7888 179.5562 -174.2701 0.6699 5.6008 -179.4593 -0.1067 -179.4904 179.5529 0.1691 -6.4929 173.7727 178.1647 -1.5698 -178.4235 1.2727 0.9482 -179.3556 160.4217 -21.0783 35.8032 -145.6967 -88.2448 90.2553 -159.5755 21.2511 83.2799 -95.8936 -41.9108 138.9158 178.3432 -1.7032 -0.1664 179.7872 -178.4989 2.1655 -0.0065 -179.342 -178.9772 1.0003 0.2019 -179.8205 179.2652 -1.1869 0.1006 179.6486 0.1616 -179.9207 -179.7923 0.1254 0.185 -179.9132 179.5121 -0.5861 -0.2987 179.8169 179.7236 -0.1608 -0.308 179.7512 -179.8511 0.2082 0.0163 179.959 -179.9013 0.0414 -0.1901 179.8672 179.9083 -0.0343 0.0928 -179.8664 179.977 0.0178 0.2122 -179.8286 -179.8472 0.112</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="164">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">347</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">354</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 30381 NPrTT= 155599 LenC2= 23759 LenP2D= 70780.</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= 374 RedAO= T EigKep= 3.66D-04 NBF= 374</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 374 1.00D-06 EigRej= -1.00D+00 NBFU= 374</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 18 out of a maximum of 347</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="171">0.00092 0.00161 0.00285 0.00476 0.00556 0.00847 0.01009 0.01295 0.01341 0.01515 0.01525 0.01773 0.01887 0.01970 0.02013 0.02025 0.02043 0.02056 0.02079 0.02085 0.02088 0.02096 0.02101 0.02104 0.02104 0.02107 0.02109 0.02110 0.02111 0.02115 0.02116 0.02117 0.02119 0.02123 0.02128 0.02151 0.02222 0.02265 0.02323 0.02652 0.03362 0.03474 0.03501 0.03765 0.03808 0.04316 0.04944 0.04964 0.05078 0.05210 0.05545 0.06325 0.06576 0.07045 0.07299 0.07531 0.07578 0.07630 0.07748 0.08023 0.08724 0.09063 0.09253 0.09308 0.09488 0.11313 0.11844 0.12077 0.13302 0.14100 0.14302 0.15659 0.15952 0.15989 0.15999 0.16000 0.16000 0.16000 0.16001 0.16001 0.16007 0.16012 0.16038 0.16071 0.16156 0.17292 0.19588 0.21662 0.21998 0.22000 0.22004 0.22407 0.22498 0.22646 0.23134 0.23507 0.23564 0.23629 0.24380 0.24637 0.24780 0.24835 0.24994 0.25057 0.25093 0.25333 0.25584 0.26774 0.27036 0.27379 0.27920 0.29887 0.30429 0.30739 0.31839 0.32562 0.32605 0.32637 0.32645 0.32750 0.32824 0.32861 0.32994 0.33012 0.33116 0.33148 0.33166 0.33258 0.33263 0.33335 0.33902 0.34063 0.34181 0.34387 0.34736 0.34858 0.34930 0.34957 0.34985 0.35025 0.35039 0.35077 0.35100 0.35316 0.35393 0.36390 0.37116 0.38331 0.40099 0.40849 0.41648 0.41743 0.41955 0.42132 0.43729 0.44626 0.45366 0.45385 0.45416 0.45603 0.45723 0.45850 0.45941 0.46076 0.46316 0.47394 0.50094 0.50397 0.56412 0.64324 0.90183</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.59540083D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00083702 0.00000037</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000019 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="337">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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="337">2.39778 2.65059 2.79224 2.63195 2.77467 2.84714 2.84716 2.77987 2.94847 2.94752 2.89939 2.08311 2.96939 2.09177 2.08759 2.97114 2.08744 2.09151 2.08921 2.08378 2.08449 2.08924 2.82135 2.59855 2.75597 2.08092 2.70374 2.68678 2.64923 2.06684 2.66178 2.07114 2.71299 2.67225 2.06631 2.87592 2.09355 2.08704 2.87093 2.09981 2.09791 2.67461 2.67929 2.67892 2.67390 2.67191 2.07413 2.66767 2.07066 2.66801 2.07495 2.67244 2.06640 2.67102 2.07127 2.67483 2.07079 2.67358 2.07074 2.67084 2.07106 2.07077 2.07068 2.06089 2.06006 1.89923 1.90045 1.89753 1.89546 1.88323 1.94379 1.88505 1.94378 1.91061 1.89008 1.90143 1.92023 1.94081 1.93759 1.87358 1.88894 1.92117 1.90135 1.93789 1.94037 1.87404 1.94145 1.87408 1.88102 1.94078 1.94683 1.87636 1.94211 1.88103 1.87504 1.94169 1.94089 1.88007 2.16340 2.19206 1.92773 1.97425 2.19119 2.11769 2.28563 1.97638 2.02113 2.14824 2.06536 2.06958 2.10808 2.03550 2.13959 2.11178 2.08462 2.08679 2.18494 2.00382 2.09417 2.09766 2.08422 2.10130 2.01714 2.18096 2.08507 1.97373 1.93063 1.78537 1.94373 1.93329 1.88955 1.89274 1.90536 1.91527 1.93108 1.93145 1.88786 2.10237 2.09863 2.08143 2.07471 2.12348 2.08486 2.10322 2.08782 2.09212 2.09954 2.07904 2.10448 2.10204 2.09437 2.08678 2.09455 2.07590 2.11271 2.09488 2.09314 2.09513 2.09855 2.09096 2.09367 2.09541 2.09138 2.09639 2.10268 2.08711 2.09339 2.08867 2.09730 2.09720 2.08682 2.09702 2.09935 -0.10744 3.05865 -1.32111 0.87275 2.88214 3.10929 -0.03728 -3.10502 -0.99973 1.06649 -1.05419 1.07298 3.08975 1.01153 3.13871 -1.12771 1.05258 -3.09734 -1.07576 -1.01499 1.11828 3.13986 -1.03117 2.12150 1.03562 -2.09489 1.03841 -1.07476 -3.12423 -1.00078 -3.11395 1.11977 -3.09810 1.07192 -0.97755 -1.03962 3.12280 1.07227 0.99841 -1.12236 3.11030 3.09688 0.97611 -1.07441 -2.11807 1.02446 2.11918 -1.02149 0.00001 -3.14065 0.00492 -2.08302 2.10573 2.09353 0.00559 -2.08884 -2.10490 2.09035 -0.00408 -0.00173 -2.09952 2.08792 2.10869 0.01091 -2.08483 -2.08925 2.09615 0.00041 3.13989 -0.01226 -0.00265 3.12838 0.00098 3.13187 -3.12867 0.00222 -0.03423 3.10162 3.11829 -0.02905 3.12725 -0.02005 -0.00858 3.12730 -3.13278 0.00942 0.00333 -3.13765 -3.10642 0.00950 0.04124 -3.12603 0.00091 -3.13856 -3.14129 0.00243 -0.03290 3.11338 3.13180 -0.00510 -3.13652 -0.00010 0.00293 3.13936 2.50532 -0.67842 0.31851 -2.86524 -1.78548 1.31397 -2.98042 0.17884 1.21350 -1.91042 -0.87877 2.28049 3.08760 -0.06227 -0.01226 3.12106 -3.09596 0.06233 0.00398 -3.12091 -3.11842 0.02424 0.00590 -3.13463 3.12107 -0.02855 -0.00275 3.13082 0.00981 -3.14027 -3.12349 0.00961 0.00675 -3.13588 3.13139 -0.01123 -0.00428 3.14138 3.13625 -0.00127 -0.00201 3.13931 -3.13541 0.00591 0.00101 3.13621 -3.13209 0.00312 -0.00925 3.13873 3.13338 -0.00182 -0.00051 -3.13936 3.13701 -0.00184 0.00365 -3.14069 -3.13767 0.00118</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">0.000041 0.000005 0.004428 0.000837</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">-3.000157e-08</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 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 17 17 19 19 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">10 16 19 18 20 8 9 11 6 7 10 33 8 34 35 9 36 37 38 39 40 41 11 12 13 42 14 15 16 43 17 44 18 18 45 21 46 47 22 48 49 23 24 25 26 27 50 28 51 29 52 30 53 31 54 31 55 32 56 32 57 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="63">1.2688 1.4026 1.4776 1.3928 1.4683 1.5066 1.5067 1.471 1.5603 1.5598 1.5343 1.1023 1.5713 1.1069 1.1047 1.5723 1.1046 1.1068 1.1056 1.1027 1.1031 1.1056 1.493 1.3751 1.4584 1.1012 1.4308 1.4218 1.4019 1.0937 1.4086 1.096 1.4357 1.4141 1.0934 1.5219 1.1079 1.1044 1.5192 1.1112 1.1102 1.4153 1.4178 1.4176 1.415 1.4139 1.0976 1.4117 1.0957 1.4119 1.098 1.4142 1.0935 1.4134 1.0961 1.4155 1.0958 1.4148 1.0958 1.4133 1.096 1.0958 1.0958</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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="110">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="110">16 18 8 8 9 6 6 6 7 7 10 5 5 5 8 8 34 5 5 5 9 9 36 4 4 4 6 6 38 4 4 4 7 7 40 1 1 5 4 4 10 11 11 13 12 12 14 13 13 16 13 13 17 2 2 14 15 15 18 3 3 16 2 2 2 21 21 46 3 3 3 22 22 48 19 19 23 20 20 25 21 21 27 21 21 28 22 22 29 22 22 30 23 23 31 24 24 31 25 25 32 26 26 32 27 27 28 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="110">2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="110">19 20 9 11 11 7 10 33 10 33 33 8 34 35 34 35 35 9 36 37 36 37 37 6 38 39 38 39 39 7 40 41 40 41 41 5 11 11 10 12 12 13 42 42 14 15 15 16 43 43 17 44 44 14 18 18 18 45 45 16 17 17 21 46 47 46 47 47 22 48 49 48 49 49 23 24 24 25 26 26 27 50 50 28 51 51 29 52 52 30 53 53 31 54 54 31 55 55 32 56 56 32 57 57 28 58 58 30 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="110">118.08 118.0325 108.8179 108.8879 108.7207 108.6019 107.9013 111.3709 108.0052 111.3702 109.4698 108.2939 108.9441 110.0211 111.2003 111.016 107.3481 108.2285 110.0751 108.9393 111.0327 111.1748 107.3748 111.2371 107.3768 107.7745 111.1987 111.5452 107.5073 111.2745 107.7752 107.432 111.2505 111.2048 107.7201 123.9535 125.5957 110.4508 113.1162 125.5462 121.3345 130.9571 113.2384 115.802 123.0849 118.3362 118.5781 120.784 116.6257 122.5895 120.9959 119.4401 119.564 125.1877 114.8106 119.987 120.1871 119.417 120.3959 115.5738 124.9597 119.4659 113.0865 110.6167 102.2941 111.3673 110.7694 108.2632 108.446 109.1693 109.7371 110.6428 110.664 108.1664 120.457 120.2426 119.2569 118.8721 121.6663 119.4539 120.5055 119.6232 119.8695 120.2949 119.1202 120.5779 120.4379 119.9986 119.5636 120.0088 118.9404 121.0492 120.028 119.9283 120.042 120.2381 119.8034 119.9585 120.0579 119.8274 120.1143 120.4748 119.5825 119.9427 119.6718 120.1665 120.1607 119.5658 120.1504 120.2836</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="110">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="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">19 19 16 16 16 20 20 18 18 18 9 9 9 11 11 11 8 8 8 11 11 11 8 8 9 9 7 7 7 10 10 10 33 33 33 6 6 6 10 10 10 33 33 33 6 6 7 7 33 33 5 5 5 34 34 34 35 35 35 5 5 5 36 36 36 37 37 37 1 1 5 5 4 4 10 10 11 11 42 42 12 12 15 15 12 12 14 14 13 13 43 43 13 13 44 44 2 2 14 14 15 15 45 45 2 2 46 46 47 47 3 3 48 48 49 49 19 19 24 24 19 19 23 23 20 20 26 26 20 20 25 25 21 21 50 50 21 21 51 51 22 22 52 52 22 22 53 53 23 23 54 54 24 24 55 55 25 25 56 56 26 26 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="163">2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="163">16 16 19 19 19 18 18 20 20 20 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32</array>
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                               delimiter="|"
                               dictRef="g:deriv"
                               size="163">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="6.192997"
                                 y3="1.613215"
                                 z3="-1.03911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.906093"
                                 y3="-0.561687"
                                 z3="1.173916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.211475"
                                 y3="1.552279"
                                 z3="0.49595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.862252"
                                 y3="-1.009111"
                                 z3="-0.129226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="6.403314"
                                 y3="-0.783824"
                                 z3="-0.707117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="5.703582"
                                 y3="-1.723242"
                                 z3="-1.711726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="6.224491"
                                 y3="-1.329755"
                                 z3="0.724887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.20575"
                                 y3="-1.841738"
                                 z3="-1.337031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.712313"
                                 y3="-1.448398"
                                 z3="1.035096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.666187"
                                 y3="0.56183"
                                 z3="-0.7646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.205713"
                                 y3="0.383401"
                                 z3="-0.435388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.351666"
                                 y3="1.421295"
                                 z3="-0.448585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.912619"
                                 y3="1.446849"
                                 z3="-0.185304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.209675"
                                 y3="0.340984"
                                 z3="0.335361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.211509"
                                 y3="2.634034"
                                 z3="-0.459256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.157994"
                                 y3="0.431271"
                                 z3="0.560657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.167457"
                                 y3="2.735067"
                                 z3="-0.24197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.863513"
                                 y3="1.632055"
                                 z3="0.255865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.730709"
                                 y3="-1.911403"
                                 z3="0.664547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.008547"
                                 y3="2.759478"
                                 z3="0.276424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.443431"
                                 y3="-2.115236"
                                 z3="-0.644978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.415532"
                                 y3="2.360708"
                                 z3="0.629497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.065037"
                                 y3="-3.178481"
                                 z3="-1.477735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.498119"
                                 y3="-1.272963"
                                 z3="-1.021251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.484361"
                                 y3="3.122803"
                                 z3="0.134192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.66261"
                                 y3="1.255579"
                                 z3="1.454948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-1.744442"
                                 y3="-3.396314"
                                 z3="-2.679572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.171205"
                                 y3="-1.493213"
                                 z3="-2.22525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.795635"
                                 y3="2.777494"
                                 z3="0.471041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.977352"
                                 y3="0.912853"
                                 z3="1.782154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-2.797359"
                                 y3="-2.555455"
                                 z3="-3.054978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-7.044278"
                                 y3="1.673212"
                                 z3="1.293438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.477022"
                                 y3="-0.657452"
                                 z3="-0.957255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.190039"
                                 y3="-2.714056"
                                 z3="-1.700958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.819763"
                                 y3="-1.338241"
                                 z3="-2.740661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.722405"
                                 y3="-0.66514"
                                 z3="1.453472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.72243"
                                 y3="-2.310534"
                                 z3="0.818127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.931391"
                                 y3="-2.892368"
                                 z3="-1.117646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.55821"
                                 y3="-1.509875"
                                 z3="-2.175208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.437177"
                                 y3="-0.826939"
                                 z3="1.912427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.437223"
                                 y3="-2.492509"
                                 z3="1.283465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.783244"
                                 y3="2.40763"
                                 z3="-0.702875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.739668"
                                 y3="-0.588999"
                                 z3="0.56483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.742241"
                                 y3="3.500644"
                                 z3="-0.855454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.676496"
                                 y3="3.665635"
                                 z3="-0.473108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.344892"
                                 y3="-2.15589"
                                 z3="0.610245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.209422"
                                 y3="-2.494739"
                                 z3="1.479091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.631066"
                                 y3="3.554725"
                                 z3="0.946559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.905892"
                                 y3="3.058655"
                                 z3="-0.782322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.245295"
                                 y3="-3.834326"
                                 z3="-1.194199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.779293"
                                 y3="-0.437484"
                                 z3="-0.367996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.299312"
                                 y3="3.979966"
                                 z3="-0.509299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-3.822348"
                                 y3="0.664356"
                                 z3="1.83129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-1.451829"
                                 y3="-4.221979"
                                 z3="-3.325167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-3.989359"
                                 y3="-0.835948"
                                 z3="-2.515231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-7.626193"
                                 y3="3.369412"
                                 z3="0.090119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-6.168575"
                                 y3="0.051383"
                                 z3="2.420432">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-3.323883"
                                 y3="-2.727016"
                                 z3="-3.991263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-8.067159"
                                 y3="1.406301"
                                 z3="1.551688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a33" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a35" order="S"/>
                           <bond atomRefs2="a6 a34" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a8 a39" order="S"/>
                           <bond atomRefs2="a8 a38" order="S"/>
                           <bond atomRefs2="a9 a40" order="S"/>
                           <bond atomRefs2="a9 a41" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a20 a49" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a26" 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 a30" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a55" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a56" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a57" order="S"/>
                           <bond atomRefs2="a31 a58" order="S"/>
                           <bond atomRefs2="a32 a59" order="S"/>
                        </bondArray>
                        <formula concise="C28H27NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">398.3044999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C28H27NO3/c30-28-24-13-15-29(16-14-24)25(28)17-23-11-12-26(31-19-21-7-3-1-4-8-21)27(18-23)32-20-22-9-5-2-6-10-22/h1-12,17-18,24H,13-16,19-20H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,31,29,30,27,28,25,26,23,24,15,17,6,7,8,9,12,14,20,19,22,21,13,5,11,18,16,10,4,1,3,2/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,21.3,22.3,23.3,25.3,26.3,27.3,28.3,30.1/rA:59O1OONCCCCCC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s1s5;s4s10;s11;s12;s13;s13;s2s14;s15;s3s16s17;s2;s3;s19;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27s28;s29s30;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s14;s15;s17;s19;s19;s20;s20;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2576347 0.0659397 0.0574509</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="108">-9.96734 -9.96556 -9.95676 -9.95173 -9.92499 -9.92425 -9.92315 -9.91720 -9.91354 -9.91147 -9.90912 -9.90707 -9.90671 -9.90650 -9.90644 -9.90549 -9.90332 -9.90275 -9.89982 -9.89976 -9.89949 -9.89946 -9.89902 -9.89740 -9.89645 -9.89621 -9.88933 -0.99657 -0.96860 -0.96839 -0.86426 -0.79357 -0.78534 -0.77945 -0.73627 -0.72385 -0.70778 -0.70539 -0.68861 -0.68089 -0.67915 -0.67293 -0.67016 -0.63709 -0.62420 -0.60692 -0.56710 -0.56567 -0.55793 -0.54861 -0.54492 -0.53453 -0.52794 -0.51957 -0.50999 -0.48912 -0.47507 -0.46932 -0.46289 -0.45879 -0.44441 -0.43904 -0.43362 -0.43108 -0.41425 -0.41163 -0.41033 -0.40344 -0.40026 -0.39524 -0.39254 -0.38845 -0.38468 -0.37715 -0.37543 -0.37221 -0.36822 -0.36136 -0.35816 -0.35492 -0.35318 -0.35274 -0.34383 -0.33335 -0.32903 -0.32611 -0.32077 -0.31836 -0.31587 -0.31404 -0.30696 -0.30561 -0.30210 -0.29630 -0.28731 -0.28420 -0.28200 -0.27611 -0.25423 -0.24473 -0.22981 -0.22420 -0.22323 -0.21718 -0.21072 -0.20658 -0.18373 -0.16557</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="261">-0.08782 -0.04039 -0.03789 -0.03439 -0.03224 -0.02712 -0.01291 0.04206 0.04608 0.05766 0.07150 0.07888 0.08543 0.09054 0.09126 0.09676 0.10131 0.10262 0.10628 0.11028 0.11291 0.11762 0.12155 0.12279 0.12985 0.13336 0.13578 0.13798 0.14160 0.14331 0.14502 0.14934 0.15702 0.16048 0.16168 0.16213 0.16671 0.17292 0.17695 0.18016 0.18102 0.18694 0.19017 0.19390 0.20262 0.20513 0.21145 0.21385 0.21788 0.22502 0.22782 0.23209 0.23510 0.23866 0.24219 0.24573 0.24707 0.24910 0.25901 0.26162 0.26511 0.26752 0.27146 0.27334 0.27655 0.27856 0.28390 0.28688 0.28840 0.29674 0.30026 0.30187 0.30667 0.31394 0.31828 0.32077 0.32291 0.32706 0.33201 0.33364 0.33792 0.33963 0.34164 0.34779 0.34930 0.35333 0.35825 0.35921 0.36359 0.36761 0.37094 0.37366 0.37548 0.37770 0.38537 0.38861 0.39272 0.39813 0.39839 0.40125 0.40583 0.40998 0.41162 0.41371 0.41850 0.42099 0.42454 0.42931 0.43250 0.43555 0.43926 0.44166 0.44393 0.44668 0.44945 0.45640 0.46404 0.46539 0.46981 0.47233 0.47743 0.48429 0.49284 0.49852 0.50187 0.51174 0.51201 0.51616 0.53195 0.53386 0.54774 0.55491 0.56322 0.56870 0.57733 0.57913 0.60347 0.60643 0.61984 0.62090 0.62659 0.63286 0.63622 0.64539 0.65259 0.65775 0.65934 0.66802 0.67194 0.67728 0.68279 0.69637 0.69853 0.72100 0.72987 0.74180 0.74897 0.77295 0.78500 0.79722 0.81932 0.81979 0.83694 0.85903 0.86027 0.87091 0.88052 0.88339 0.89674 0.90967 0.91378 0.91767 0.91959 0.92757 0.93079 0.94145 0.96023 0.96320 0.97492 0.97685 0.98337 0.98927 0.99368 1.00498 1.01015 1.01994 1.03362 1.04255 1.05037 1.05246 1.06165 1.06769 1.07859 1.08643 1.09939 1.10354 1.11153 1.13769 1.14830 1.15079 1.15715 1.16550 1.17014 1.17456 1.18906 1.18991 1.20322 1.21925 1.24089 1.24952 1.26342 1.28310 1.28724 1.30991 1.33800 1.35083 1.36638 1.38062 1.39920 1.44336 1.45805 1.47054 1.50198 1.51320 1.54946 1.69667 1.73605 1.81684 1.84862 22.29777 22.32449 22.33417 22.46234 22.52341 22.53458 22.54165 22.55884 22.56661 22.57281 22.57732 22.58757 22.60319 22.61480 22.63019 22.64399 22.66245 22.66923 22.67248 22.68103 22.68852 22.69300 22.70469 22.75984 22.79592 22.81212 22.81571 22.83034 31.61119 41.56082 41.57602 41.58775</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="374">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374</array>
                     <array dataType="xsd:string"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">59  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.8340 -1.8139 -0.3217</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5995</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-186.3607 -169.0530 -185.7933</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-29.5021 8.1703 -1.3493</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.9584 11.3494 -5.3910 -29.5021 8.1703 -1.3493</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-203.2430 -44.4294 111.9353 -30.7387 -119.2686 81.3644 -10.0433 -54.4216 18.4104 37.1151</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-18464.9602 -4196.2010 -1853.8970 185.0841 834.6309 1080.9411 -633.7024 713.6897 -559.5126 -3879.1181 -3398.0851 -1021.7156 -192.7299 311.9700 503.4675</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="5.864115"
                                 y3="1.558157"
                                 z3="-1.295821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.438791"
                                 y3="-0.578061"
                                 z3="0.702783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.546472"
                                 y3="1.801686"
                                 z3="0.633273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.481541"
                                 y3="-1.086187"
                                 z3="-0.342719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="6.014989"
                                 y3="-0.887526"
                                 z3="-0.929028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="5.309848"
                                 y3="-1.853615"
                                 z3="-1.930961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.846058"
                                 y3="-1.456575"
                                 z3="0.513363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.79086"
                                 y3="-1.947185"
                                 z3="-1.539787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.308316"
                                 y3="-1.560824"
                                 z3="0.823971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.294607"
                                 y3="0.465652"
                                 z3="-0.992392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.850766"
                                 y3="0.304595"
                                 z3="-0.648285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.997531"
                                 y3="1.382617"
                                 z3="-0.621211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.576545"
                                 y3="1.469388"
                                 z3="-0.304673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.777531"
                                 y3="0.32775"
                                 z3="0.019827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.960313"
                                 y3="2.75066"
                                 z3="-0.313031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.581586"
                                 y3="0.468859"
                                 z3="0.333279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.406061"
                                 y3="2.900425"
                                 z3="-0.005432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.189857"
                                 y3="1.769213"
                                 z3="0.319665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.917922"
                                 y3="-1.959274"
                                 z3="0.637865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.21377"
                                 y3="3.108888"
                                 z3="0.67593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.831931"
                                 y3="-2.498475"
                                 z3="-0.782685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.66109"
                                 y3="2.896617"
                                 z3="1.086145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.236353"
                                 y3="-3.34426"
                                 z3="-1.165577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.850131"
                                 y3="-2.199343"
                                 z3="-1.7229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.56221"
                                 y3="3.988095"
                                 z3="1.006693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.122349"
                                 y3="1.646843"
                                 z3="1.563041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.282691"
                                 y3="-3.898256"
                                 z3="-2.465615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-1.799888"
                                 y3="-2.743795"
                                 z3="-3.024386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.907783"
                                 y3="3.835229"
                                 z3="1.405931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-6.471519"
                                 y3="1.495038"
                                 z3="1.958819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-0.736326"
                                 y3="-3.599606"
                                 z3="-3.398481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-7.367373"
                                 y3="2.585666"
                                 z3="1.884499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.078433"
                                 y3="-0.749951"
                                 z3="-1.184571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.798603"
                                 y3="-2.845384"
                                 z3="-1.878257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.430716"
                                 y3="-1.481307"
                                 z3="-2.963988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.354056"
                                 y3="-0.79986"
                                 z3="1.241961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.332992"
                                 y3="-2.449018"
                                 z3="0.567307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.507436"
                                 y3="-2.984383"
                                 z3="-1.282581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.13884"
                                 y3="-1.620536"
                                 z3="-2.366883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.035253"
                                 y3="-0.949912"
                                 z3="1.700881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.013087"
                                 y3="-2.604917"
                                 z3="1.036135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.490829"
                                 y3="2.33365"
                                 z3="-0.875725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.280536"
                                 y3="-0.643306"
                                 z3="0.003247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.558295"
                                 y3="3.634405"
                                 z3="-0.563286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.854219"
                                 y3="3.897664"
                                 z3="-0.022428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.057795"
                                 y3="-2.03305"
                                 z3="1.157366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.666056"
                                 y3="-2.520579"
                                 z3="1.225201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.69097"
                                 y3="3.761723"
                                 z3="1.4075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.156226"
                                 y3="3.591937"
                                 z3="-0.321981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.037904"
                                 y3="-3.564219"
                                 z3="-0.448767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.665755"
                                 y3="-1.528652"
                                 z3="-1.43035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.215443"
                                 y3="4.96012"
                                 z3="0.631785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.422641"
                                 y3="0.807908"
                                 z3="1.611231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="1.113794"
                                 y3="-4.553077"
                                 z3="-2.751694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-2.588298"
                                 y3="-2.502945"
                                 z3="-3.746337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-7.595695"
                                 y3="4.685671"
                                 z3="1.340495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-6.821861"
                                 y3="0.523328"
                                 z3="2.325107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-0.70001"
                                 y3="-4.023673"
                                 z3="-4.40825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-8.411896"
                                 y3="2.464766"
                                 z3="2.192781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a33" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a34" order="S"/>
                           <bond atomRefs2="a6 a35" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a8 a38" order="S"/>
                           <bond atomRefs2="a8 a39" order="S"/>
                           <bond atomRefs2="a9 a41" order="S"/>
                           <bond atomRefs2="a9 a40" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a20 a49" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a26" 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 a30" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a55" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a56" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a57" order="S"/>
                           <bond atomRefs2="a31 a58" order="S"/>
                           <bond atomRefs2="a32 a59" order="S"/>
                        </bondArray>
                        <formula concise="C28H27NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">398.3044999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C28H27NO3/c30-28-24-13-15-29(16-14-24)25(28)17-23-11-12-26(31-19-21-7-3-1-4-8-21)27(18-23)32-20-22-9-5-2-6-10-22/h1-12,17-18,24H,13-16,19-20H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,31,29,30,27,28,25,26,23,24,15,17,6,7,8,9,12,14,20,19,22,21,13,5,11,18,16,10,4,1,3,2/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,21.3,22.3,23.3,25.3,26.3,27.3,28.3,30.1/rA:59O1OONCCCCCC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s1s5;s4s10;s11;s12;s13;s13;s2s14;s15;s3s16s17;s2;s3;s19;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27s28;s29s30;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s14;s15;s17;s19;s19;s20;s20;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2303040 0.0653126 0.0548207</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= 351 351 351 351 351 MxSgAt= 59 MxSgA2= 59.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 30381 NPrTT= 155599 LenC2= 23509 LenP2D= 69776.</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= 374 RedAO= T EigKep= 3.85D-04 NBF= 374</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 374 1.00D-06 EigRej= -1.00D+00 NBFU= 374</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= 348 348 348 348 348 MxSgAt= 59 MxSgA2= 59.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1361.27288061930</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1361.38090486038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.108024241079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1361.62943447005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.248529609669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.98211808074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.647316389309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1361.40664978621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.424531705466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1361.71234115317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.305691366962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1361.73177706394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019435910765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1361.73442540204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002648338099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1361.73471356489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000288162852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1361.73474387484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030309952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1361.73463363463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000110240207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1361.73465575747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022122840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1361.73464461805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011139427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1361.73465996631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015348260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1361.73466043511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000468798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1361.73466044606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1361.73466044642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1361.73466044648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1361.73466044650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</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">-1361.73466045</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.356184920657e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.217431285572e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.476418084431e+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=      442784 IEndB=      442784 NGot=   939524096 MDV=   939238203</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939238203 LenY=   939097886</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">-7.21546051e-01 -7.13646412e-01 -1.26550441e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="59">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="59">8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037454754 0.075397681 -0.019511380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004607328 0.002484636 0.007094984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004930970 0.005457562 0.001456108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001345775 -0.001549772 0.000008920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004802636 0.002369832 -0.001127979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006095571 -0.004745298 -0.008440186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009510009 -0.002483227 0.006348361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013116305 -0.003965850 -0.001591810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011026784 -0.002533523 0.007287747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033074848 -0.064825336 0.016579727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020929879 -0.018143234 0.000154371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019069934 0.023031347 -0.000273152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016518723 -0.000989192 -0.004021904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003800828 -0.011635587 0.004836306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000464946 0.009316876 -0.001512550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001154302 0.010635751 -0.001374476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000010337 0.006924768 -0.003004151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005553038 -0.011296742 0.004590328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003788704 -0.006743581 0.015863023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001734335 -0.007738976 0.002186659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006867818 -0.001808191 0.004037744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004276099 0.008359026 -0.005271414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002985976 -0.002061043 0.000913565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004721760 0.010123303 0.008160179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000523786 0.002476717 -0.001555232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008371194 -0.007265884 0.005507064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002518275 -0.008353685 -0.005674749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006662026 0.004723388 -0.002824020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008416856 0.006255941 -0.003431365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001955826 -0.006733717 0.005468740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005260128 -0.001535674 -0.008948744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010113139 -0.002516670 0.002554434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004912811 0.001955311 0.000772491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001743822 -0.001711494 0.001534986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000563835 0.001319038 -0.000020982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000403911 0.001241001 -0.000604390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001140578 -0.002174306 -0.001501063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000131032 0.001568648 0.001373765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001404572 -0.000456232 0.004128670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000365925 -0.001597923 -0.003667753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000680144 0.001118818 -0.001535346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001968675 -0.005122132 -0.000746741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003608895 0.003150587 -0.002042545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003085573 0.002190830 -0.001092386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002960619 0.004574969 -0.001163879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000037564 -0.005249175 -0.001253948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004407640 -0.005245961 -0.004559622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000867752 0.003862268 -0.001214395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002246228 0.004756764 -0.000996451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005403166 -0.003551820 0.002059871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000271932 -0.002335507 -0.001539282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001571213 0.004826591 -0.003971153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000336667 0.000630410 -0.000671972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001447115 -0.004037031 -0.003406232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003709904 0.002909585 -0.001218429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003876300 0.002492998 -0.001795924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000813079 -0.003540992 0.002592158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002539765 -0.000987734 -0.004991283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004995891 -0.001219157 0.001046688</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.075397681</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010236347</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">-1361.75441735388</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1361.75443841507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021061185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1361.75443832766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000087407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1361.75443849306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000165397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1361.75443852200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1361.75443852751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1361.75443852757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1361.75443852760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1361.75443852767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000078</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">-1361.75443853</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">1.354840006853e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.133504649925e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.435159446712e+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=      442784 IEndB=      442784 NGot=   939524096 MDV=   939238203</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939238203 LenY=   939097886</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="374">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374</array>
                     <array dataType="xsd:string" dictRef="x:label" size="374">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="374">-18.802598 -18.792383 -18.737420 -14.002999 -9.974473 -9.968318 -9.967508 -9.967046 -9.960465 -9.927439 -9.926536 -9.924762 -9.920985 -9.920531 -9.918169 -9.915379 -9.913498 -9.912059 -9.911752 -9.910689 -9.910386 -9.909957 -9.909266 -9.908518 -9.908127 -9.906914 -9.906231 -9.905808 -9.902191 -9.901605 -9.901375 -9.900289 -0.986653 -0.964185 -0.929305 -0.861086 -0.787790 -0.781295 -0.777601 -0.731334 -0.719615 -0.706839 -0.703831 -0.683398 -0.680267 -0.677310 -0.675339 -0.669618 -0.634725 -0.628174 -0.605384 -0.566694 -0.564233 -0.557983 -0.550656 -0.545336 -0.537257 -0.527407 -0.522328 -0.510554 -0.488087 -0.471196 -0.469562 -0.459838 -0.459243 -0.447772 -0.432849 -0.431814 -0.426479 -0.418701 -0.412845 -0.408338 -0.401265 -0.399409 -0.394621 -0.390828 -0.388957 -0.384487 -0.379029 -0.376209 -0.372408 -0.369539 -0.360162 -0.358353 -0.356513 -0.347353 -0.344914 -0.337885 -0.335376 -0.326069 -0.322761 -0.320228 -0.318207 -0.313975 -0.311724 -0.307182 -0.306259 -0.303288 -0.295663 -0.288132 -0.287609 -0.283245 -0.276436 -0.275100 -0.242035 -0.230265 -0.226215 -0.225682 -0.220693 -0.208139 -0.204043 -0.182348 -0.166745 -0.095502 -0.046860 -0.042602 -0.040745 -0.037053 -0.031150 -0.018056 0.030729 0.039957 0.053379 0.064885 0.072220 0.081979 0.085479 0.089225 0.091960 0.095313 0.097735 0.103528 0.109556 0.111173 0.113674 0.119300 0.119620 0.128145 0.131180 0.131424 0.135623 0.136739 0.142583 0.143648 0.146069 0.152689 0.153061 0.156204 0.160998 0.162176 0.166922 0.170576 0.173093 0.177039 0.180783 0.188784 0.190103 0.196576 0.198365 0.206849 0.209597 0.212942 0.216543 0.222139 0.227726 0.228977 0.232064 0.236942 0.241517 0.244036 0.245190 0.246819 0.258653 0.260894 0.263272 0.269350 0.269963 0.273027 0.276144 0.278870 0.282474 0.285831 0.290566 0.291733 0.295005 0.298751 0.303811 0.307019 0.316413 0.319091 0.325555 0.326814 0.331608 0.335087 0.335411 0.338195 0.341248 0.342985 0.351614 0.354458 0.356869 0.358033 0.360178 0.364186 0.368065 0.370326 0.377776 0.380876 0.381242 0.385553 0.387949 0.394633 0.397117 0.401458 0.402962 0.404821 0.406780 0.411460 0.414279 0.417681 0.419249 0.422817 0.425095 0.425529 0.429384 0.434078 0.434601 0.444015 0.446410 0.450742 0.458282 0.466753 0.468143 0.476412 0.480244 0.486584 0.494245 0.497137 0.499484 0.502456 0.506465 0.509403 0.536902 0.541517 0.553785 0.559737 0.569432 0.571249 0.581788 0.588457 0.601202 0.605636 0.608646 0.617377 0.621189 0.621712 0.626274 0.635118 0.638493 0.655195 0.657871 0.663673 0.673206 0.675840 0.696275 0.699258 0.709531 0.715693 0.725558 0.740095 0.764496 0.784695 0.803878 0.809657 0.829195 0.831679 0.850106 0.856479 0.861408 0.878779 0.879511 0.893674 0.901682 0.905063 0.908703 0.914383 0.916620 0.928710 0.938476 0.953194 0.960526 0.967560 0.968160 0.984737 0.989346 0.991884 0.997619 1.006962 1.011677 1.026667 1.038472 1.050443 1.054155 1.059388 1.065433 1.076095 1.080153 1.092936 1.100808 1.105692 1.126546 1.133521 1.144340 1.155205 1.164011 1.168356 1.169887 1.173414 1.192739 1.199463 1.206011 1.234360 1.242268 1.256263 1.267313 1.274708 1.292754 1.330637 1.335795 1.357915 1.367954 1.394280 1.427075 1.466525 1.481512 1.489381 1.509197 1.576577 1.701849 1.736588 1.822356 1.841887 22.292401 22.314526 22.336078 22.460586 22.520452 22.522550 22.541558 22.553544 22.554741 22.565282 22.580529 22.583258 22.590920 22.601798 22.629615 22.643469 22.651818 22.658273 22.660167 22.674888 22.678214 22.682340 22.694947 22.748597 22.775260 22.776973 22.797630 22.813931 31.608788 41.559013 41.564354 41.578865</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="374">29.115548 29.115959 29.117317 22.048067 15.955169 15.955126 15.957657 15.954633 15.957860 15.953166 15.958256 15.958063 15.954721 15.955199 15.954131 15.952783 15.953796 15.955317 15.955416 15.956166 15.954074 15.955986 15.955004 15.956062 15.956628 15.954793 15.956028 15.956097 15.957792 15.957672 15.954609 15.951887 2.486117 2.573770 2.591010 1.691037 1.531596 1.508974 1.523276 1.550569 1.592822 1.623111 1.652133 1.420675 1.657509 1.652209 1.618861 1.722418 1.627435 1.670573 1.607782 1.425434 1.534814 1.534499 1.439033 1.520867 1.540788 1.551409 1.541824 1.479945 1.465612 1.218669 1.218669 1.111532 1.304356 1.273962 1.198322 1.225977 1.074755 1.376413 1.330844 1.444660 1.304854 1.428206 1.365796 1.394494 1.379824 1.378197 1.411270 1.216462 1.205768 1.411129 1.173936 1.241693 1.334708 1.916922 1.286750 1.283012 1.506944 1.253876 1.212518 1.238900 1.370236 1.359462 1.337716 1.455989 1.440762 1.430738 1.440007 1.828280 1.529128 1.735183 1.330900 2.199851 1.527275 1.138991 1.143931 1.204952 1.188901 1.578235 2.095424 1.798305 2.075236 1.731209 1.448172 1.382268 1.385769 1.404209 1.539078 1.838926 2.091594 1.847683 1.332255 2.026186 1.218409 1.121494 1.309139 1.436581 1.588339 1.307210 1.435101 1.286087 1.509285 1.272587 1.218957 1.354691 1.428746 1.279890 1.365280 1.194765 1.290400 1.323816 1.221197 1.311897 1.244472 1.396831 1.391051 1.486463 1.601800 1.385294 1.391208 1.507749 1.349945 1.498698 1.592884 1.654110 1.778090 1.730890 1.481929 1.291482 1.667120 1.402321 1.299846 1.619562 1.341831 1.272285 1.386470 1.444074 1.498905 1.412240 1.266369 1.190586 1.457753 1.381084 1.498509 1.402173 1.435527 1.459313 1.355719 1.575533 1.489221 1.332603 1.446643 1.636113 1.629391 1.488227 1.400739 1.437337 1.615867 1.287500 1.801672 1.544316 1.737326 1.590208 1.721526 1.802841 1.707061 1.577963 1.823476 1.938776 1.656827 1.934098 1.645621 2.120656 1.772082 1.796374 1.795812 2.118396 1.607022 1.671730 1.796362 2.106994 1.678360 1.867528 1.737862 2.101200 1.879394 1.696166 1.824432 1.960533 2.158989 1.885079 1.731060 2.138582 2.061814 2.074708 2.193044 2.241487 2.220367 1.892480 1.726585 2.165172 1.978779 2.157823 1.634674 1.982369 1.884425 1.851153 1.965528 1.898071 2.096462 1.800941 1.977199 1.993600 2.397971 2.151252 2.158535 1.797313 2.528325 2.129348 2.165882 2.495197 2.259280 2.217657 2.763475 2.465903 3.221761 2.447313 2.718234 2.067658 1.945515 2.184810 2.039817 1.906561 2.248487 2.037448 2.655394 2.659245 2.379674 2.450819 2.403433 2.587596 2.506352 2.463282 2.350680 2.344528 2.613339 2.752452 2.505802 2.731505 2.441551 2.868988 2.860955 2.920697 2.929576 2.887056 2.864488 2.863217 2.760103 2.891379 2.763828 2.846549 2.965196 3.047660 3.022345 3.026958 2.972892 2.863908 2.891823 2.871549 2.745673 3.036702 3.077460 2.889955 2.843358 2.632049 2.759054 2.700856 2.876965 2.728013 2.762407 2.868518 2.672908 2.918553 2.786292 2.711874 2.774664 2.684921 2.806712 2.788950 2.853375 2.889335 2.818399 2.820922 2.818982 2.742099 2.852496 2.767296 2.788224 2.983691 3.020807 3.083583 3.099071 2.870625 3.164046 2.961742 2.950380 3.247180 5.040731 4.387777 5.346228 5.413770 57.408879 57.407232 57.407852 57.410650 57.409255 57.408995 57.411968 57.406010 57.406244 57.407968 57.406122 57.411342 57.399217 57.400322 57.396907 57.396455 57.391002 57.388493 57.388407 57.395291 57.395985 57.380597 57.392591 57.400742 57.382124 57.381580 57.395505 57.393359 80.067895 105.843029 105.843021 105.839707</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.354840006853D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT21096.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-19T04:33:02.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="374">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="374">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S|59  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="374">1.13243 0.85924 0.97330 0.82985 1.27866 1.15011 0.98300 0.37628 0.24503 0.33164 1.13227 0.85942 0.93902 0.90281 1.26602 0.97339 1.21498 0.41583 0.15183 0.41674 1.13230 0.85932 0.94318 0.90929 1.01707 1.13610 1.29373 0.21192 0.31160 0.45873 1.15950 0.83060 0.83222 0.85135 1.18661 0.89332 0.90158 0.38894 0.06263 0.07911 1.17428 0.81402 0.71979 0.61458 0.91340 0.87051 0.85435 0.22649 0.04737 0.02787 1.17427 0.81422 0.72250 0.62249 0.86325 0.90125 0.90337 0.07912 0.19284 0.18663 1.17427 0.81422 0.72256 0.62175 0.87433 0.91921 0.87428 0.11349 0.23432 0.11077 1.17435 0.81414 0.73111 0.62313 0.88701 0.89344 0.83985 0.14632 0.21777 0.15125 1.17435 0.81415 0.73070 0.62372 0.84342 0.93486 0.84226 0.11956 0.25653 0.14111 1.17456 0.81371 0.78766 0.33667 0.91308 0.89132 0.69284 0.12896 0.07505 0.18038 1.17435 0.81372 0.75451 0.34961 0.91085 0.84782 0.82777 0.05653 -0.29090 0.19837 1.17438 0.81376 0.75147 0.65192 0.92097 0.95955 0.73402 0.08730 0.17624 0.22585 1.17430 0.81387 0.75444 0.40480 0.90740 0.91210 0.81127 -0.13810 -0.31560 0.13563 1.17428 0.81382 0.74627 0.59395 0.91427 0.94083 0.79557 0.09091 0.22228 0.22415 1.17435 0.81394 0.74838 0.58076 0.92205 0.91867 0.78618 0.14021 0.15280 0.23524 1.17434 0.81376 0.76571 0.31382 0.92228 0.83102 0.81717 0.00720 -0.02906 0.15533 1.17426 0.81403 0.74255 0.54306 0.92903 0.91480 0.82075 0.03200 0.14232 0.24746 1.17436 0.81382 0.77406 0.30672 0.77422 0.95596 0.83781 -0.04260 -0.00315 0.16911 1.17437 0.81404 0.74360 0.67224 0.96445 0.72024 0.92528 0.17502 0.09864 0.15944 1.17436 0.81404 0.74473 0.67358 0.85859 0.78729 0.96692 0.09378 0.09927 0.19682 1.17436 0.81398 0.75995 0.35583 0.85838 0.87795 0.87089 -0.02603 -0.04538 -0.06092 1.17435 0.81390 0.75553 0.39980 0.89729 0.87959 0.83142 -0.14704 -0.06295 0.05614 1.17435 0.81405 0.75064 0.54042 0.87120 0.87413 0.88798 0.22964 0.18293 0.10219 1.17435 0.81392 0.75389 0.55592 0.84176 0.88911 0.90086 0.10445 0.19782 0.11572 1.17434 0.81405 0.75038 0.53651 0.92396 0.87918 0.83185 0.05419 0.21799 0.23991 1.17436 0.81398 0.75188 0.56665 0.94968 0.86962 0.80933 0.09928 0.16762 0.19021 1.17439 0.81414 0.75633 0.50403 0.85433 0.87552 0.89157 0.08513 0.16886 0.10002 1.17438 0.81410 0.75555 0.51479 0.86508 0.86840 0.88862 0.19588 0.12541 0.04822 1.17439 0.81412 0.75584 0.50683 0.93316 0.87092 0.81709 0.08438 0.10806 0.16494 1.17439 0.81409 0.75588 0.51047 0.92306 0.87836 0.81942 -0.04224 0.18382 0.21081 1.17439 0.81415 0.75560 0.52045 0.85661 0.86264 0.90217 0.12539 0.07378 0.16464 1.17439 0.81414 0.75609 0.51623 0.94204 0.86361 0.81501 0.13345 0.07436 0.15493 0.51178 0.23601 0.51538 0.26336 0.51515 0.24427 0.51509 0.24460 0.51538 0.26188 0.51694 0.26016 0.51414 0.23192 0.51457 0.23395 0.51682 0.25873 0.50835 0.22352 0.50380 0.19543 0.51813 0.24338 0.52003 0.22219 0.51632 0.27354 0.51118 0.24884 0.51251 0.25234 0.51443 0.26178 0.52082 0.24602 0.50759 0.19117 0.52055 0.24414 0.51056 0.19914 0.52016 0.25164 0.51955 0.24466 0.51960 0.24982 0.51906 0.24727 0.52001 0.24928 0.51942 0.24770</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="59">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">O O O N C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="59">-0.159526 -0.272318 -0.273236 -0.185855 -0.262649 -0.459935 -0.459218 -0.478375 -0.480652 0.005772 0.357361 -0.495455 0.539893 -0.516319 -0.472573 0.228424 -0.360255 0.239694 -0.447332 -0.409372 0.420976 0.401971 -0.427544 -0.347805 -0.422376 -0.392611 -0.224316 -0.250431 -0.229734 -0.228058 -0.249816 -0.244249 0.252211 0.221254 0.240583 0.240313 0.222742 0.222896 0.253935 0.251474 0.224457 0.268130 0.300771 0.238482 0.257782 0.210133 0.239975 0.235151 0.223791 0.233162 0.301240 0.235311 0.290293 0.228203 0.235795 0.230573 0.233664 0.230714 0.232885</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="108">-9.96832 -9.96751 -9.96705 -9.96046 -9.92744 -9.92654 -9.92476 -9.92098 -9.92053 -9.91817 -9.91538 -9.91350 -9.91206 -9.91175 -9.91069 -9.91039 -9.90996 -9.90927 -9.90852 -9.90813 -9.90691 -9.90623 -9.90581 -9.90219 -9.90161 -9.90138 -9.90029 -0.98665 -0.96419 -0.92930 -0.86109 -0.78779 -0.78129 -0.77760 -0.73133 -0.71961 -0.70684 -0.70383 -0.68340 -0.68027 -0.67731 -0.67534 -0.66962 -0.63473 -0.62817 -0.60538 -0.56669 -0.56423 -0.55798 -0.55066 -0.54534 -0.53726 -0.52741 -0.52233 -0.51055 -0.48809 -0.47120 -0.46956 -0.45984 -0.45924 -0.44777 -0.43285 -0.43181 -0.42648 -0.41870 -0.41285 -0.40834 -0.40127 -0.39941 -0.39462 -0.39083 -0.38896 -0.38449 -0.37903 -0.37621 -0.37241 -0.36954 -0.36016 -0.35835 -0.35651 -0.34735 -0.34491 -0.33788 -0.33538 -0.32607 -0.32276 -0.32023 -0.31821 -0.31398 -0.31172 -0.30718 -0.30626 -0.30329 -0.29566 -0.28813 -0.28761 -0.28324 -0.27644 -0.27510 -0.24203 -0.23026 -0.22621 -0.22568 -0.22069 -0.20814 -0.20404 -0.18235 -0.16675</array>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="374">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374</array>
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                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">59  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="374">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="374">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S|59  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="374">1.13254 0.85916 0.97622 0.85831 1.26265 1.12109 0.98156 0.39567 0.27616 0.34979 1.13234 0.85933 0.94453 0.91171 1.18025 0.95735 1.28889 0.36398 0.15851 0.46060 1.13232 0.85934 0.94467 0.90780 1.03207 1.11303 1.28849 0.24175 0.28124 0.45521 1.15949 0.83062 0.83076 0.84962 1.18744 0.89088 0.90352 0.39693 0.06709 0.08275 1.17431 0.81401 0.71996 0.62024 0.91682 0.86269 0.84869 0.22306 0.04824 0.03405 1.17431 0.81421 0.72188 0.63669 0.85514 0.89415 0.90130 0.08400 0.18769 0.18825 1.17431 0.81422 0.72272 0.63263 0.86679 0.91509 0.86827 0.12001 0.22463 0.11485 1.17437 0.81412 0.73160 0.62777 0.88537 0.88625 0.84363 0.13449 0.20062 0.14856 1.17437 0.81413 0.73192 0.62622 0.83951 0.93107 0.84299 0.12504 0.24611 0.14187 1.17462 0.81376 0.78608 0.35579 0.90320 0.87603 0.68532 0.12337 0.06923 0.19417 1.17437 0.81375 0.75419 0.36417 0.90413 0.84069 0.82711 0.04826 -0.27284 0.20765 1.17441 0.81377 0.75348 0.65442 0.91671 0.95809 0.72363 0.07540 0.18515 0.21933 1.17433 0.81387 0.75286 0.43475 0.90109 0.91502 0.79773 -0.14008 -0.36440 0.18697 1.17429 0.81383 0.74505 0.60250 0.89733 0.96096 0.78284 0.07739 0.21250 0.24437 1.17437 0.81396 0.74821 0.59076 0.91287 0.92779 0.77039 0.15083 0.13982 0.24368 1.17438 0.81381 0.76686 0.32869 0.89970 0.81975 0.83276 0.01874 -0.08756 0.19083 1.17429 0.81406 0.74234 0.55728 0.91694 0.91899 0.81063 0.02927 0.12221 0.26629 1.17440 0.81388 0.77107 0.34462 0.76638 0.95300 0.82546 -0.00898 -0.03578 0.19127 1.17438 0.81408 0.74184 0.68594 0.95977 0.71228 0.92716 0.23526 0.08858 0.13603 1.17437 0.81408 0.74240 0.67734 0.88277 0.75334 0.96736 0.09959 0.09590 0.18326 1.17440 0.81401 0.75801 0.37857 0.88015 0.82452 0.88093 -0.10908 0.10112 -0.11698 1.17439 0.81393 0.75432 0.42442 0.87797 0.91851 0.79063 -0.12853 -0.17179 0.16650 1.17439 0.81404 0.75253 0.55061 0.88281 0.82108 0.90751 0.15482 0.18887 0.14303 1.17439 0.81405 0.75309 0.55214 0.88299 0.82748 0.90108 0.19813 0.20151 0.02993 1.17437 0.81409 0.74932 0.54887 0.90892 0.91475 0.79347 0.05850 0.17261 0.24844 1.17439 0.81401 0.75117 0.57915 0.92272 0.92201 0.76722 0.08398 0.18709 0.20666 1.17442 0.81415 0.75594 0.51635 0.88491 0.82190 0.89723 0.14355 0.20698 0.00400 1.17442 0.81414 0.75553 0.52803 0.88117 0.81139 0.90987 0.12626 0.13992 0.08699 1.17442 0.81415 0.75531 0.51850 0.91130 0.91710 0.77458 0.06291 0.09149 0.20914 1.17442 0.81413 0.75563 0.52010 0.90583 0.92167 0.77387 -0.00248 0.11925 0.23521 1.17443 0.81417 0.75572 0.53648 0.86664 0.81560 0.91874 0.04662 0.17040 0.14574 1.17442 0.81417 0.75556 0.52804 0.92638 0.89827 0.77757 0.14883 -0.00754 0.22447 0.51417 0.23141 0.51402 0.27104 0.51465 0.24565 0.51469 0.24559 0.51404 0.26994 0.51834 0.27181 0.51622 0.22368 0.51697 0.22865 0.51781 0.26436 0.50943 0.21643 0.50343 0.17053 0.51519 0.24678 0.51663 0.22881 0.51365 0.27087 0.51233 0.24331 0.51057 0.26268 0.51179 0.26385 0.51546 0.26651 0.51280 0.22691 0.51613 0.25902 0.51094 0.20152 0.51603 0.25960 0.51584 0.25562 0.51626 0.25761 0.51600 0.25777 0.51579 0.25501 0.51593 0.25582</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="59">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">O O O N C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="59">-0.213146 -0.257497 -0.255910 -0.199088 -0.262073 -0.457619 -0.453520 -0.446795 -0.473236 0.018413 0.338513 -0.474381 0.527841 -0.511048 -0.472686 0.242046 -0.352280 0.204688 -0.475309 -0.390410 0.414349 0.379650 -0.389711 -0.334782 -0.383330 -0.408401 -0.219428 -0.227714 -0.228901 -0.217635 -0.244529 -0.240164 0.254423 0.214939 0.239703 0.239713 0.216015 0.209850 0.260105 0.254377 0.217831 0.274137 0.326039 0.238028 0.254555 0.215486 0.244356 0.226754 0.224359 0.218031 0.260288 0.224845 0.287540 0.224369 0.228543 0.226135 0.226232 0.229191 0.228246</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">-7.87664309e-01 -9.20704272e-01 1.75482450e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.0020 -2.3402 0.4460</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1119</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-192.6852 -165.7506 -185.6201</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-29.2452 6.3588 3.9275</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-11.3332 15.6014 -4.2681 -29.2452 6.3588 3.9275</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-202.6342 3.0550 99.4427 -41.6335 -117.5656 116.3257 -1.6976 -73.7072 36.9535 29.6794</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-17328.1246 -5872.9776 -2332.9647 1165.0775 1439.6813 1775.4285 -1128.4650 1604.6456 -1076.0403 -3749.5025 -3360.6226 -1410.8171 -210.3699 481.2673 798.7991</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1361.7544385</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.823E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.135E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-8.4259694,11.599231,-3.1732616,-21.7430646,4.7275997,2.919966</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C28H27N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.7876643 -0.9207043 0.1754825</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="5.86411481"
                        y3="1.55815678"
                        z3="-1.29582122">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000010800 0.000013882 -0.000000570</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000011701 0.000048263 -0.000005626</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000018178 -0.000019853 -0.000008036</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000008810 0.000037495 -0.000005194</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000001303 -0.000003551 -0.000006664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000004985 0.000000671 -0.000000857</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000006648 0.000000488 0.000001776</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000003454 -0.000012026 -0.000001781</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000004000 -0.000007050 0.000011273</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000019723 -0.000009490 -0.000000538</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000004584 -0.000044963 0.000011746</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000017311 0.000023782 -0.000000107</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000015088 -0.000025570 -0.000002021</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000000252 0.000014917 -0.000000087</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000017908 0.000014138 0.000002799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000018141 -0.000008495 0.000010102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000010512 0.000003704 -0.000005859</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000025029 -0.000005200 0.000004006</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000032138 -0.000065562 0.000007000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000006296 0.000023594 0.000009384</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000035438 0.000025222 -0.000003832</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000009237 -0.000007787 0.000003055</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000009103 -0.000008830 -0.000011264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000015603 -0.000005712 0.000019193</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000006351 0.000001090 -0.000002309</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000002047 0.000002174 -0.000007523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000007857 0.000000926 0.000016460</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000011547 -0.000011770 -0.000008995</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000004483 0.000003147 -0.000003994</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002308 0.000005424 -0.000000304</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000010454 0.000003324 -0.000000946</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000002013 -0.000004030 -0.000000807</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000000948 -0.000000706 -0.000000209</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000001009 0.000000412 0.000004680</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000001090 -0.000000311 0.000002578</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000001090 0.000003808 -0.000002440</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000001812 0.000001046 0.000003145</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000002497 0.000001366 0.000002371</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000001211 0.000002005 0.000002092</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000000620 0.000001242 -0.000000962</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000000174 0.000001669 -0.000003885</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000003024 -0.000003869 -0.000002489</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000000594 -0.000001371 -0.000001587</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000000812 -0.000001184 -0.000002132</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">-0.000004914 -0.000000594 -0.000006238</array>
                     </property>
                     <property dictRef="cc:force">
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               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a33" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
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                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
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                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a26" 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 a30" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a55" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
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                  <bond atomRefs2="a31 a58" order="S"/>
                  <bond atomRefs2="a32 a59" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">398.3044999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C28H27NO3/c30-28-24-13-15-29(16-14-24)25(28)17-23-11-12-26(31-19-21-7-3-1-4-8-21)27(18-23)32-20-22-9-5-2-6-10-22/h1-12,17-18,24H,13-16,19-20H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,31,29,30,27,28,25,26,23,24,15,17,6,7,8,9,12,14,20,19,22,21,13,5,11,18,16,10,4,1,3,2/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,21.3,22.3,23.3,25.3,26.3,27.3,28.3,30.1/rA:59O1OONCCCCCC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s1s5;s4s10;s11;s12;s13;s13;s2s14;s15;s3s16s17;s2;s3;s19;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27s28;s29s30;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s14;s15;s17;s19;s19;s20;s20;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000298422</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">171</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C28H27NO3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
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                        y3="1.55816"
                        z3="-1.29582"/>
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                        y3="-0.57806"
                        z3="0.70278"/>
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                        id="a3"
                        x3="-2.54647"
                        y3="1.80169"
                        z3="0.63327"/>
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                        x3="3.48154"
                        y3="-1.08619"
                        z3="-0.34272"/>
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                        id="a5"
                        x3="6.01499"
                        y3="-0.88753"
                        z3="-0.92903"/>
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                        x3="5.30985"
                        y3="-1.85362"
                        z3="-1.93096"/>
                  <atom elementType="C"
                        id="a7"
                        x3="5.84606"
                        y3="-1.45658"
                        z3="0.51336"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.79086"
                        y3="-1.94719"
                        z3="-1.53979"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.30832"
                        y3="-1.56082"
                        z3="0.82397"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.29461"
                        y3="0.46565"
                        z3="-0.99239"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.85077"
                        y3="0.3046"
                        z3="-0.64829"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.99753"
                        y3="1.38262"
                        z3="-0.62121"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.57655"
                        y3="1.46939"
                        z3="-0.30467"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.77753"
                        y3="0.32775"
                        z3="0.01983"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.96031"
                        y3="2.75066"
                        z3="-0.31303"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.58159"
                        y3="0.46886"
                        z3="0.33328"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.40606"
                        y3="2.90043"
                        z3="-0.00543"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.18986"
                        y3="1.76921"
                        z3="0.31967"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.91792"
                        y3="-1.95927"
                        z3="0.63787"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.21377"
                        y3="3.10889"
                        z3="0.67593"/>
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                        id="a21"
                        x3="-0.83193"
                        y3="-2.49848"
                        z3="-0.78269"/>
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                        id="a22"
                        x3="-4.66109"
                        y3="2.89662"
                        z3="1.08615"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.23635"
                        y3="-3.34426"
                        z3="-1.16558"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.85013"
                        y3="-2.19934"
                        z3="-1.7229"/>
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                        id="a25"
                        x3="-5.56221"
                        y3="3.9881"
                        z3="1.00669"/>
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                        id="a26"
                        x3="-5.12235"
                        y3="1.64684"
                        z3="1.56304"/>
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                        x3="0.28269"
                        y3="-3.89826"
                        z3="-2.46562"/>
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                        id="a28"
                        x3="-1.79989"
                        y3="-2.7438"
                        z3="-3.02439"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-6.90778"
                        y3="3.83523"
                        z3="1.40593"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-6.47152"
                        y3="1.49504"
                        z3="1.95882"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-0.73633"
                        y3="-3.59961"
                        z3="-3.39848"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-7.36737"
                        y3="2.58567"
                        z3="1.8845"/>
                  <atom elementType="H"
                        id="a33"
                        x3="7.07843"
                        y3="-0.74995"
                        z3="-1.18457"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.7986"
                        y3="-2.84538"
                        z3="-1.87826"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.43072"
                        y3="-1.48131"
                        z3="-2.96399"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.35406"
                        y3="-0.79986"
                        z3="1.24196"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.33299"
                        y3="-2.44902"
                        z3="0.56731"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.50744"
                        y3="-2.98438"
                        z3="-1.28258"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.13884"
                        y3="-1.62054"
                        z3="-2.36688"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.03525"
                        y3="-0.94991"
                        z3="1.70088"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.01309"
                        y3="-2.60492"
                        z3="1.03614"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.49083"
                        y3="2.33365"
                        z3="-0.87573"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.28054"
                        y3="-0.64331"
                        z3="0.00325"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.5583"
                        y3="3.63441"
                        z3="-0.56329"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.85422"
                        y3="3.89766"
                        z3="-0.02243"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.0578"
                        y3="-2.03305"
                        z3="1.15737"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.66606"
                        y3="-2.52058"
                        z3="1.2252"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.69097"
                        y3="3.76172"
                        z3="1.4075"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.15623"
                        y3="3.59194"
                        z3="-0.32198"/>
                  <atom elementType="H"
                        id="a50"
                        x3="1.0379"
                        y3="-3.56422"
                        z3="-0.44877"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.66576"
                        y3="-1.52865"
                        z3="-1.43035"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.21544"
                        y3="4.96012"
                        z3="0.63179"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.42264"
                        y3="0.80791"
                        z3="1.61123"/>
                  <atom elementType="H"
                        id="a54"
                        x3="1.11379"
                        y3="-4.55308"
                        z3="-2.75169"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-2.5883"
                        y3="-2.50295"
                        z3="-3.74634"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-7.5957"
                        y3="4.68567"
                        z3="1.3405"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-6.82186"
                        y3="0.52333"
                        z3="2.32511"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-0.70001"
                        y3="-4.02367"
                        z3="-4.40825"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-8.4119"
                        y3="2.46477"
                        z3="2.19278"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a33" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a34" order="S"/>
                  <bond atomRefs2="a6 a35" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a8 a38" order="S"/>
                  <bond atomRefs2="a8 a39" order="S"/>
                  <bond atomRefs2="a9 a41" order="S"/>
                  <bond atomRefs2="a9 a40" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a26" 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 a30" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a55" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a57" order="S"/>
                  <bond atomRefs2="a31 a58" order="S"/>
                  <bond atomRefs2="a32 a59" order="S"/>
               </bondArray>
               <formula concise="C28H27NO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">398.3044999999997</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/C28H27NO3/c30-28-24-13-15-29(16-14-24)25(28)17-23-11-12-26(31-19-21-7-3-1-4-8-21)27(18-23)32-20-22-9-5-2-6-10-22/h1-12,17-18,24H,13-16,19-20H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,31,29,30,27,28,25,26,23,24,15,17,6,7,8,9,12,14,20,19,22,21,13,5,11,18,16,10,4,1,3,2/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,21.3,22.3,23.3,25.3,26.3,27.3,28.3,30.1/rA:59O1OONCCCCCC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s1s5;s4s10;s11;s12;s13;s13;s2s14;s15;s3s16s17;s2;s3;s19;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27s28;s29s30;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s14;s15;s17;s19;s19;s20;s20;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/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-14712.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=000298422-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000298422</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000543 0.000080 0.106056 0.022546</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.515181e-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">2981.7507196647</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">374</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">876</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">374</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C28H27NO3</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="-5.099951"
                                 y3="-3.142542"
                                 z3="-1.102532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.315905"
                                 y3="0.876027"
                                 z3="1.037136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.116022"
                                 y3="-0.745312"
                                 z3="0.024306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.595901"
                                 y3="-0.234982"
                                 z3="0.589078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-5.981089"
                                 y3="-1.191689"
                                 z3="0.14504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-5.853299"
                                 y3="0.232908"
                                 z3="-0.478348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-5.727348"
                                 y3="-1.087486"
                                 z3="1.680489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.40678"
                                 y3="0.771846"
                                 z3="-0.184704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.283182"
                                 y3="-0.506706"
                                 z3="1.902019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.87884"
                                 y3="-2.07148"
                                 z3="-0.459171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.533454"
                                 y3="-1.487833"
                                 z3="-0.17932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.382471"
                                 y3="-2.106334"
                                 z3="-0.607769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.981028"
                                 y3="-1.737986"
                                 z3="-0.44283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.560615"
                                 y3="-0.543113"
                                 z3="0.222445">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.012256"
                                 y3="-2.612497"
                                 z3="-0.96253">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.801318"
                                 y3="-0.244651"
                                 z3="0.368813">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.382594"
                                 y3="-2.316932"
                                 z3="-0.825263">
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                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.792579"
                                 y3="-1.137122"
                                 z3="-0.162219">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.362556"
                                 y3="1.896911"
                                 z3="1.518998">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.175183"
                                 y3="-1.638892"
                                 z3="-0.461055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.179851"
                                 y3="2.780105"
                                 z3="0.404612">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.519892"
                                 y3="-1.03027"
                                 z3="-0.101322">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.522563"
                                 y3="3.226805"
                                 z3="0.432423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.670496"
                                 y3="3.20609"
                                 z3="-0.646892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.698231"
                                 y3="-1.608566"
                                 z3="-0.636808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.623439"
                                 y3="0.081306"
                                 z3="0.768046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.009321"
                                 y3="4.100029"
                                 z3="-0.56743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="0.183033"
                                 y3="4.069987"
                                 z3="-1.651322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="7.966799"
                                 y3="-1.086995"
                                 z3="-0.302107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="6.894985"
                                 y3="0.604422"
                                 z3="1.098903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-1.156915"
                                 y3="4.524428"
                                 z3="-1.611994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="8.069212"
                                 y3="0.023232"
                                 z3="0.568849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.966119"
                                 y3="-1.637367"
                                 z3="-0.069975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.623763"
                                 y3="0.890752"
                                 z3="-0.032375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.046664"
                                 y3="0.188932"
                                 z3="-1.565106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.83115"
                                 y3="-2.081822"
                                 z3="2.15029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.496111"
                                 y3="-0.428752"
                                 z3="2.127735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.440066"
                                 y3="1.700023"
                                 z3="0.414999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.862105"
                                 y3="0.998223"
                                 z3="-1.11637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.652957"
                                 y3="-1.209275"
                                 z3="2.472948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.316875"
                                 y3="0.446172"
                                 z3="2.461656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.57076"
                                 y3="-3.040792"
                                 z3="-1.159058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.351128"
                                 y3="0.113129"
                                 z3="0.597511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.294075"
                                 y3="-3.529893"
                                 z3="-1.478049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.124597"
                                 y3="-3.006309"
                                 z3="-1.237343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.45746"
                                 y3="1.424055"
                                 z3="2.09461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.981987"
                                 y3="2.485434"
                                 z3="2.218768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.057041"
                                 y3="-2.636456"
                                 z3="0.013936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.08409"
                                 y3="-1.765901"
                                 z3="-1.560166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.19146"
                                 y3="2.885335"
                                 z3="1.232834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="1.704001"
                                 y3="2.843307"
                                 z3="-0.677073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="6.627939"
                                 y3="-2.467264"
                                 z3="-1.317495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="4.708641"
                                 y3="0.527146"
                                 z3="1.168168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-3.050507"
                                 y3="4.441067"
                                 z3="-0.53601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="0.84576"
                                 y3="4.389907"
                                 z3="-2.463268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="8.871122"
                                 y3="-1.541906"
                                 z3="-0.721646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="6.966955"
                                 y3="1.46693"
                                 z3="1.771232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-1.533211"
                                 y3="5.197143"
                                 z3="-2.390866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="9.052887"
                                 y3="0.430566"
                                 z3="0.827971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a33" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a34" order="S"/>
                           <bond atomRefs2="a6 a35" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a8 a38" order="S"/>
                           <bond atomRefs2="a8 a39" order="S"/>
                           <bond atomRefs2="a9 a41" order="S"/>
                           <bond atomRefs2="a9 a40" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a20 a49" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a26" 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 a30" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a55" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a56" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a57" order="S"/>
                           <bond atomRefs2="a31 a58" order="S"/>
                           <bond atomRefs2="a32 a59" order="S"/>
                        </bondArray>
                        <formula concise="C28H27NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">398.3044999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C28H27NO3/c30-28-24-13-15-29(16-14-24)25(28)17-23-11-12-26(31-19-21-7-3-1-4-8-21)27(18-23)32-20-22-9-5-2-6-10-22/h1-12,17-18,24H,13-16,19-20H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,31,29,30,27,28,25,26,23,24,15,17,6,7,8,9,12,14,20,19,22,21,13,5,11,18,16,10,4,1,3,2/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,21.3,22.3,23.3,25.3,26.3,27.3,28.3,30.1/rA:59O1OONCCCCCC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s1s5;s4s10;s11;s12;s13;s13;s2s14;s15;s3s16s17;s2;s3;s19;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27s28;s29s30;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s14;s15;s17;s19;s19;s20;s20;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2303040 0.0653126 0.0548207</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= 30381 NPrTT= 155599 LenC2= 23509 LenP2D= 69776.</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= 374 RedAO= T EigKep= 3.85D-04 NBF= 374</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 374 1.00D-06 EigRej= -1.00D+00 NBFU= 374</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= 348 348 348 348 348 MxSgAt= 59 MxSgA2= 59.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1361.31594492783</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1361.38117721061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065232282779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1361.60668848438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.225511273767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.94709057096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.659597913419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1361.45785255175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.510761980790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1361.72304330833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.265190756579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1361.74749252057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024449212241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1361.75379183587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006299315299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1361.75438255565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000590719783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1361.75449000658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000107450932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1361.75449498609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004979506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1361.75429609214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000198893951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1361.75432077525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024683111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1361.75431795018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002825071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1361.75432112691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003176729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1361.75432123222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000105318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1361.75432123554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1361.75432123578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1361.75432123583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000047</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">-1361.75432124</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.354840870021e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.133506669618e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.435160758696e+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=      443404 IEndB=      443404 NGot=   939524096 MDV=   939237583</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939237583 LenY=   939097266</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    59.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     60 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523128 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 630000000 NMat= 180 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 0 Test12= 2.95D-14 1.00D-09 XBig12= 1.65D+03 3.23D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 177 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 1 Test12= 2.95D-14 1.00D-09 XBig12= 5.55D+02 3.47D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 2 Test12= 2.95D-14 1.00D-09 XBig12= 1.36D+00 7.41D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 3 Test12= 2.95D-14 1.00D-09 XBig12= 1.02D-03 1.74D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 4 Test12= 2.95D-14 1.00D-09 XBig12= 2.10D-07 3.09D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 2.95D-14 1.00D-09 XBig12= 2.32D-11 3.35D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.95D-14 1.00D-09 XBig12= 7.16D-15 4.89D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.97D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 838 with 180 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 344.29 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">525.605 4.146 285.805 -8.355 24.642 221.447</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">984.051 20.454 523.706 -9.116 87.164 428.597</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">PT15241.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-19T05:36:53.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="113">-18.80258 -18.79238 -18.73741 -14.00300 -9.97444 -9.96831 -9.96751 -9.96703 -9.96046 -9.92742 -9.92654 -9.92476 -9.92097 -9.92051 -9.91816 -9.91536 -9.91348 -9.91204 -9.91173 -9.91067 -9.91037 -9.90994 -9.90926 -9.90851 -9.90813 -9.90691 -9.90622 -9.90580 -9.90219 -9.90160 -9.90136 -9.90028 -0.98665 -0.96418 -0.92930 -0.86109 -0.78778 -0.78129 -0.77759 -0.73133 -0.71961 -0.70683 -0.70382 -0.68340 -0.68026 -0.67730 -0.67533 -0.66961 -0.63472 -0.62817 -0.60538 -0.56669 -0.56422 -0.55798 -0.55065 -0.54533 -0.53725 -0.52740 -0.52232 -0.51055 -0.48808 -0.47119 -0.46956 -0.45983 -0.45924 -0.44776 -0.43284 -0.43181 -0.42648 -0.41869 -0.41284 -0.40833 -0.40126 -0.39940 -0.39462 -0.39082 -0.38895 -0.38448 -0.37902 -0.37620 -0.37240 -0.36954 -0.36016 -0.35835 -0.35651 -0.34735 -0.34491 -0.33789 -0.33537 -0.32606 -0.32275 -0.32022 -0.31820 -0.31397 -0.31172 -0.30718 -0.30625 -0.30328 -0.29566 -0.28813 -0.28761 -0.28324 -0.27644 -0.27509 -0.24203 -0.23025 -0.22621 -0.22567 -0.22068 -0.20813 -0.20404 -0.18234 -0.16674</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="261">-0.09549 -0.04685 -0.04259 -0.04074 -0.03705 -0.03114 -0.01805 0.03075 0.03996 0.05339 0.06490 0.07223 0.08199 0.08549 0.08924 0.09196 0.09532 0.09774 0.10355 0.10956 0.11119 0.11368 0.11930 0.11962 0.12815 0.13118 0.13143 0.13563 0.13674 0.14259 0.14365 0.14607 0.15270 0.15306 0.15621 0.16100 0.16217 0.16693 0.17058 0.17310 0.17704 0.18078 0.18879 0.19012 0.19658 0.19839 0.20685 0.20960 0.21296 0.21653 0.22216 0.22772 0.22900 0.23210 0.23697 0.24153 0.24412 0.24523 0.24686 0.25865 0.26091 0.26328 0.26937 0.26999 0.27305 0.27617 0.27889 0.28251 0.28591 0.29060 0.29175 0.29502 0.29879 0.30386 0.30707 0.31643 0.31910 0.32557 0.32683 0.33163 0.33508 0.33542 0.33820 0.34126 0.34302 0.35162 0.35448 0.35689 0.35805 0.36020 0.36420 0.36808 0.37032 0.37779 0.38089 0.38127 0.38555 0.38796 0.39463 0.39713 0.40150 0.40301 0.40484 0.40679 0.41147 0.41430 0.41769 0.41926 0.42284 0.42510 0.42556 0.42941 0.43411 0.43462 0.44403 0.44643 0.45077 0.45831 0.46676 0.46816 0.47644 0.48022 0.48660 0.49427 0.49716 0.49948 0.50246 0.50647 0.50945 0.53694 0.54157 0.55380 0.55978 0.56948 0.57125 0.58182 0.58849 0.60123 0.60565 0.60865 0.61736 0.62121 0.62173 0.62627 0.63515 0.63851 0.65518 0.65782 0.66366 0.67322 0.67585 0.69629 0.69927 0.70955 0.71571 0.72558 0.74010 0.76450 0.78472 0.80390 0.80968 0.82924 0.83171 0.85013 0.85649 0.86146 0.87881 0.87954 0.89369 0.90170 0.90508 0.90872 0.91440 0.91663 0.92873 0.93851 0.95320 0.96052 0.96758 0.96816 0.98472 0.98934 0.99189 0.99761 1.00698 1.01170 1.02665 1.03850 1.05046 1.05417 1.05941 1.06546 1.07610 1.08018 1.09297 1.10086 1.10572 1.12657 1.13356 1.14437 1.15522 1.16407 1.16838 1.16989 1.17341 1.19276 1.19948 1.20606 1.23440 1.24228 1.25626 1.26731 1.27470 1.29277 1.33064 1.33581 1.35797 1.36799 1.39429 1.42708 1.46653 1.48152 1.48938 1.50918 1.57662 1.70185 1.73658 1.82242 1.84188 22.29242 22.31454 22.33609 22.46060 22.52046 22.52256 22.54157 22.55356 22.55475 22.56529 22.58054 22.58326 22.59093 22.60180 22.62962 22.64348 22.65183 22.65828 22.66017 22.67490 22.67822 22.68234 22.69496 22.74861 22.77527 22.77698 22.79764 22.81395 31.60879 41.55902 41.56436 41.57887</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="59">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="59">O O O N C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="59">-0.213169 -0.257471 -0.255967 -0.199218 -0.262011 -0.457750 -0.453530 -0.446666 -0.473172 0.018527 0.338681 -0.474585 0.527879 -0.511155 -0.472757 0.242183 -0.352428 0.204876 -0.475393 -0.390497 0.414716 0.379825 -0.389549 -0.335118 -0.383406 -0.408391 -0.219504 -0.227651 -0.228887 -0.217659 -0.244601 -0.240191 0.254401 0.214944 0.239727 0.239710 0.216010 0.209795 0.260095 0.254362 0.217820 0.274222 0.326058 0.238001 0.254536 0.215507 0.244317 0.226748 0.224375 0.217941 0.260368 0.224846 0.287504 0.224380 0.228524 0.226129 0.226232 0.229230 0.228258</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O N C C C C C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.213169 -0.257471 -0.255967 -0.199218 -0.007611 -0.003079 0.002190 0.023224 -0.000991 0.018527 0.338681 -0.200363 0.527879 -0.185097 -0.234756 0.242183 -0.097892 0.204876 -0.015570 0.060626 0.414716 0.379825 -0.171608 -0.074749 -0.158560 -0.120886 0.004876 0.000872 -0.002758 0.008573 -0.015372 -0.011933</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.53809087e-01 1.04539437e+00 4.47163941e-01</array>
                  </module>
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                  <module cmlx:templateRef="l716.polarizability">
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                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.25604962e+02 4.14620300e+00 2.85804889e+02 -8.35450558e+00 2.46419755e+01 2.21446640e+02</array>
                  </module>
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               <property dictRef="cc:frequencies">
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                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
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                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                        id="a56"
                        x3="-7.595695"
                        y3="4.685671"
                        z3="1.340495"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-6.821861"
                        y3="0.523328"
                        z3="2.325107"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-0.70001"
                        y3="-4.023673"
                        z3="-4.40825"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-8.411896"
                        y3="2.464766"
                        z3="2.192781"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a33" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a34" order="S"/>
                  <bond atomRefs2="a6 a35" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a8 a38" order="S"/>
                  <bond atomRefs2="a8 a39" order="S"/>
                  <bond atomRefs2="a9 a41" order="S"/>
                  <bond atomRefs2="a9 a40" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a26" 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 a30" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a55" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a57" order="S"/>
                  <bond atomRefs2="a31 a58" order="S"/>
                  <bond atomRefs2="a32 a59" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">398.3044999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C28H27NO3/c30-28-24-13-15-29(16-14-24)25(28)17-23-11-12-26(31-19-21-7-3-1-4-8-21)27(18-23)32-20-22-9-5-2-6-10-22/h1-12,17-18,24H,13-16,19-20H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,31,29,30,27,28,25,26,23,24,15,17,6,7,8,9,12,14,20,19,22,21,13,5,11,18,16,10,4,1,3,2/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,21.3,22.3,23.3,25.3,26.3,27.3,28.3,30.1/rA:59O1OONCCCCCC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s1s5;s4s10;s11;s12;s13;s13;s2s14;s15;s3s16s17;s2;s3;s19;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27s28;s29s30;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s14;s15;s17;s19;s19;s20;s20;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
