<?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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000214128</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,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"
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                        x3="-0.19875"
                        y3="1.82973"
                        z3="0.65886"/>
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                        id="a2"
                        x3="0.31654"
                        y3="1.01537"
                        z3="-1.37477"/>
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                        id="a3"
                        x3="-4.28647"
                        y3="0.60439"
                        z3="-0.3453"/>
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                        x3="1.35088"
                        y3="-0.00108"
                        z3="0.63415"/>
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                        id="a5"
                        x3="-2.5497"
                        y3="2.22666"
                        z3="0.33076"/>
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                        x3="-1.15677"
                        y3="2.79328"
                        z3="0.06203"/>
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                        x3="-2.88392"
                        y3="1.05721"
                        z3="-0.61041"/>
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                        x3="0.88143"
                        y3="-1.43393"
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                        z3="0.12801"/>
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                        x3="0.46489"
                        y3="0.97373"
                        z3="-0.17335"/>
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                        id="a11"
                        x3="1.18795"
                        y3="0.26544"
                        z3="2.13749"/>
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                        id="a12"
                        x3="-4.89723"
                        y3="-0.03651"
                        z3="-1.5467"/>
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                        x3="-4.35975"
                        y3="-0.26065"
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                        x3="-0.87015"
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                        z3="-1.23563"/>
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                        z3="-0.88653"/>
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                        x3="-3.31533"
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                        z3="0.21682"/>
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                        z3="-1.0256"/>
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                        z3="-0.48695"/>
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                        z3="-1.66718"/>
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                        z3="2.73514"/>
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                        id="a36"
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                        z3="1.66805"/>
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                        z3="0.70792"/>
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                        id="a39"
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                        z3="1.89208"/>
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                        id="a41"
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                        id="a42"
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                        z3="0.78529"/>
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                        z3="-0.06708"/>
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                        z3="2.03277"/>
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                        y3="-1.11177"
                        z3="-2.3736"/>
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                        y3="-2.09151"
                        z3="-1.30444"/>
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                        z3="-2.93588"/>
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                        id="a49"
                        x3="-6.25356"
                        y3="0.65356"
                        z3="1.44558"/>
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                        id="a50"
                        x3="-5.84476"
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                        z3="2.37546"/>
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                        id="a51"
                        x3="-6.43394"
                        y3="-0.94122"
                        z3="0.71249"/>
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                        id="a52"
                        x3="2.0729"
                        y3="-4.63101"
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                        id="a53"
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                        y3="-0.02066"
                        z3="-2.79575"/>
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                        id="a54"
                        x3="-1.9126"
                        y3="-3.23699"
                        z3="-0.38403"/>
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                        id="a55"
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                        y3="1.06574"
                        z3="1.13346"/>
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                        id="a56"
                        x3="-0.29731"
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                        z3="-0.12195"/>
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                        id="a57"
                        x3="6.3832"
                        y3="0.6654"
                        z3="-1.27891"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a53" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a55" order="S"/>
                  <bond atomRefs2="a25 a56" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
               </bondArray>
               <formula concise="C23H31NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">322.25159999999977</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/C23H31NO2/c1-5-24(6-2)18-17-19(3)26-22(25)23(4,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,19H,5-6,17-18H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,14,11,12,13,25,26,21,23,22,24,15,17,16,18,5,7,6,8,9,10,4,3,2,1/E:(1,2)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.3,21.3,22.3,25.1/rA:57OO1NCCCCC3C3C3CCCCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s3s5;s4;s4;s1s2s4;s4;s3;s3;s6;s8;s9;s8;s9;s12;s13;s15;s16;s17;s18;s21s23;s22s24;s5;s5;s6;s7;s7;s11;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;/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-3807.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=000214128.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,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">000214128</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
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                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 1 2 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 21 22 22 23 23 24 24 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">6 10 10 7 12 13 8 9 10 11 6 7 27 28 14 29 30 31 15 17 16 18 32 33 34 19 35 36 20 37 38 39 40 41 21 42 22 43 23 44 24 45 46 47 48 49 50 51 25 52 26 53 25 54 26 55 56 57</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.4841 1.3659 1.2113 1.4975 1.4924 1.5004 1.5292 1.5267 1.5451 1.5354 1.5276 1.5379 1.1095 1.1094 1.519 1.114 1.1201 1.1124 1.4035 1.4021 1.4072 1.4 1.0956 1.098 1.0993 1.5315 1.1134 1.1133 1.5294 1.114 1.1118 1.098 1.0982 1.096 1.397 1.0905 1.3946 1.0947 1.3974 1.0991 1.4 1.0886 1.096 1.0953 1.0955 1.0985 1.0945 1.0955 1.3985 1.089 1.3998 1.089 1.3978 1.0889 1.3962 1.0886 1.0879 1.0881</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="103">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="103">6 7 7 12 8 8 8 9 9 10 6 6 6 7 7 27 1 1 1 5 5 14 3 3 3 5 5 30 4 4 15 4 4 16 1 1 2 4 4 4 32 32 33 3 3 3 19 19 35 3 3 3 20 20 37 6 6 6 39 39 40 8 8 21 9 9 22 8 8 23 9 9 24 12 12 12 46 46 47 13 13 13 49 49 50 15 15 25 16 16 26 17 17 25 18 18 26 21 21 23 22 22 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="103">1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="103">10 12 13 13 9 10 11 10 11 11 7 27 28 27 28 28 5 14 29 14 29 29 5 30 31 30 31 31 15 17 17 16 18 18 2 4 4 32 33 34 33 34 34 19 35 36 35 36 36 20 37 38 37 38 38 39 40 41 40 41 41 21 42 42 22 43 43 23 44 44 24 45 45 46 47 48 47 48 48 49 50 51 50 51 51 25 52 52 26 53 53 25 54 54 26 55 55 23 56 56 24 57 57</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="103">118.3921 111.7562 111.3753 112.892 111.0051 109.1506 107.0496 106.055 113.586 109.9586 111.8735 110.2061 109.8736 109.3901 110.1352 105.1473 106.0848 103.4444 108.1851 113.6366 112.6171 112.1114 108.9743 113.0158 109.2957 109.9651 109.5405 105.9794 119.4926 121.0933 119.3492 118.5561 122.2837 119.1587 121.5519 110.8282 127.6109 111.4948 111.5574 110.8117 108.8557 107.5552 106.3494 116.3401 107.1585 107.3159 109.8013 109.7207 105.9782 110.2308 108.0275 112.7468 109.0526 110.0657 106.5738 111.6445 111.0511 111.4522 106.6929 107.9113 107.8727 120.2242 120.0724 119.7025 120.4679 119.5396 119.9856 120.254 120.7667 118.977 120.2306 120.9717 118.7976 111.9797 111.7381 110.8964 107.516 107.1298 107.3322 110.8895 110.998 111.971 107.8819 107.069 107.839 120.2519 119.7632 119.9848 120.1227 119.8276 120.0496 120.2537 119.7235 120.0227 120.3639 119.6168 120.0192 119.6643 120.1452 120.1905 119.6556 120.1001 120.2441</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="103">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="143">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="143">10 10 10 6 6 12 12 12 13 13 13 7 7 7 13 13 13 7 7 7 12 12 12 9 9 10 10 11 11 8 8 10 10 11 11 8 8 9 9 11 11 8 8 8 9 9 9 10 10 10 7 7 7 27 27 27 28 28 28 6 6 6 27 27 27 28 28 28 1 1 1 5 5 5 29 29 29 4 4 17 17 4 4 15 15 4 4 18 18 4 4 16 16 3 3 3 35 35 35 36 36 36 3 3 3 37 37 37 38 38 38 8 8 42 42 9 9 43 43 8 8 44 44 9 9 45 45 15 15 52 52 16 16 53 53 17 17 54 54 18 18 55 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="143">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="143">6 6 6 10 10 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="143">5 14 29 2 4 5 30 31 5 30 31 19 35 36 19 35 36 20 37 38 20 37 38 15 17 15 17 15 17 16 18 16 18 16 18 1 2 1 2 1 2 32 33 34 32 33 34 32 33 34 1 14 29 1 14 29 1 14 29 3 30 31 3 30 31 3 30 31 39 40 41 39 40 41 39 40 41 21 42 21 42 23 44 23 44 22 43 22 43 24 45 24 45 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 25 52 25 52 26 53 26 53 25 54 25 54 26 55 26 55 23 56 23 56 24 57 24 57 21 56 21 56 22 57 22 57</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="143">102.7131 -137.422 -18.3513 2.2396 -176.749 153.7395 -83.689 34.062 -78.9619 43.6095 161.3605 61.6971 -61.5657 -175.0208 -64.7793 171.9579 58.5027 162.228 43.163 -74.3356 -71.0927 169.8423 52.3437 37.9518 -144.998 154.4993 -28.4505 -86.5244 90.5258 59.0934 -120.4502 -59.3418 121.1146 179.7798 0.2361 118.6207 -60.2913 -121.7235 59.3645 1.4708 -177.4412 61.138 -176.9209 -58.6296 -61.7501 60.191 178.4823 179.5904 -58.4685 59.8228 -76.343 170.6821 41.8206 161.721 48.7461 -80.1153 46.3099 -66.665 164.4736 -176.7918 58.8203 -57.2662 -54.3888 -178.7767 65.1368 60.7043 -63.6836 -179.7701 -58.1412 60.7969 -178.9005 56.4142 175.3523 -64.3451 -174.4673 -55.5292 64.7734 177.6397 -2.7127 0.5376 -179.8148 -177.6827 2.8833 -0.6283 179.9376 -179.3778 1.5791 0.1804 -178.8627 179.3335 -0.7655 -0.2075 179.6935 -61.214 59.4723 179.1768 60.666 -178.6477 -58.9433 176.761 -62.5526 57.1518 -48.6411 -168.5435 70.8804 69.7973 -50.1051 -170.6812 -173.6237 66.4738 -54.1022 -0.1912 179.728 -179.8401 0.0791 0.0117 -179.8272 179.0505 -0.7883 0.3733 -179.5271 179.8174 -0.083 0.0435 179.9628 -179.8596 0.0596 -0.0695 179.8525 -179.9885 -0.0665 -0.1773 179.9829 179.6612 -0.1786 -0.0212 -179.9432 179.8788 -0.0431 0.1501 179.9896 -179.7689 0.0707</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="143">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">314</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">342</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 23871 NPrTT= 119955 LenC2= 20650 LenP2D= 62791.</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= 322 RedAO= T EigKep= 6.66D-04 NBF= 322</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322</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 20 out of a maximum of 314</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="304">2.86156 2.62961 2.36929 2.80623 2.81042 2.80786 2.92910 2.94128 2.93787 2.93748 2.90860 2.92023 2.09241 2.09167 2.89212 2.09089 2.11462 2.09094 2.67862 2.67993 2.68610 2.67541 2.08670 2.08102 2.08455 2.93813 2.09166 2.08890 2.91051 2.08918 2.11808 2.08710 2.08503 2.08853 2.66974 2.07037 2.66406 2.07039 2.66784 2.07066 2.67398 2.06705 2.08965 2.08902 2.08995 2.08742 2.08912 2.08776 2.67042 2.07116 2.67487 2.07083 2.67145 2.07145 2.66816 2.07122 2.07080 2.07090 2.05788 1.97097 1.96580 2.00354 1.94736 1.92662 1.86964 1.81589 1.96630 1.93915 1.98227 1.89044 1.89268 1.88699 1.93773 1.86995 1.88916 1.84490 1.86321 1.98520 1.92924 1.94521 1.96591 1.95358 1.88617 1.90284 1.89318 1.85805 2.09557 2.11530 2.06587 2.07836 2.13564 2.06917 2.15135 1.94778 2.18279 1.91520 1.95149 1.91743 1.91418 1.88192 1.88208 2.03536 1.86961 1.88829 1.90232 1.90603 1.85380 1.98161 1.87239 1.95334 1.88925 1.90933 1.85190 1.93471 1.93381 1.91880 1.89271 1.89117 1.89149 2.10997 2.08755 2.08564 2.10809 2.07960 2.09547 2.10993 2.09436 2.07872 2.10694 2.10023 2.07601 1.94373 1.95059 1.91953 1.88814 1.87943 1.87981 1.92396 1.91961 1.96083 1.89342 1.88970 1.87441 2.09935 2.08814 2.09569 2.09930 2.08838 2.09551 2.09969 2.08854 2.09495 2.09998 2.08745 2.09576 2.08154 2.10113 2.10051 2.08288 2.10028 2.10002 1.82124 -2.32893 -0.25589 -0.01993 3.07022 2.66270 -1.46892 0.57159 -1.31590 0.83566 2.87617 1.16841 -0.96727 -2.95918 -1.11744 3.03007 1.03815 2.95789 0.87137 -1.15317 -1.03695 -3.12347 1.13517 0.61865 -2.64672 2.62877 -0.63660 -1.54092 1.47689 0.97597 -2.17304 -1.10126 2.03292 3.07983 -0.06918 2.52872 -0.66543 -1.66313 1.42590 0.45714 -2.73701 1.06155 -3.09364 -1.00463 -1.08634 1.04166 3.13067 -3.11608 -0.98808 1.10093 -1.12536 3.11316 0.90950 3.06134 1.01667 -1.18698 1.03759 -1.00708 3.07245 -3.01757 1.08604 -0.93051 -0.91913 -3.09870 1.16793 1.12735 -1.05223 -3.06878 -1.07087 1.03144 3.12179 0.99934 3.10164 -1.09119 -3.08862 -0.98631 1.10404 3.02824 -0.12117 0.00696 3.14073 -3.02905 0.13313 -0.00919 -3.13019 3.13572 0.00215 0.00126 -3.13231 -3.13813 0.00526 -0.00392 3.13948 -1.03539 1.07870 -3.11751 1.08313 -3.08596 -0.99898 3.10136 -1.06774 1.01924 -0.91516 -3.00222 1.19410 1.16173 -0.92533 -3.01220 -3.11087 1.08526 -1.00161 -0.00191 3.13854 -3.13569 0.00476 0.00182 -3.13997 3.13532 -0.00647 0.00638 -3.13156 3.12757 -0.01038 0.00353 -3.13804 -3.13984 0.00177 -0.00108 3.13705 -3.14153 -0.00339 -0.00225 3.13968 3.13954 -0.00172 -0.00113 -3.13926 3.13680 -0.00133 -0.00040 3.14086 3.14117 -0.00076</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000012 0.000003 0.002640 0.000564</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">-7.822747e-09</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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 1 2 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 21 22 22 23 23 24 24 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">6 10 10 7 12 13 8 9 10 11 6 7 27 28 14 29 30 31 15 17 16 18 32 33 34 19 35 36 20 37 38 39 40 41 21 42 22 43 23 44 24 45 46 47 48 49 50 51 25 52 26 53 25 54 26 55 56 57</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.5143 1.3915 1.2538 1.485 1.4872 1.4859 1.55 1.5565 1.5547 1.5544 1.5392 1.5453 1.1073 1.1069 1.5304 1.1065 1.119 1.1065 1.4175 1.4182 1.4214 1.4158 1.1042 1.1012 1.1031 1.5548 1.1069 1.1054 1.5402 1.1055 1.1208 1.1044 1.1034 1.1052 1.4128 1.0956 1.4098 1.0956 1.4118 1.0957 1.415 1.0938 1.1058 1.1055 1.106 1.1046 1.1055 1.1048 1.4131 1.096 1.4155 1.0958 1.4137 1.0962 1.4119 1.096 1.0958 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="103">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="103">6 7 7 12 8 8 8 9 9 10 6 6 6 7 7 27 1 1 1 5 5 14 3 3 3 5 5 30 4 4 15 4 4 16 1 1 2 4 4 4 32 32 33 3 3 3 19 19 35 3 3 3 20 20 37 6 6 6 39 39 40 8 8 21 9 9 22 8 8 23 9 9 24 12 12 12 46 46 47 13 13 13 49 49 50 15 15 25 16 16 26 17 17 25 18 18 26 21 21 23 22 22 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="103">1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="103">10 12 13 13 9 10 11 10 11 11 7 27 28 27 28 28 5 14 29 14 29 29 5 30 31 30 31 31 15 17 17 16 18 18 2 4 4 32 33 34 33 34 34 19 35 36 35 36 36 20 37 38 37 38 38 39 40 41 40 41 41 21 42 42 22 43 43 23 44 44 24 45 45 46 47 48 47 48 48 49 50 51 50 51 51 25 52 52 26 53 53 25 54 54 26 55 55 23 56 56 24 57 57</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="103">117.9087 112.9289 112.6318 114.7954 111.5755 110.3867 107.1217 104.0429 112.6636 111.1035 113.5744 108.3148 108.4448 108.1156 111.0237 107.14 108.2398 105.7045 106.7545 113.745 110.537 111.4526 112.6376 111.9316 108.0702 109.0264 108.4696 106.4587 120.0667 121.1985 118.3653 119.0801 122.3639 118.5546 123.264 111.5986 125.0654 109.7324 111.813 109.8612 109.6743 107.8256 107.8349 116.6172 107.1231 108.1895 108.9961 109.2058 106.2144 113.5378 107.2809 111.9179 108.2458 109.3964 106.1059 110.8512 110.799 109.9395 108.4444 108.3556 108.374 120.8925 119.6074 119.4985 120.7844 119.1524 120.0616 120.8901 119.9979 119.1017 120.7191 120.3343 118.9466 111.3666 111.7633 109.981 108.1812 107.6833 107.7049 110.2346 109.9861 112.3471 108.4854 108.2715 107.3957 120.2838 119.6421 120.074 120.2812 119.6555 120.0633 120.3033 119.6643 120.0321 120.3197 119.6021 120.0782 119.2632 120.3859 120.3506 119.3406 120.337 120.3224</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="103">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="142">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="142">10 10 10 6 6 12 12 12 13 13 13 7 7 7 13 13 13 7 7 7 12 12 12 9 9 10 10 11 11 8 8 10 10 11 11 8 8 9 9 11 11 8 8 8 9 9 9 10 10 10 7 7 7 27 27 27 28 28 28 6 6 6 27 27 27 28 28 28 1 1 1 5 5 5 29 29 29 4 4 17 17 4 4 15 15 4 4 18 18 4 4 16 16 3 3 3 35 35 35 36 36 36 3 3 3 37 37 37 38 38 38 8 8 42 42 9 9 43 43 8 8 44 44 9 9 45 45 15 15 52 52 16 16 53 53 17 17 54 54 18 18 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="142">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="142">6 6 6 10 10 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="142">5 14 29 2 4 5 30 31 5 30 31 19 35 36 19 35 36 20 37 38 20 37 38 15 17 15 17 15 17 16 18 16 18 16 18 1 2 1 2 1 2 32 33 34 32 33 34 32 33 34 1 14 29 1 14 29 1 14 29 3 30 31 3 30 31 3 30 31 39 40 41 39 40 41 39 40 41 21 42 21 42 23 44 23 44 22 43 22 43 24 45 24 45 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 25 52 25 52 26 53 26 53 25 54 25 54 26 55 26 55 23 56 23 56 24 57 24 57 21 56 21 56 22 57 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="142">104.3491 -133.4378 -14.6607 -1.1452 175.9089 152.5384 -84.1847 32.7287 -75.4174 47.8595 164.773 66.9564 -55.4126 -169.5409 -64.0138 173.6172 59.4889 169.4651 49.9162 -66.0817 -59.4214 -178.9703 65.0318 35.453 -151.6403 150.6241 -36.4691 -88.2841 84.6226 55.917 -124.5083 -63.0987 116.476 176.4606 -3.9647 144.8789 -38.1307 -95.297 81.6935 26.1881 -156.8214 60.817 -177.2573 -57.5654 -62.2494 59.6763 179.3682 -178.5456 -56.6198 63.0721 -64.4867 178.363 52.1017 175.395 58.2448 -68.0166 59.4415 -57.7087 176.0299 -172.9025 62.2166 -53.3241 -52.6715 -177.5524 66.9069 64.582 -60.2989 -175.8396 -61.3562 59.0971 178.8653 57.2568 177.7101 -62.5217 -176.9651 -56.5118 63.2564 173.5047 -6.9433 0.3989 179.9509 -173.5512 7.6292 -0.527 -179.3466 179.6642 0.1219 0.0732 -179.4691 -179.8015 0.3 -0.2246 179.8768 -59.3208 61.8073 -178.6162 62.0661 -176.8058 -57.2293 177.7012 -61.1706 58.4059 -52.4336 -172.0135 68.4174 66.5639 -53.016 -172.585 -178.2381 62.182 -57.387 -0.1091 179.8249 -179.6616 0.2724 0.1032 -179.9077 179.6413 -0.3696 0.3662 -179.4252 179.1962 -0.5952 0.2013 -179.7969 -179.8987 0.103 -0.0626 179.7398 -179.9964 -0.1939 -0.1288 179.8913 179.8821 -0.0977 -0.0645 -179.867 179.7261 -0.0764 -0.022 179.9579 179.9763</array>
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                               delimiter="|"
                               dictRef="g:deriv"
                               size="142">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.198753"
                                 y3="1.829732"
                                 z3="0.658856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.316539"
                                 y3="1.015365"
                                 z3="-1.374771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.286471"
                                 y3="0.604385"
                                 z3="-0.345303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.350876"
                                 y3="-0.001075"
                                 z3="0.634153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.549703"
                                 y3="2.226663"
                                 z3="0.330763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.156768"
                                 y3="2.793278"
                                 z3="0.062026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.883918"
                                 y3="1.057208"
                                 z3="-0.610407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.881429"
                                 y3="-1.433932"
                                 z3="0.379361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.776303"
                                 y3="0.205959"
                                 z3="0.128007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.464887"
                                 y3="0.973732"
                                 z3="-0.173348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.187946"
                                 y3="0.265435"
                                 z3="2.13749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.897233"
                                 y3="-0.036507"
                                 z3="-1.546699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.359752"
                                 y3="-0.260647"
                                 z3="0.878387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.870146"
                                 y3="4.084671"
                                 z3="0.808657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.787374"
                                 y3="-2.495156"
                                 z3="0.531077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.044599"
                                 y3="-0.014646"
                                 z3="-1.235628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.454343"
                                 y3="-1.71158"
                                 z3="0.056221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.820843"
                                 y3="0.596904"
                                 z3="0.974155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.209734"
                                 y3="-1.303293"
                                 z3="-2.064538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.801947"
                                 y3="-0.345697"
                                 z3="1.380352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.36263"
                                 y3="-3.813651"
                                 z3="0.350286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.335087"
                                 y3="0.150109"
                                 z3="-1.738114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.874949"
                                 y3="-3.031716"
                                 z3="-0.125668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.115319"
                                 y3="0.760858"
                                 z3="0.466663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.031038"
                                 y3="-4.086027"
                                 z3="0.020803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.37644"
                                 y3="0.537232"
                                 z3="-0.886534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.315325"
                                 y3="3.02159"
                                 z3="0.216815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.626342"
                                 y3="1.899796"
                                 z3="1.38817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.931617"
                                 y3="2.878917"
                                 z3="-1.025604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.12889"
                                 y3="0.239137"
                                 z3="-0.486948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.800056"
                                 y3="1.394421"
                                 z3="-1.66718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.801017"
                                 y3="-0.418145"
                                 z3="2.735135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.454793"
                                 y3="1.2989"
                                 z3="2.395275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.141975"
                                 y3="0.129494"
                                 z3="2.447143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.925351"
                                 y3="0.732982"
                                 z3="-2.350916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.959365"
                                 y3="-0.259982"
                                 z3="-1.299122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.726712"
                                 y3="0.204842"
                                 z3="1.668052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.954352"
                                 y3="-1.281737"
                                 z3="0.707919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.001039"
                                 y3="3.963693"
                                 z3="1.892079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.166807"
                                 y3="4.409919"
                                 z3="0.650564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.530736"
                                 y3="4.894136"
                                 z3="0.477641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.828386"
                                 y3="-2.292854"
                                 z3="0.785286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.228802"
                                 y3="-0.302332"
                                 z3="-1.90656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.183619"
                                 y3="-0.898617"
                                 z3="-0.067082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.645486"
                                 y3="0.780272"
                                 z3="2.032768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.175825"
                                 y3="-1.111765"
                                 z3="-2.373604">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.185938"
                                 y3="-2.09151"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.737634"
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                              </property>
                           </atom>
                           <atom elementType="H"
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                                 x3="-6.253557"
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                                 z3="1.445577">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.84476"
                                 y3="-0.799461"
                                 z3="2.375462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.433936"
                                 y3="-0.941216"
                                 z3="0.712486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="2.072903"
                                 y3="-4.631012"
                                 z3="0.465497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="4.53044"
                                 y3="-0.020656"
                                 z3="-2.79575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-1.912597"
                                 y3="-3.236985"
                                 z3="-0.384033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="5.919961"
                                 y3="1.065741"
                                 z3="1.133458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-0.297312"
                                 y3="-5.113338"
                                 z3="-0.121945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="6.383199"
                                 y3="0.665397"
                                 z3="-1.278912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a20 a49" order="S"/>
                           <bond atomRefs2="a20 a51" order="S"/>
                           <bond atomRefs2="a20 a50" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a52" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a53" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a54" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a55" order="S"/>
                           <bond atomRefs2="a25 a56" order="S"/>
                           <bond atomRefs2="a26 a57" order="S"/>
                        </bondArray>
                        <formula concise="C23H31NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">322.25159999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H31NO2/c1-5-24(6-2)18-17-19(3)26-22(25)23(4,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,19H,5-6,17-18H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,14,11,12,13,25,26,21,23,22,24,15,17,16,18,5,7,6,8,9,10,4,3,2,1/E:(1,2)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.3,21.3,22.3,25.1/rA:57OO1NCCCCC3C3C3CCCCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s3s5;s4;s4;s1s2s4;s4;s3;s3;s6;s8;s9;s8;s9;s12;s13;s15;s16;s17;s18;s21s23;s22s24;s5;s5;s6;s7;s7;s11;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3030740 0.1330694 0.1078789</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="226">-0.04671 -0.03640 -0.03204 -0.02409 -0.01874 0.05536 0.06694 0.07129 0.08682 0.08908 0.09333 0.09951 0.10335 0.10563 0.10667 0.11333 0.11919 0.12008 0.12119 0.13019 0.13416 0.13794 0.14034 0.14364 0.14505 0.14704 0.15008 0.15308 0.15852 0.16073 0.16384 0.16816 0.16982 0.17345 0.17489 0.17859 0.18354 0.18719 0.19153 0.19530 0.19689 0.20369 0.20827 0.21072 0.21629 0.22005 0.22084 0.22273 0.22831 0.23618 0.24163 0.24330 0.24796 0.25198 0.25503 0.25960 0.26067 0.26293 0.26812 0.27469 0.27655 0.28240 0.28808 0.29441 0.29760 0.30496 0.30824 0.31170 0.32011 0.32193 0.32822 0.33669 0.34237 0.34452 0.34608 0.35248 0.35521 0.35868 0.37075 0.37231 0.37712 0.38017 0.38129 0.38373 0.38788 0.38977 0.39185 0.40124 0.40560 0.40837 0.41405 0.41719 0.42151 0.42822 0.42885 0.43661 0.44044 0.44410 0.45330 0.45708 0.46229 0.46924 0.47407 0.48473 0.48746 0.49282 0.50155 0.50340 0.50720 0.51382 0.52706 0.53437 0.54627 0.54646 0.55471 0.56148 0.57934 0.58768 0.59416 0.60539 0.62853 0.63373 0.63676 0.63984 0.64771 0.66039 0.66232 0.68195 0.69652 0.70137 0.72244 0.73188 0.74362 0.75513 0.76660 0.79707 0.81619 0.82933 0.85499 0.86270 0.87817 0.88530 0.89284 0.91414 0.91623 0.92975 0.93340 0.93699 0.94897 0.95176 0.95358 0.96205 0.97228 0.97432 0.99113 1.00326 1.00825 1.02698 1.02822 1.04219 1.05769 1.06787 1.07294 1.08023 1.08855 1.08992 1.09857 1.10362 1.10757 1.11516 1.12487 1.13388 1.14088 1.15356 1.15543 1.16389 1.16734 1.17463 1.18243 1.20426 1.22611 1.23715 1.26306 1.27622 1.29445 1.31914 1.33488 1.34882 1.39118 1.39878 1.44600 1.46262 1.47721 1.49038 1.52116 1.52750 1.54715 1.64286 1.78466 1.86018 22.30040 22.39792 22.48230 22.50420 22.52831 22.56471 22.57001 22.57552 22.58413 22.59100 22.62878 22.64411 22.64882 22.65506 22.66673 22.67740 22.69473 22.69580 22.70761 22.72342 22.78929 22.80699 22.82219 31.55450 41.56147 41.60161</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.516807"
                                 y3="0.73454"
                                 z3="1.299372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.679698"
                                 y3="-1.523533"
                                 z3="-1.251872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.339578"
                                 y3="0.611798"
                                 z3="1.420544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.112319"
                                 y3="-4.098323"
                                 z3="-0.15456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.540162"
                                 y3="0.663001"
                                 z3="-1.327278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.2333"
                                 y3="-3.726842"
                                 z3="-0.709973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.811854"
                                 y3="1.236637"
                                 z3="1.029164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.867085"
                                 y3="-4.606002"
                                 z3="-0.588827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.329433"
                                 y3="1.203676"
                                 z3="-0.284059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.089785"
                                 y3="3.182188"
                                 z3="-0.335497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.60185"
                                 y3="2.420926"
                                 z3="1.199403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.823868"
                                 y3="2.525872"
                                 z3="-1.322828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.423005"
                                 y3="0.187646"
                                 z3="0.013141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.790103"
                                 y3="0.985675"
                                 z3="-1.538126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.581167"
                                 y3="-0.994895"
                                 z3="2.594429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.917988"
                                 y3="0.67385"
                                 z3="2.432172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.126066"
                                 y3="-0.740615"
                                 z3="2.144286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.830208"
                                 y3="0.396824"
                                 z3="-2.277748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.184816"
                                 y3="0.057902"
                                 z3="-1.191237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.317443"
                                 y3="1.271455"
                                 z3="1.789875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.441723"
                                 y3="-0.470896"
                                 z3="1.451066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.622248"
                                 y3="4.069354"
                                 z3="1.369032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.581715"
                                 y3="4.114512"
                                 z3="0.043622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.049456"
                                 y3="4.811009"
                                 z3="-0.204976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.227014"
                                 y3="-2.345967"
                                 z3="0.483554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.641193"
                                 y3="-0.252106"
                                 z3="-1.867339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.950972"
                                 y3="-1.691057"
                                 z3="-0.512494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.137463"
                                 y3="0.772731"
                                 z3="2.324609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.589157"
                                 y3="-1.648413"
                                 z3="-1.3857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.967608"
                                 y3="-2.004518"
                                 z3="-0.299075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.183437"
                                 y3="-2.070586"
                                 z3="-2.070477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.739921"
                                 y3="1.587156"
                                 z3="1.091034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.529864"
                                 y3="0.502782"
                                 z3="2.504088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.902971"
                                 y3="-0.186125"
                                 z3="0.904327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="2.974274"
                                 y3="-4.768061"
                                 z3="-0.055984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="4.929391"
                                 y3="0.633311"
                                 z3="-2.351231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-1.203845"
                                 y3="-4.106308"
                                 z3="-1.050017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="5.412751"
                                 y3="1.652253"
                                 z3="1.846166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="0.756181"
                                 y3="-5.668691"
                                 z3="-0.832173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="6.332122"
                                 y3="1.593148"
                                 z3="-0.493497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a20 a50" order="S"/>
                           <bond atomRefs2="a20 a51" order="S"/>
                           <bond atomRefs2="a20 a49" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a52" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a53" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a54" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a55" order="S"/>
                           <bond atomRefs2="a25 a56" order="S"/>
                           <bond atomRefs2="a26 a57" order="S"/>
                        </bondArray>
                        <formula concise="C23H31NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">322.25159999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H31NO2/c1-5-24(6-2)18-17-19(3)26-22(25)23(4,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,19H,5-6,17-18H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,14,11,12,13,25,26,21,23,22,24,15,17,16,18,5,7,6,8,9,10,4,3,2,1/E:(1,2)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.3,21.3,22.3,25.1/rA:57OO1NCCCCC3C3C3CCCCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s3s5;s4;s4;s1s2s4;s4;s3;s3;s6;s8;s9;s8;s9;s12;s13;s15;s16;s17;s18;s21s23;s22s24;s5;s5;s6;s7;s7;s11;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2794164 0.1255843 0.0971662</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= 310 311 311 312 312 MxSgAt= 57 MxSgA2= 57.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 23871 NPrTT= 119955 LenC2= 20303 LenP2D= 61305.</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= 322 RedAO= T EigKep= 7.70D-04 NBF= 322</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322</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= 306 306 306 307 307 MxSgAt= 57 MxSgA2= 57.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1098.19437342413</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1098.29743008383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.103056659700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1098.57736907022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.279938986391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1097.14672080377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.430648266452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1098.57368011676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.426959312994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1098.73698950058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.163309383816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1098.73791677074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000927270168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1098.73856320815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000646437405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1098.73868651200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000123303847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1098.73869649158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009979584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1098.73875928100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062789418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1098.73876921477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009933769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1098.73876613211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003082655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1098.73876969286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003560749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1098.73876983006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000137195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1098.73876983284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1098.73876983295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1098.73876983305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1098.73876983306</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">-1098.73876983</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">1.094089994596e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.393401264324e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.782007767029e+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=      333580 IEndB=      333580 NGot=   402653184 MDV=   402440251</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402440251 LenY=   402336126</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">-2.14881518e-01 -1.03755158e-02 4.42713553e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="57">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="57">8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000546740 0.003391608 0.015045763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002234693 -0.004395031 -0.065974323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011218806 -0.008471693 -0.002235306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003719980 0.004157320 0.002231590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004781892 0.002494825 -0.003661979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000611917 0.008271994 0.004192488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008829819 0.003199428 0.001219056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002507933 0.005069989 -0.004187069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004830813 -0.000484029 0.001377121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006920862 -0.005665494 0.047248754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001480738 0.004213017 0.008794345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010986104 0.009234731 0.001502099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001262498 0.011320088 -0.000189848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002152708 0.007990243 0.000401707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006209861 0.000422444 0.002414992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006184320 -0.003730505 -0.008064966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006139315 0.004763117 -0.000093697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000016163 0.001826936 0.007511082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002611119 -0.003238990 -0.002248200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002154754 -0.000045564 0.002339109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006398222 -0.007134819 0.002011380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001089580 -0.001346180 -0.008930519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009232936 -0.001401123 -0.001438593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007238792 0.002834588 0.006266822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003376094 -0.009707321 -0.001515254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010021746 0.001344236 -0.003891457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001493411 -0.001745113 -0.003534441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003870479 0.001701907 -0.001401424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003027932 -0.000411141 0.004853478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007737036 0.006656241 -0.002125873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002010025 -0.000770467 0.003606192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004049619 -0.004690026 0.001162951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001769688 0.002659466 0.001250308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001365187 -0.001551264 -0.000598453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000449043 -0.002573890 0.002735158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003978667 0.000963170 -0.002023213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003252365 -0.001966444 -0.004596976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002014186 -0.002414856 -0.000311048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002398856 -0.002613411 0.003833991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003762453 0.000930662 -0.002206348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004024524 0.003671323 -0.002695441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003011533 0.001297406 0.000068849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000649073 -0.000476513 0.000930738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005366604 -0.005333659 0.001641779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001360867 0.000308293 0.003273969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005790365 0.001881195 -0.001617612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000540510 -0.005370006 0.004418880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004003235 -0.001938830 -0.005090831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000936313 0.004406292 0.000040817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000359918 -0.004406553 0.006191244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003389126 -0.004386850 -0.003104858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003073602 -0.003635826 0.000564795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000796584 -0.000801882 -0.004479235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004961210 -0.001199102 -0.001326896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003914023 0.001372158 0.003069313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001654610 -0.005133708 -0.000943331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005146583 0.000657610 -0.001711578</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.065974323</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007564524</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">-1098.75774189841</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1098.75775219282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010294416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1098.75775191850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000274323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1098.75775225746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000338959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1098.75775227806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1098.75775227977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1098.75775228010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1098.75775228016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000064</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">-1098.75775228</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.092980721559e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.275007715905e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.723562566854e+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=      333580 IEndB=      333580 NGot=   402653184 MDV=   402440251</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402440251 LenY=   402336126</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>
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                     <array dataType="xsd:string" dictRef="x:label" size="322">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                     <array dataType="xsd:double" dictRef="g:kineticener" size="322">29.115064 29.116169 22.049514 15.956012 15.959792 15.956550 15.954685 15.954876 15.957955 15.959046 15.959128 15.955476 15.956082 15.954421 15.955660 15.955509 15.955396 15.956317 15.953932 15.953953 15.954261 15.956225 15.955941 15.955408 15.957057 15.957337 2.475028 2.797698 1.711054 1.457183 1.492363 1.488805 1.512513 1.401698 1.510282 1.535187 1.580535 1.630375 1.581087 1.463512 1.525951 1.519720 1.365841 1.508548 1.453365 1.476328 1.508883 1.478491 1.438988 1.381864 0.981587 1.161467 1.158795 1.218480 1.192761 1.361780 1.382422 1.550182 1.347565 1.417621 1.317912 1.241683 1.321790 1.153243 1.266543 1.225028 1.191445 1.067793 1.245573 1.278726 1.156269 1.427799 1.201592 1.251588 1.164935 1.232358 1.060604 1.221884 1.213013 1.220937 1.320642 1.233361 1.357820 1.330029 1.527909 1.424357 1.318468 1.547671 1.469590 2.287313 1.707856 1.144095 1.313798 1.624378 1.357496 1.725137 1.912203 1.354961 1.450024 1.430626 1.840603 1.954243 1.366700 1.117512 1.099644 1.394159 1.306164 1.463446 1.295016 1.126055 1.462434 1.273497 1.297790 1.177094 1.211572 1.231109 1.140886 1.318742 1.150116 1.226985 1.175016 1.139886 1.056200 1.202346 1.238749 1.480459 1.037310 1.212253 1.142663 1.173675 1.319981 1.235173 1.090757 1.415349 1.471485 1.216938 1.142895 1.513872 1.397931 1.294894 1.493100 1.183091 1.316487 1.373273 1.328667 1.256888 1.311417 1.377427 1.345369 1.460706 1.521995 1.314316 1.225771 1.338825 1.382834 1.430154 1.386619 1.479351 1.455380 1.701939 1.507183 1.614579 1.408940 1.498868 1.560311 1.531178 1.531414 1.425390 1.830559 1.729023 1.588832 1.674994 1.436186 1.786468 1.637784 2.054700 1.918998 1.698263 1.747965 2.054713 1.697344 1.805326 1.773508 1.999116 1.906837 2.151966 1.906963 1.869910 1.909007 1.671256 1.971611 1.983981 1.997137 2.026425 1.964135 2.058317 1.761455 2.149651 2.340201 1.873509 2.313384 2.090061 2.166167 2.208218 2.193443 2.217646 2.103455 2.098160 2.073761 1.769052 1.985937 2.084422 2.081494 1.896820 2.142149 2.337334 2.398052 2.268205 2.614429 2.180573 2.968071 2.005220 2.148307 2.000643 1.966451 2.030081 2.894610 2.368702 2.571067 2.412076 2.413908 2.479559 2.515442 2.688902 2.688088 2.598569 2.790792 2.760824 2.814448 2.834764 2.887622 2.823408 2.908874 3.006543 2.832420 2.874452 2.938119 2.950551 2.825192 2.797839 2.918362 2.833613 2.946862 2.864409 2.828842 3.033362 2.872881 2.915529 2.999150 2.703024 2.845933 2.672297 2.615921 2.582004 2.684096 2.653577 2.668978 2.698776 2.820470 2.682808 2.695093 2.660899 2.689040 2.655312 2.648164 2.637226 2.680414 2.647047 2.837922 2.711065 2.769193 2.814277 3.014907 2.801989 2.826903 2.749525 2.837436 3.204829 2.889126 3.297611 3.374049 2.988250 3.107393 3.457677 5.181531 5.468850 57.407583 57.405760 57.409797 57.399767 57.408458 57.407123 57.406852 57.408739 57.406595 57.405017 57.406961 57.390289 57.382353 57.385346 57.383235 57.398815 57.392629 57.390195 57.396710 57.398408 57.403315 57.382693 57.382848 80.071434 105.846380 105.836999</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.092980721559D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT19500.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-25T16:46:33.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="322">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="322">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  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  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="322">1.13235 0.85926 0.94480 0.91307 1.12824 1.10379 1.20823 0.33092 0.28097 0.36212 1.13242 0.85920 0.96806 0.85153 1.14724 1.19051 1.08202 0.38243 0.40545 0.19516 1.15950 0.83077 0.83633 0.77357 0.97392 1.10604 0.90228 0.15306 0.29651 0.05312 1.17425 0.81362 0.71874 0.64315 0.87815 0.86587 0.88408 0.04232 0.05304 -0.00365 1.17428 0.81410 0.72624 0.61829 0.87406 0.89032 0.90676 0.09354 0.14974 0.15190 1.17446 0.81399 0.74712 0.55119 0.80678 0.80043 0.93632 0.02670 -0.01038 0.12048 1.17434 0.81404 0.72861 0.66380 0.81304 0.89529 0.91609 0.05149 0.13022 0.17754 1.17438 0.81382 0.75409 0.39158 0.92170 0.89074 0.78193 -0.20351 -0.15019 0.18020 1.17436 0.81382 0.75010 0.41875 0.88666 0.79212 0.92314 -0.13236 0.19642 -0.20822 1.17455 0.81372 0.80103 0.26350 0.79379 0.81325 0.86616 0.12451 0.09827 0.07098 1.17421 0.81414 0.72405 0.72453 0.93812 0.93550 0.85029 0.26333 0.21412 0.14122 1.17435 0.81421 0.73267 0.61941 0.90106 0.88407 0.83827 0.16360 0.13524 0.11986 1.17434 0.81421 0.73236 0.62111 0.90029 0.89125 0.83316 0.09503 0.14658 0.10012 1.17420 0.81427 0.72625 0.69423 0.93108 0.88577 0.91618 0.23353 0.15852 0.20497 1.17434 0.81397 0.75194 0.54184 0.93876 0.92424 0.77243 0.22006 0.01778 0.24005 1.17435 0.81395 0.75329 0.54324 0.94213 0.76572 0.92346 0.08193 0.21438 0.11843 1.17433 0.81382 0.75284 0.52923 0.91908 0.93955 0.77752 0.10672 0.08200 0.22572 1.17434 0.81398 0.75003 0.55502 0.91822 0.77754 0.94054 0.02662 0.24105 0.23069 1.17420 0.81438 0.72614 0.67324 0.92095 0.89316 0.91546 0.20809 0.15396 0.21930 1.17422 0.81432 0.72701 0.67436 0.87433 0.93217 0.91595 0.13539 0.24179 0.22207 1.17438 0.81409 0.75462 0.52451 0.92207 0.93610 0.76532 0.03505 0.09020 0.23019 1.17438 0.81409 0.75397 0.52762 0.91946 0.76830 0.93750 -0.01516 0.23027 0.15389 1.17437 0.81405 0.75425 0.52316 0.93336 0.92431 0.76813 0.13942 -0.02614 0.24384 1.17437 0.81408 0.75318 0.52310 0.92726 0.77370 0.92370 0.10658 0.24015 0.01454 1.17438 0.81411 0.75415 0.53270 0.91247 0.94040 0.77021 0.00439 0.12752 0.23085 1.17439 0.81413 0.75505 0.52900 0.93468 0.77010 0.91688 0.12566 0.22554 0.00112 0.50779 0.27446 0.51135 0.27922 0.50765 0.25141 0.52197 0.28152 0.51317 0.26690 0.51501 0.26104 0.51270 0.25447 0.51218 0.24394 0.51420 0.26751 0.51515 0.27430 0.51540 0.28363 0.51623 0.29774 0.51133 0.26109 0.51165 0.25416 0.51214 0.27043 0.51774 0.22001 0.51191 0.21243 0.51970 0.30082 0.52117 0.22128 0.51537 0.24324 0.51624 0.27182 0.51243 0.26649 0.51019 0.25512 0.51417 0.27162 0.51651 0.26801 0.51963 0.25071 0.51953 0.25008 0.51987 0.25740 0.52008 0.25264 0.51970 0.24922 0.51980 0.24945</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="57">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="57">O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="57">-0.263755 -0.214019 -0.085109 -0.069566 -0.399218 0.032932 -0.364459 0.445255 0.385219 0.180243 -0.779525 -0.382742 -0.308449 -0.739016 -0.395417 -0.330891 -0.320827 -0.428020 -0.698892 -0.711609 -0.246522 -0.264300 -0.248752 -0.250660 -0.261187 -0.246554 0.217755 0.209429 0.240940 0.196511 0.219932 0.223947 0.232835 0.243874 0.218295 0.210542 0.200967 0.186033 0.227573 0.234189 0.217426 0.262253 0.275665 0.179477 0.257542 0.241383 0.211940 0.221076 0.234691 0.214213 0.215476 0.229663 0.230387 0.222733 0.227278 0.231073 0.230743</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
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               <property>
                  <module cmlx:templateRef="l601.mullik">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="57">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 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="57">-0.279106 -0.242943 -0.086542 -0.047734 -0.376551 0.022409 -0.339562 0.449994 0.357362 0.192134 -0.776935 -0.384786 -0.309478 -0.712386 -0.388238 -0.346572 -0.376254 -0.398099 -0.696755 -0.710329 -0.244501 -0.249484 -0.248942 -0.245026 -0.250102 -0.244574 0.207720 0.204316 0.240546 0.182830 0.218810 0.224981 0.240662 0.236747 0.216906 0.219744 0.206188 0.177670 0.221644 0.236649 0.213765 0.256006 0.275730 0.225283 0.249356 0.229096 0.219834 0.217238 0.228641 0.212511 0.216154 0.224299 0.227664 0.223243 0.224031 0.226810 0.227927</array>
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                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.30132362e-01 2.35409662e-01 5.91426407e-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">-0.3308 0.5984 1.5033</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6514</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-145.4121 -149.5807 -156.9714</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.9902 1.4037 2.1858</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.2426 1.0741 -6.3167 3.9902 1.4037 2.1858</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">117.0852 18.5243 20.4876 24.9899 4.0385 0.9778 26.7786 25.8761 -8.9486 -4.6421</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9920.3677 -3968.6040 -1092.6031 591.1117 -48.9669 202.1159 -137.3818 -15.7296 -195.2827 -2419.8987 -1786.2867 -934.3300 -29.7575 18.2638 130.7710</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                        inline="InChI=1S/C23H31NO2/c1-5-24(6-2)18-17-19(3)26-22(25)23(4,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,19H,5-6,17-18H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,14,11,12,13,25,26,21,23,22,24,15,17,16,18,5,7,6,8,9,10,4,3,2,1/E:(1,2)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.3,21.3,22.3,25.1/rA:57OO1NCCCCC3C3C3CCCCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s3s5;s4;s4;s1s2s4;s4;s3;s3;s6;s8;s9;s8;s9;s12;s13;s15;s16;s17;s18;s21s23;s22s24;s5;s5;s6;s7;s7;s11;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;/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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000214128</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">165</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C23H31NO2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.1566"
                        y3="1.59102"
                        z3="0.45595"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.16018"
                        y3="0.45314"
                        z3="-1.5508"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-4.46543"
                        y3="0.85914"
                        z3="-0.26295"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.29142"
                        y3="-0.3700"
                        z3="0.51591"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.47826"
                        y3="2.36869"
                        z3="0.1007"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.00119"
                        y3="2.63983"
                        z3="-0.23664"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.00191"
                        y3="1.02426"
                        z3="-0.4528"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.15814"
                        y3="-1.8364"
                        z3="0.0317"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.72199"
                        y3="0.18857"
                        z3="0.26276"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.36924"
                        y3="0.5621"
                        z3="-0.31939"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.89673"
                        y3="-0.3468"
                        z3="2.01923"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.08652"
                        y3="-0.02331"
                        z3="-1.28632"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.82686"
                        y3="0.53511"
                        z3="1.14139"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.48956"
                        y3="3.98819"
                        z3="0.27559"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.25428"
                        y3="-2.72686"
                        z3="0.15334"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.25133"
                        y3="0.16021"
                        z3="-1.05612"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.08858"
                        y3="-2.3574"
                        z3="-0.39888"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.51681"
                        y3="0.73454"
                        z3="1.29937"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.6797"
                        y3="-1.52353"
                        z3="-1.25187"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-6.33958"
                        y3="0.6118"
                        z3="1.42054"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.11232"
                        y3="-4.09832"
                        z3="-0.15456"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.54016"
                        y3="0.6630"
                        z3="-1.32728"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.2333"
                        y3="-3.72684"
                        z3="-0.70997"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.81185"
                        y3="1.23664"
                        z3="1.02916"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.86709"
                        y3="-4.6060"
                        z3="-0.58883"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.32943"
                        y3="1.20368"
                        z3="-0.28406"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.08979"
                        y3="3.18219"
                        z3="-0.3355"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.60185"
                        y3="2.42093"
                        z3="1.1994"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.82387"
                        y3="2.52587"
                        z3="-1.32283"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.42301"
                        y3="0.18765"
                        z3="0.01314"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.7901"
                        y3="0.98568"
                        z3="-1.53813"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.58117"
                        y3="-0.9949"
                        z3="2.59443"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.91799"
                        y3="0.67385"
                        z3="2.43217"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.12607"
                        y3="-0.74062"
                        z3="2.14429"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.83021"
                        y3="0.39682"
                        z3="-2.27775"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.18482"
                        y3="0.0579"
                        z3="-1.19124"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.31744"
                        y3="1.27146"
                        z3="1.78988"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.44172"
                        y3="-0.4709"
                        z3="1.45107"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.62225"
                        y3="4.06935"
                        z3="1.36903"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.58172"
                        y3="4.11451"
                        z3="0.04362"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.04946"
                        y3="4.81101"
                        z3="-0.20498"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.22701"
                        y3="-2.34597"
                        z3="0.48355"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.64119"
                        y3="-0.25211"
                        z3="-1.86734"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.95097"
                        y3="-1.69106"
                        z3="-0.51249"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.13746"
                        y3="0.77273"
                        z3="2.32461"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.58916"
                        y3="-1.64841"
                        z3="-1.3857"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.96761"
                        y3="-2.00452"
                        z3="-0.29908"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.18344"
                        y3="-2.07059"
                        z3="-2.07048"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.73992"
                        y3="1.58716"
                        z3="1.09103"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.52986"
                        y3="0.50278"
                        z3="2.50409"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-6.90297"
                        y3="-0.18613"
                        z3="0.90433"/>
                  <atom elementType="H"
                        id="a52"
                        x3="2.97427"
                        y3="-4.76806"
                        z3="-0.05598"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.92939"
                        y3="0.63331"
                        z3="-2.35123"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-1.20385"
                        y3="-4.10631"
                        z3="-1.05002"/>
                  <atom elementType="H"
                        id="a55"
                        x3="5.41275"
                        y3="1.65225"
                        z3="1.84617"/>
                  <atom elementType="H"
                        id="a56"
                        x3="0.75618"
                        y3="-5.66869"
                        z3="-0.83217"/>
                  <atom elementType="H"
                        id="a57"
                        x3="6.33212"
                        y3="1.59315"
                        z3="-0.4935"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a53" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a55" order="S"/>
                  <bond atomRefs2="a25 a56" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
               </bondArray>
               <formula concise="C23H31NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">322.25159999999977</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/C23H31NO2/c1-5-24(6-2)18-17-19(3)26-22(25)23(4,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,19H,5-6,17-18H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,14,11,12,13,25,26,21,23,22,24,15,17,16,18,5,7,6,8,9,10,4,3,2,1/E:(1,2)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.3,21.3,22.3,25.1/rA:57OO1NCCCCC3C3C3CCCCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s3s5;s4;s4;s1s2s4;s4;s3;s3;s6;s8;s9;s8;s9;s12;s13;s15;s16;s17;s18;s21s23;s22s24;s5;s5;s6;s7;s7;s11;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;/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-5051.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=000214128-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000214128</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000245 0.000053 0.080755 0.022911</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.179653e-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">2359.7066727341</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">322</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">748</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">322</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">96</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">96</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C23H31NO2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.125033"
                                 y3="-1.67259"
                                 z3="0.275719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.30926"
                                 y3="-0.331901"
                                 z3="-1.577953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.333903"
                                 y3="-0.414969"
                                 z3="-0.291943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.51943"
                                 y3="0.105214"
                                 z3="0.560504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.514973"
                                 y3="-2.155481"
                                 z3="-0.143916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.074085"
                                 y3="-2.533667"
                                 z3="-0.531045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.895494"
                                 y3="-0.705556"
                                 z3="-0.519389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.539838"
                                 y3="1.626468"
                                 z3="0.263975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.884087"
                                 y3="-0.562297"
                                 z3="0.221779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.505414"
                                 y3="-0.614836"
                                 z3="-0.372372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.123965"
                                 y3="-0.064615"
                                 z3="2.054175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.859316"
                                 y3="0.64786"
                                 z3="-1.189771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.660067"
                                 y3="-0.233245"
                                 z3="1.146247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.705903"
                                 y3="-3.981073"
                                 z3="-0.196852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.722756"
                                 y3="2.376575"
                                 z3="0.481404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.413938"
                                 y3="-0.424338"
                                 z3="-1.089964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.354336"
                                 y3="2.3233"
                                 z3="-0.082678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.617344"
                                 y3="-1.312721"
                                 z3="1.172355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.298399"
                                 y3="2.081847"
                                 z3="-0.974353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.172635"
                                 y3="-0.187324"
                                 z3="1.432875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.724576"
                                 y3="3.783029"
                                 z3="0.348121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.643455"
                                 y3="-1.019908"
                                 z3="-1.437821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.353202"
                                 y3="3.728435"
                                 z3="-0.219342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.853112"
                                 y3="-1.908367"
                                 z3="0.825446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.539166"
                                 y3="4.467018"
                                 z3="-0.003867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.371744"
                                 y3="-1.765355"
                                 z3="-0.479964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.207788"
                                 y3="-2.840482"
                                 z3="-0.670022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.643694"
                                 y3="-2.331468"
                                 z3="0.941258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.885489"
                                 y3="-2.303894"
                                 z3="-1.59682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.232718"
                                 y3="0.001917"
                                 z3="0.039506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.680458"
                                 y3="-0.553831"
                                 z3="-1.594114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.872021"
                                 y3="0.43227"
                                 z3="2.696715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.03862"
                                 y3="-1.125532"
                                 z3="2.336796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.147735"
                                 y3="0.414151"
                                 z3="2.240161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.647852"
                                 y3="0.330604"
                                 z3="-2.228896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.960131"
                                 y3="0.66944"
                                 z3="-1.091595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.230368"
                                 y3="-1.093522"
                                 z3="1.691696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.172303"
                                 y3="0.680938"
                                 z3="1.573608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.846694"
                                 y3="-4.184007"
                                 z3="0.879622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.34645"
                                 y3="-4.187549"
                                 z3="-0.456294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.348335"
                                 y3="-4.675071"
                                 z3="-0.768793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.650393"
                                 y3="1.858879"
                                 z3="0.749362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.850359"
                                 y3="0.146943"
                                 z3="-1.835857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.572761"
                                 y3="1.769157"
                                 z3="-0.267255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.235745"
                                 y3="-1.439222"
                                 z3="2.189631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.200737"
                                 y3="2.108998"
                                 z3="-1.105452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.534938"
                                 y3="2.467241"
                                 z3="0.034399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.74212"
                                 y3="2.776001"
                                 z3="-1.712185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.672322"
                                 y3="-1.067211"
                                 z3="0.989834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.350885"
                                 y3="-0.195403"
                                 z3="2.523894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="6.649644"
                                 y3="0.722782"
                                 z3="1.026992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.651594"
                                 y3="4.342442"
                                 z3="0.518206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.033999"
                                 y3="-0.902978"
                                 z3="-2.455005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="0.572406"
                                 y3="4.245729"
                                 z3="-0.49726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-5.407158"
                                 y3="-2.482672"
                                 z3="1.576786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-1.53968"
                                 y3="5.557505"
                                 z3="-0.111859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-6.32846"
                                 y3="-2.227218"
                                 z3="-0.748876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a20 a50" order="S"/>
                           <bond atomRefs2="a20 a51" order="S"/>
                           <bond atomRefs2="a20 a49" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a52" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a53" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a54" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a55" order="S"/>
                           <bond atomRefs2="a25 a56" order="S"/>
                           <bond atomRefs2="a26 a57" order="S"/>
                        </bondArray>
                        <formula concise="C23H31NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">322.25159999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H31NO2/c1-5-24(6-2)18-17-19(3)26-22(25)23(4,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,19H,5-6,17-18H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,14,11,12,13,25,26,21,23,22,24,15,17,16,18,5,7,6,8,9,10,4,3,2,1/E:(1,2)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.3,21.3,22.3,25.1/rA:57OO1NCCCCC3C3C3CCCCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s3s5;s4;s4;s1s2s4;s4;s3;s3;s6;s8;s9;s8;s9;s12;s13;s15;s16;s17;s18;s21s23;s22s24;s5;s5;s6;s7;s7;s11;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2794164 0.1255843 0.0971662</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= 23871 NPrTT= 119955 LenC2= 20303 LenP2D= 61305.</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= 322 RedAO= T EigKep= 7.70D-04 NBF= 322</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322</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= 306 306 306 306 307 MxSgAt= 57 MxSgA2= 57.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1098.22705349309</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1098.40937451535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.182321022266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1098.52523921275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.115864697398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1097.44712389861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.078115314137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1098.65525451809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.208130619479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1098.74199044111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.086735923022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1098.75663893282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014648491709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1098.75748052528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000841592460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1098.75773207582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000251550540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1098.75776599111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033915288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1098.75775961376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006377348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1098.75776680342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007189659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1098.75776097792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005825499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1098.75776902099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008043064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1098.75776940083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000379845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1098.75776940755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1098.75776940758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1098.75776940755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1098.75776940763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000084</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">-1098.75776941</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">1.092980659263e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.275007672000e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.723562570595e+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=      334120 IEndB=      334120 NGot=   402653184 MDV=   402439711</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402439711 LenY=   402335586</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=    57.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     58 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652288 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= 730000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 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 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 0 Test12= 2.17D-14 1.00D-09 XBig12= 4.10D+02 6.06D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 171 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 1 Test12= 2.17D-14 1.00D-09 XBig12= 9.84D+01 2.42D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 2 Test12= 2.17D-14 1.00D-09 XBig12= 2.87D-01 4.39D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 3 Test12= 2.17D-14 1.00D-09 XBig12= 7.52D-05 6.14D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">89 vectors produced by pass 4 Test12= 2.17D-14 1.00D-09 XBig12= 1.59D-08 1.55D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 2.17D-14 1.00D-09 XBig12= 1.71D-12 6.40D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.17D-14 1.00D-09 XBig12= 2.08D-15 2.86D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 782 with 174 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 257.99 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">303.276 19.556 269.707 1.436 -14.763 200.991</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">485.442 37.112 441.762 -10.201 -50.746 401.173</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">PT14209.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-25T17:46:03.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="96">-18.80021 -18.75536 -13.97992 -10.02478 -9.95930 -9.94102 -9.91869 -9.91432 -9.91378 -9.91341 -9.91260 -9.90597 -9.90544 -9.90455 -9.90396 -9.90137 -9.90114 -9.90085 -9.89934 -9.89928 -9.89807 -9.89566 -9.89159 -9.88724 -9.88085 -9.87976 -1.00230 -0.92523 -0.82830 -0.78908 -0.76981 -0.74018 -0.72189 -0.67909 -0.67400 -0.67343 -0.67199 -0.66722 -0.64965 -0.63227 -0.59923 -0.57539 -0.56670 -0.55497 -0.54488 -0.54023 -0.53411 -0.51239 -0.49379 -0.49251 -0.46806 -0.45883 -0.43596 -0.43227 -0.42213 -0.41344 -0.40867 -0.40692 -0.39873 -0.39597 -0.39347 -0.38850 -0.37994 -0.37494 -0.37270 -0.36938 -0.36654 -0.36279 -0.35981 -0.34936 -0.34622 -0.34399 -0.33646 -0.32986 -0.32875 -0.32220 -0.32060 -0.31766 -0.31623 -0.30959 -0.30466 -0.30292 -0.29868 -0.29497 -0.29245 -0.28932 -0.28897 -0.28324 -0.27595 -0.25103 -0.23085 -0.22622 -0.22117 -0.21511 -0.21072 -0.15349</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="226">-0.05622 -0.04018 -0.03371 -0.02749 -0.02387 0.05072 0.05796 0.07263 0.08465 0.08986 0.09384 0.09555 0.09637 0.10154 0.10518 0.11384 0.11553 0.12016 0.12857 0.13108 0.13188 0.13483 0.13825 0.13993 0.14218 0.14594 0.15044 0.15178 0.15571 0.15924 0.16025 0.16191 0.16841 0.16973 0.17315 0.17452 0.17761 0.18288 0.18604 0.19108 0.19159 0.19589 0.20111 0.20463 0.20822 0.21164 0.21622 0.22279 0.22424 0.22869 0.23111 0.23474 0.24393 0.24452 0.25036 0.25307 0.25703 0.26121 0.26410 0.26874 0.27443 0.27634 0.28546 0.28798 0.29227 0.29812 0.29995 0.30432 0.31095 0.31563 0.32563 0.32662 0.32911 0.33535 0.33984 0.34456 0.34710 0.35383 0.35731 0.36379 0.36729 0.37132 0.37354 0.37672 0.37992 0.38416 0.38684 0.39115 0.39589 0.40025 0.40299 0.40802 0.41203 0.41924 0.42551 0.42717 0.42962 0.43517 0.43911 0.44479 0.44689 0.44991 0.45212 0.46528 0.46919 0.47501 0.48914 0.49219 0.49768 0.50633 0.51036 0.51972 0.53178 0.53655 0.54776 0.55308 0.57116 0.58009 0.59149 0.59813 0.61509 0.62122 0.62258 0.63285 0.63595 0.64666 0.65634 0.66488 0.67589 0.68343 0.71727 0.72022 0.73187 0.75613 0.76348 0.77121 0.81820 0.83822 0.84598 0.84716 0.86879 0.87812 0.88781 0.89882 0.91067 0.91234 0.92338 0.92844 0.93568 0.94109 0.94647 0.95987 0.96859 0.97812 0.98638 0.98868 1.00263 1.01347 1.01495 1.03565 1.03731 1.05049 1.05415 1.06072 1.07426 1.08135 1.09284 1.09341 1.09803 1.10765 1.11654 1.12783 1.13403 1.14116 1.14956 1.15252 1.16211 1.16757 1.17666 1.18775 1.20324 1.21150 1.24299 1.25174 1.26449 1.27989 1.31570 1.32460 1.35366 1.36622 1.38598 1.41842 1.44279 1.46598 1.48885 1.51563 1.53723 1.55001 1.76233 1.83992 22.29545 22.39396 22.47642 22.48357 22.52760 22.55927 22.56094 22.56777 22.57329 22.58570 22.61287 22.62777 22.63774 22.64735 22.64972 22.66653 22.67944 22.68471 22.69364 22.70641 22.77751 22.78500 22.79745 31.55599 41.54388 41.60591</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="57">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="57">O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="57">-0.279077 -0.242989 -0.086616 -0.048212 -0.376718 0.022638 -0.339579 0.450057 0.357409 0.192229 -0.776840 -0.384723 -0.309445 -0.712358 -0.388177 -0.346613 -0.376295 -0.397777 -0.696772 -0.710274 -0.244476 -0.249532 -0.248888 -0.245023 -0.250107 -0.244589 0.207765 0.204321 0.240440 0.182849 0.218820 0.224978 0.240661 0.236741 0.216896 0.219742 0.206189 0.177657 0.221651 0.236639 0.213753 0.256015 0.275686 0.225261 0.249274 0.229113 0.219839 0.217242 0.228626 0.212498 0.216137 0.224310 0.227666 0.223227 0.224016 0.226820 0.227916</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.279077 -0.242989 -0.086616 -0.048212 0.035369 0.263079 0.062089 0.450057 0.357409 0.192229 -0.074460 0.051914 0.074401 -0.040316 -0.132162 -0.070928 -0.151034 -0.148503 -0.030578 -0.053014 -0.020166 -0.021866 -0.025661 -0.021007 -0.023287 -0.016673</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.54457501e-01 -2.92355675e-01 5.58969427e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.03275704e+02 1.95556488e+01 2.69707113e+02 1.43627694e+00 -1.47626599e+01 2.00990631e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.6340 -2.7586 0.0004 0.0006 0.0008 4.6657 13.4220 16.4025 23.8528</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="165">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="165">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="165">11.5419 15.5935 23.6444 25.6928 35.5602 46.4523 49.7974 72.0332 75.1030 78.2608 86.0659 116.8271 141.2563 149.0813 159.9519 186.2850 206.6358 218.7179 225.0640 233.3639 246.7422 261.3456 268.2426 279.9796 293.4434 295.9508 300.5360 320.3341 350.7067 378.9890 400.6685 402.2229 405.2048 429.5404 448.5071 475.3486 493.7038 509.9020 525.0778 562.6730 590.3953 616.1705 616.8274 647.5775 693.8076 701.0753 705.6234 727.8849 740.6477 759.6770 771.3910 773.5309 777.3285 798.8429 807.3883 838.7171 847.5192 855.8646 871.5164 894.1670 917.2833 919.7761 932.7355 961.8666 973.1497 976.8356 981.3780 990.6220 990.8944 992.5050 997.3301 1014.9760 1022.5959 1024.5392 1049.9286 1056.7210 1059.9508 1070.6557 1075.3502 1078.7245 1084.3460 1089.0195 1102.6851 1111.0743 1122.6269 1142.8042 1168.1584 1172.5071 1173.7618 1188.5969 1191.6282 1196.2433 1199.2209 1201.1750 1227.2538 1231.7677 1274.1882 1282.9447 1294.7897 1319.3266 1322.0083 1325.6144 1329.7413 1340.4291 1357.0535 1372.0355 1374.7823 1376.5347 1379.4869 1384.2324 1386.7968 1389.6906 1390.8909 1432.2909 1435.6515 1447.1530 1458.7947 1463.6200 1468.5066 1470.5437 1471.4709 1476.2584 1478.0827 1479.1064 1480.3369 1483.3951 1486.4251 1487.1866 1497.4214 1587.8235 1591.0242 1604.0042 1609.6299 1614.6832 2846.9887 2862.8623 2976.5740 2983.6068 2989.2340 2992.6103 2992.6680 2997.8297 3021.5124 3022.5550 3025.8896 3041.4363 3059.7126 3072.1862 3076.2049 3079.5028 3087.4376 3088.6925 3092.5775 3098.2089 3111.5572 3119.8244 3122.9284 3126.4211 3132.9482 3139.1177 3146.7171 3146.9099 3157.0599 3162.2361 3167.2968</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="165">4.4090 4.6504 3.3745 3.5144 4.5816 4.0381 2.3006 3.9875 3.5240 3.3133 3.7661 2.6822 2.6259 2.6866 3.0675 2.3155 1.1421 2.9990 1.3793 2.0369 2.8321 3.3230 2.8309 2.5005 1.9278 3.0798 4.1074 1.4750 2.6807 2.7209 2.7968 2.8607 2.8148 3.5372 3.0366 3.8893 3.5133 2.7597 2.5886 3.6367 4.8024 6.3637 6.3046 4.8951 6.1961 1.6527 1.7472 3.8113 3.0689 2.3485 1.9736 1.1369 2.3815 1.4671 1.2636 2.9217 1.2942 1.2562 2.7078 2.0071 1.4395 1.8677 1.5000 1.6483 1.3936 1.9034 1.3862 3.3739 4.1951 1.7946 1.3242 3.2055 2.8414 2.5012 2.4048 2.1794 2.3299 1.8958 1.9944 2.0467 2.4309 1.6617 2.0526 1.9725 1.7807 2.0457 3.2330 1.0617 1.0945 2.2973 2.8148 1.2077 1.1676 1.9766 3.2028 1.6025 1.2018 1.2752 1.1472 1.3009 1.3711 1.3191 1.3004 1.2266 1.4487 1.2824 6.7086 1.2815 7.8647 1.3271 1.2590 1.2323 1.2114 2.2096 2.2304 1.0801 1.0633 1.0491 1.0544 1.1017 1.0758 1.0522 1.0560 1.5231 1.0571 1.9677 1.2649 1.1015 1.0789 5.9352 6.2040 8.1339 6.2803 7.1007 1.0719 1.0690 1.0349 1.0364 1.0412 1.0543 1.0608 1.0355 1.0866 1.0857 1.0876 1.1006 1.1011 1.0989 1.0999 1.0998 1.1004 1.0989 1.0999 1.1004 1.1002 1.0843 1.0847 1.0873 1.0885 1.0919 1.0955 1.0937 1.0957 1.1015 1.0994</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="165">0.0003 0.0007 0.0011 0.0014 0.0034 0.0051 0.0034 0.0122 0.0117 0.0120 0.0164 0.0216 0.0309 0.0352 0.0462 0.0473 0.0287 0.0845 0.0412 0.0654 0.1016 0.1337 0.1200 0.1155 0.0978 0.1589 0.2186 0.0892 0.1943 0.2303 0.2645 0.2727 0.2723 0.3845 0.3599 0.5178 0.5045 0.4227 0.4205 0.6784 0.9863 1.4235 1.4133 1.2095 1.7573 0.4786 0.5126 1.1897 0.9919 0.7986 0.6919 0.4008 0.8478 0.5516 0.4853 1.2109 0.5477 0.5421 1.2118 0.9455 0.7136 0.9309 0.7689 0.8985 0.7776 1.0701 0.7866 1.9508 2.4269 1.0415 0.7760 1.9456 1.7506 1.5469 1.5619 1.4339 1.5423 1.2804 1.3588 1.4032 1.6841 1.1611 1.4705 1.4346 1.3222 1.5741 2.5993 0.8600 0.8885 1.9122 2.3549 1.0182 0.9893 1.6802 2.8422 1.4326 1.1496 1.2366 1.1332 1.3342 1.4118 1.3657 1.3548 1.2985 1.5719 1.4224 7.4705 1.4307 8.8179 1.4982 1.4266 1.4021 1.3807 2.6707 2.7085 1.3327 1.3332 1.3241 1.3397 1.4037 1.3724 1.3511 1.3593 1.9633 1.3648 2.5511 1.6466 1.4353 1.4253 8.8164 9.2528 12.3299 9.5869 10.9075 5.1187 5.1619 5.4026 5.4357 5.4816 5.5628 5.5974 5.4829 5.8447 5.8442 5.8674 5.9987 6.0734 6.1108 6.1322 6.1452 6.1803 6.1765 6.1982 6.2231 6.2759 6.2180 6.2325 6.2615 6.2946 6.3393 6.3910 6.3816 6.4343 6.4897 6.4982</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="165">0.0410 0.2158 0.0654 0.1782 0.4474 0.3019 0.1713 0.4135 0.1072 0.6154 0.7472 0.3364 0.6435 4.7764 1.3842 0.3938 0.3679 1.5874 0.0091 1.2083 0.2076 1.2659 0.0252 8.8781 0.9401 0.0965 0.4809 0.5288 1.6075 3.3417 0.0572 1.6361 0.4435 4.0286 13.8329 1.1064 8.2912 0.8417 4.9351 19.9180 6.2411 0.6411 0.2675 13.1917 2.6153 44.8535 64.0689 0.3406 13.3090 2.6986 31.6282 6.1609 25.5557 9.4049 7.8778 6.0294 0.7996 0.4303 5.0786 5.8879 0.1042 13.2324 0.5173 3.2413 0.2711 9.7333 0.7882 0.0596 0.6159 0.6294 0.4015 54.1301 41.3710 27.8831 238.2156 20.9950 76.7033 16.7248 16.1924 7.5547 20.8021 1.2666 64.4694 35.3990 2.9200 9.6721 132.6354 1.8440 5.4625 11.5103 21.9608 1.4637 3.3674 16.1014 15.0956 15.0703 1.3491 15.3366 6.1778 2.5456 1.5563 0.3452 3.5967 11.4443 8.4311 9.7921 1.5149 6.5039 0.1884 30.9800 24.3141 6.7398 15.5016 18.1686 5.2508 1.5271 13.6675 4.1631 20.7498 9.0953 1.6039 7.3653 3.2382 36.0994 9.6665 7.1627 22.6960 13.2778 1.9620 0.1583 3.1919 75.4869 11.5584 47.5178 49.5750 190.9224 24.4734 30.2931 6.6307 36.6746 50.6067 14.7097 5.7585 19.5077 2.8356 10.4704 28.0792 54.3039 85.3251 41.2533 37.1092 39.5449 23.7707 27.9018 25.5986 2.4332 0.2126 0.7476 9.4609 21.2393 57.7983 5.3921 25.4542 24.0472 16.5334</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="57">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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                             units="nonsi:hartree">-1098.272752</scalar>
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                             units="nonsi:hartree">-1098.334388</scalar>
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               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:s.total">189.528</scalar>
                     </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.978</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.891</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.550</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.632</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.859</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.264</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.830</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.790</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.711</scalar>
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                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.686</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.454</scalar>
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                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.681</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.440</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.693</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.308</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">29</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.728</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.574</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">32</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">33</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.459</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">34</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.860</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">35</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.808</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.364</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.800</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">36</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">38</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.422</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">16.514411</scalar>
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                  </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">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6507</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-146.4392 -148.1702 -157.3623</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.5697 -0.8942 -1.3283</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.2180 2.4870 -6.7051 4.5697 -0.8942 -1.3283</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-28.3461 4.1730 0.0139 5.2341 -3.8824 -2.0316 6.1172 -22.6021 -7.8765 -3.0618</array>
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               <formula convention="iupac:inchi"
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            </molecule>
         </module>
      </module>
   </module>
</module>
