<?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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000266194</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.88958"
                        y3="2.07441"
                        z3="-0.29557"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.89015"
                        y3="-2.07529"
                        z3="0.29558"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.82761"
                        y3="2.42383"
                        z3="-0.80864"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.82702"
                        y3="-2.42468"
                        z3="0.80871"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.71499"
                        y3="-0.65551"
                        z3="0.39075"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.71557"
                        y3="0.65463"
                        z3="-0.39077"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.43691"
                        y3="-0.22826"
                        z3="0.17313"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.43748"
                        y3="0.22738"
                        z3="-0.17316"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.93482"
                        y3="0.10362"
                        z3="0.31715"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.93539"
                        y3="-0.10451"
                        z3="-0.31719"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.0477"
                        y3="-0.47413"
                        z3="-0.34056"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.04829"
                        y3="0.47325"
                        z3="0.3405"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.99458"
                        y3="1.01837"
                        z3="-0.20568"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.99516"
                        y3="-1.01925"
                        z3="0.20565"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.40226"
                        y3="1.34945"
                        z3="-0.42615"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.40169"
                        y3="-1.35033"
                        z3="0.42611"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.9552"
                        y3="-1.7999"
                        z3="-1.04742"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.95581"
                        y3="1.79902"
                        z3="1.04737"/>
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                        id="a19"
                        x3="4.04521"
                        y3="1.34631"
                        z3="0.96195"/>
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                        x3="-4.04577"
                        y3="-1.3472"
                        z3="-0.96198"/>
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                        x3="6.2626"
                        y3="0.22417"
                        z3="-0.32731"/>
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                        x3="-6.26319"
                        y3="-0.22505"
                        z3="0.32724"/>
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                        y3="-2.97212"
                        z3="-0.0671"/>
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                        x3="-4.92686"
                        y3="2.97124"
                        z3="0.06705"/>
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                        id="a25"
                        x3="5.26523"
                        y3="2.02371"
                        z3="0.95082"/>
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                        id="a26"
                        x3="-5.26579"
                        y3="-2.0246"
                        z3="-0.95086"/>
                  <atom elementType="C"
                        id="a27"
                        x3="6.37363"
                        y3="1.4626"
                        z3="0.31022"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-6.3742"
                        y3="-1.46349"
                        z3="-0.31029"/>
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                        id="a29"
                        x3="2.10223"
                        y3="2.55653"
                        z3="-1.65306"/>
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                        id="a30"
                        x3="-2.10283"
                        y3="-2.55731"
                        z3="1.6531"/>
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                        id="a31"
                        x3="2.8405"
                        y3="-1.6675"
                        z3="0.60677"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.84108"
                        y3="1.66662"
                        z3="-0.60676"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.81127"
                        y3="-1.92362"
                        z3="-1.74396"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.0548"
                        y3="-1.82301"
                        z3="-1.69806"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.05542"
                        y3="1.82212"
                        z3="1.69804"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.81189"
                        y3="1.92273"
                        z3="1.74388"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.17202"
                        y3="1.78914"
                        z3="1.4508"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.17257"
                        y3="-1.79003"
                        z3="-1.45082"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.13341"
                        y3="-0.20465"
                        z3="-0.82236"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-7.13401"
                        y3="0.20377"
                        z3="0.82227"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.77908"
                        y3="-2.94036"
                        z3="0.62234"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.96544"
                        y3="-3.93149"
                        z3="-0.59708"/>
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                        id="a43"
                        x3="4.0119"
                        y3="-2.97943"
                        z3="0.54339"/>
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                        id="a44"
                        x3="-5.77963"
                        y3="2.93948"
                        z3="-0.62242"/>
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                        id="a45"
                        x3="-4.96604"
                        y3="3.93061"
                        z3="0.59704"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.01246"
                        y3="2.97856"
                        z3="-0.54341"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.34978"
                        y3="2.99003"
                        z3="1.44611"/>
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                        id="a48"
                        x3="-5.35033"
                        y3="-2.99092"
                        z3="-1.44615"/>
                  <atom elementType="H"
                        id="a49"
                        x3="7.32587"
                        y3="1.99034"
                        z3="0.30734"/>
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                        id="a50"
                        x3="-7.32645"
                        y3="-1.99123"
                        z3="-0.30742"/>
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                        id="a51"
                        x3="2.86691"
                        y3="3.32498"
                        z3="-1.49832"/>
                  <atom elementType="H"
                        id="a52"
                        x3="2.46821"
                        y3="1.74939"
                        z3="-2.28916"/>
                  <atom elementType="H"
                        id="a53"
                        x3="1.17253"
                        y3="2.99164"
                        z3="-2.03523"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-2.46883"
                        y3="-1.75013"
                        z3="2.28913"/>
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                        id="a55"
                        x3="-2.86751"
                        y3="-3.32577"
                        z3="1.49839"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-1.17314"
                        y3="-2.9924"
                        z3="2.03532"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
               </bondArray>
               <formula concise="C24H26N2O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">380.2677999999997</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/C24H26N2O4/c1-5-15-11-7-9-13-17(15)25-19-21(27)24(30-4)20(22(28)23(19)29-3)26-18-14-10-8-12-16(18)6-2/h7-14,25-26H,5-6H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,29,30,17,18,27,28,25,26,21,22,19,20,11,12,9,10,7,8,16,15,13,14,5,6,4,3,1,2/E:(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)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1/rA:56OOO1O1NNC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;s9;s10;s1s7;s2s8;s3s8s13;s4s7s14;s11;s12;s9;s10;s11;s12;s17;s18;s19;s20;s21s25;s22s26;s1;s2;s5;s6;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;/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-12635.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=000266194.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000266194</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="56">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="56">0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="56">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 23 24 24 24 25 25 26 26 27 28 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">13 29 14 30 15 16 7 9 31 8 10 32 13 16 14 15 11 19 12 20 17 21 18 22 15 16 23 33 34 24 35 36 25 37 26 38 27 39 28 40 41 42 43 44 45 46 27 47 28 48 49 50 51 52 53 54 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.3872 1.4562 1.3872 1.4562 1.2172 1.2172 1.3651 1.4386 1.0424 1.3651 1.4386 1.0424 1.3759 1.5475 1.3759 1.5475 1.4159 1.4044 1.4159 1.4044 1.5053 1.4014 1.5053 1.4014 1.4524 1.4524 1.5284 1.1106 1.1111 1.5284 1.1111 1.1106 1.3955 1.0943 1.3955 1.0943 1.3973 1.0896 1.3973 1.0896 1.0971 1.0967 1.0995 1.0971 1.0967 1.0995 1.3978 1.0891 1.3978 1.0891 1.0887 1.0887 1.0951 1.0909 1.0953 1.0909 1.0951 1.0953</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="98">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">13 14 7 7 9 8 8 10 5 5 13 6 6 14 5 5 11 6 6 12 9 9 17 10 10 18 1 1 7 2 2 8 3 3 8 4 4 7 11 11 11 23 23 33 12 12 12 24 24 35 9 9 25 10 10 26 11 11 27 12 12 28 17 17 17 41 41 42 18 18 18 44 44 45 19 19 27 20 20 28 21 21 25 22 22 26 1 1 1 51 51 52 2 2 2 54 54 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">29 30 9 31 31 10 32 32 13 16 16 14 15 15 11 19 19 12 20 20 17 21 21 18 22 22 7 15 15 8 16 16 8 13 13 7 14 14 23 33 34 33 34 34 24 35 36 35 36 36 25 37 37 26 38 38 27 39 39 28 40 40 41 42 43 42 43 43 44 45 46 45 46 46 27 47 47 28 48 48 25 49 49 26 50 50 51 52 53 52 53 53 54 55 56 55 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="98">113.9962 113.9957 128.3576 116.7206 114.8851 128.3578 116.7206 114.8849 128.9355 111.9212 119.1373 128.9355 111.9213 119.1372 118.3514 120.6698 120.8341 118.3514 120.67 120.8339 121.9515 118.2731 119.7751 121.9516 118.2733 119.7748 120.0105 115.9219 123.883 120.0112 115.9212 123.8831 117.2345 125.8033 116.9544 117.2346 125.8031 116.9544 112.0533 110.1983 110.0652 109.3561 110.1398 104.7776 112.0534 110.0652 110.1983 110.1398 109.356 104.7775 119.6425 120.0304 120.3134 119.6426 120.0304 120.3132 120.9869 119.5015 119.5116 120.9869 119.5016 119.5115 111.4795 111.1173 112.1469 107.533 107.3207 106.9896 111.4796 111.1174 112.1469 107.533 107.3206 106.9896 120.1362 119.6639 120.1997 120.1363 119.6639 120.1996 120.1247 119.8615 120.0138 120.1246 119.8615 120.0138 101.6874 110.3411 109.4411 111.5513 111.2996 112.0389 110.3412 101.6874 109.4409 111.5513 112.0389 111.2997</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="128">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="128">29 29 13 13 13 30 30 14 14 14 9 9 31 31 7 7 31 31 10 10 32 32 8 8 32 32 5 5 16 16 5 5 13 13 6 6 15 15 6 6 14 14 5 5 19 19 5 5 11 11 6 6 20 20 6 6 12 12 9 9 9 21 21 21 9 9 17 17 10 10 10 22 22 22 10 10 18 18 1 1 7 7 2 2 8 8 11 11 11 33 33 33 34 34 34 12 12 12 35 35 35 36 36 36 9 9 37 37 10 10 38 38 11 11 39 39 12 12 40 40 19 19 47 47 20 20 48 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="128">1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="128">13 13 29 29 29 14 14 30 30 30 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 16 16 16 16 14 14 14 14 15 15 15 15 11 11 11 11 19 19 19 19 12 12 12 12 20 20 20 20 17 17 17 17 17 17 21 21 21 21 18 18 18 18 18 18 22 22 22 22 15 15 15 15 16 16 16 16 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="128">7 15 51 52 53 8 16 54 55 56 13 16 13 16 11 19 11 19 14 15 14 15 12 20 12 20 1 15 1 15 4 14 4 14 2 16 2 16 3 13 3 13 17 21 17 21 25 37 25 37 18 22 18 22 26 38 26 38 23 33 34 23 33 34 27 39 27 39 24 35 36 24 35 36 28 40 28 40 3 8 3 8 4 7 4 7 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 27 47 27 47 28 48 28 48 25 49 25 49 26 50 26 50 21 49 21 49 22 50 22 50</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="128">112.7774 -71.9701 -176.7527 -58.2795 65.4479 -112.7723 71.9742 58.2786 176.7519 -65.4487 2.0025 -177.087 -175.6612 5.2492 -135.8132 48.5237 41.8865 -133.7766 -2.0045 177.085 175.6595 -5.251 135.8154 -48.5214 -41.8846 133.7786 -6.0649 179.0793 172.9681 -1.8877 1.9086 -179.0535 -177.2806 1.7573 6.0639 -179.0794 -172.969 1.8877 -1.9019 179.0521 177.2872 -1.7588 4.7693 -175.4445 -179.575 0.2112 175.7959 -5.5459 0.2411 178.8993 -4.7696 175.4446 179.5746 -0.2113 -175.7962 5.5456 -0.2412 -178.8995 -75.3752 162.6144 47.5447 104.8417 -17.1686 -132.2383 -0.4041 179.6521 179.3869 -0.5569 75.375 -47.5451 -162.6147 -104.8423 132.2375 17.168 0.4042 -179.652 -179.3864 0.5574 7.8487 -173.1972 -177.1037 1.8504 -7.8552 173.1995 177.0962 -1.8491 -54.0898 -174.025 66.2803 68.4005 -51.5347 -171.2294 -176.9675 63.0973 -56.5975 54.0893 174.0245 -66.2808 176.9672 -63.0976 56.5971 -68.401 51.5342 171.2289 -0.5077 179.6666 -179.1621 1.0122 0.5081 -179.6663 179.1625 -1.0119 0.1448 -179.8633 -179.9114 0.0806 -0.1448 179.8631 179.9114 -0.0806 0.3196 -179.6724 -179.8557 0.1524 -0.3198 179.6723 179.8555 -0.1525</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="128">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">294</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">336</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">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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= 27028 NPrTT= 138258 LenC2= 21561 LenP2D= 64621.</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= 352 RedAO= T EigKep= 8.23D-05 NBF= 352</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352</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 14 out of a maximum of 294</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="162">0.00263 0.00369 0.00390 0.00633 0.00695 0.00698 0.00889 0.00949 0.01223 0.01331 0.01453 0.01455 0.01527 0.01634 0.01664 0.01721 0.01735 0.01781 0.01816 0.01897 0.01916 0.01954 0.01993 0.01999 0.02043 0.02082 0.02083 0.02091 0.02096 0.02097 0.02102 0.02120 0.02121 0.02124 0.02128 0.02135 0.02136 0.02793 0.03284 0.03599 0.04024 0.04114 0.04426 0.05367 0.05410 0.05465 0.05470 0.05585 0.05598 0.09327 0.09501 0.10024 0.10062 0.10660 0.10686 0.12826 0.12951 0.13692 0.15621 0.15770 0.15934 0.15990 0.15993 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16009 0.16010 0.16017 0.16038 0.16078 0.16632 0.20241 0.21950 0.21963 0.22000 0.22057 0.22483 0.22537 0.22876 0.23155 0.24377 0.24460 0.24521 0.24893 0.24922 0.24976 0.24988 0.24999 0.24999 0.25040 0.25723 0.26133 0.26726 0.27509 0.29573 0.29892 0.30988 0.31829 0.32218 0.32421 0.32481 0.32542 0.32628 0.33650 0.33740 0.33852 0.34006 0.34032 0.34047 0.34091 0.34198 0.34221 0.34233 0.34246 0.34299 0.34528 0.34710 0.34825 0.34857 0.34897 0.34912 0.34938 0.34962 0.35145 0.36567 0.36960 0.37497 0.39046 0.39232 0.40423 0.40701 0.40937 0.41218 0.41420 0.42080 0.43271 0.44047 0.44315 0.44539 0.45306 0.45428 0.45748 0.45783 0.45947 0.46187 0.46453 0.47820 0.49384 0.50692 0.51716 0.57077 0.62449 0.71025 0.96653</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.27456674D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00182138 0.00000117 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000047 0.00000002 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
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                  </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>
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                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.995432e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 23 24 24 24 25 25 26 26 27 28 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">13 29 14 30 15 16 7 9 31 8 10 32 13 16 14 15 11 19 12 20 17 21 18 22 15 16 23 33 34 24 35 36 25 37 26 38 27 39 28 40 41 42 43 44 45 46 27 47 28 48 49 50 51 52 53 54 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.4052 1.481 1.4052 1.481 1.2918 1.2918 1.372 1.4222 1.039 1.372 1.4223 1.039 1.3985 1.5306 1.3985 1.5306 1.4329 1.4205 1.4329 1.4205 1.5241 1.4147 1.5241 1.4147 1.4469 1.4469 1.556 1.1056 1.1073 1.5559 1.1073 1.1056 1.4083 1.091 1.4083 1.091 1.4125 1.0969 1.4125 1.0969 1.1046 1.105 1.106 1.1046 1.105 1.106 1.4143 1.0953 1.4143 1.0953 1.0953 1.0954 1.1007 1.1068 1.1019 1.1068 1.1007 1.1019</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 =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="98">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">13 14 7 7 9 8 8 10 5 5 13 6 6 14 5 5 11 6 6 12 9 9 17 10 10 18 1 1 7 2 2 8 3 3 8 4 4 7 11 11 11 23 23 33 12 12 12 24 24 35 9 9 25 10 10 26 11 11 27 12 12 28 17 17 17 41 41 42 18 18 18 44 44 45 19 19 27 20 20 28 21 21 25 22 22 26 1 1 1 51 51 52 2 2 2 54 54 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">29 30 9 31 31 10 32 32 13 16 16 14 15 15 11 19 19 12 20 20 17 21 21 18 22 22 7 15 15 8 16 16 8 13 13 7 14 14 23 33 34 33 34 34 24 35 36 35 36 36 25 37 37 26 38 38 27 39 39 28 40 40 41 42 43 42 43 43 44 45 46 45 46 46 27 47 47 28 48 48 25 49 49 26 50 50 51 52 53 52 53 53 54 55 56 55 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="98">116.858 116.8616 134.1919 108.9231 116.3146 134.21 108.9155 116.307 129.6762 109.8343 120.4297 129.6894 109.823 120.4271 117.2374 122.1615 120.426 117.2304 122.1693 120.4238 121.9537 118.0733 119.9703 121.9528 118.0749 119.9697 119.8854 120.3528 119.6528 119.8893 120.3494 119.6533 117.1042 123.1909 119.7002 117.104 123.1921 119.7014 113.4442 108.6526 110.5355 108.2576 109.3552 106.3205 113.4444 110.5354 108.6528 109.3549 108.2577 106.3204 120.0456 119.7852 120.1663 120.046 119.7866 120.1644 121.7513 118.519 119.7285 121.7512 118.519 119.7285 110.5586 110.4486 112.5616 108.342 107.5062 107.2556 110.559 110.4486 112.5612 108.3421 107.5063 107.2556 120.2971 119.3815 120.3199 120.2978 119.3811 120.3195 119.4 120.1933 120.4067 119.3992 120.1935 120.4072 104.6056 110.3597 110.394 109.9552 111.004 110.3873 110.359 104.6052 110.3947 109.9548 110.3872 111.0048</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="127">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="127">29 29 13 13 13 30 30 14 14 14 9 9 31 31 7 7 31 31 10 10 32 32 8 8 32 32 5 5 16 16 5 5 13 13 6 6 15 15 6 6 14 14 5 5 19 19 5 5 11 11 6 6 20 20 6 6 12 12 9 9 9 21 21 21 9 9 17 17 10 10 10 22 22 22 10 10 18 18 1 1 7 7 2 2 8 8 11 11 11 33 33 33 34 34 34 12 12 12 35 35 35 36 36 36 9 9 37 37 10 10 38 38 11 11 39 39 12 12 40 40 19 19 47 47 20 20 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="127">1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="127">13 13 29 29 29 14 14 30 30 30 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 16 16 16 16 14 14 14 14 15 15 15 15 11 11 11 11 19 19 19 19 12 12 12 12 20 20 20 20 17 17 17 17 17 17 21 21 21 21 18 18 18 18 18 18 22 22 22 22 15 15 15 15 16 16 16 16 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="127">7 15 51 52 53 8 16 54 55 56 13 16 13 16 11 19 11 19 14 15 14 15 12 20 12 20 1 15 1 15 4 14 4 14 2 16 2 16 3 13 3 13 17 21 17 21 25 37 25 37 18 22 18 22 26 38 26 38 23 33 34 23 33 34 27 39 27 39 24 35 36 24 35 36 28 40 28 40 3 8 3 8 4 7 4 7 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 27 47 27 47 28 48 28 48 25 49 25 49 26 50 26 50 21 49 21 49 22 50 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="127">130.0522 -53.7577 -173.4821 -55.2603 67.0424 -130.0254 53.7657 55.2588 173.4796 -67.0437 18.4922 -164.3669 -170.8009 6.3401 -157.9206 26.8727 31.8915 -143.3153 -18.5419 164.3321 170.729 -6.3969 157.8559 -26.9566 -31.9326 143.2549 -1.5288 -177.7457 -178.4094 5.3737 -2.2227 177.2198 175.2254 -5.3321 1.5195 177.7549 178.3837 -5.3809 2.0978 -177.137 -175.3376 5.4276 3.1833 -176.2186 178.4777 -0.9243 176.0063 -4.6223 0.9491 -179.6795 -3.1943 176.2113 -178.4703 0.9352 -175.9968 4.6268 -0.9596 179.664 -83.8126 155.7368 39.431 95.5782 -24.8723 -141.1781 0.3754 -179.2107 -179.0389 1.3751 83.8118 -39.4316 -155.7373 -95.5828 141.1739 24.8682 -0.3794 179.2074 179.0383 -1.3749 -0.7653 178.4207 175.4336 -5.3804 0.92 -178.487 -175.2978 5.2952 -57.1676 -177.071 63.0787 63.5062 -56.3972 -176.2475 178.9432 59.0398 -60.8105 57.1676 177.0712 -63.0788 -178.9434 -59.0397 60.8102 -63.5066 56.397 176.247 -0.4028 -179.964 -179.7718 0.667 0.4059 179.9643 179.7798 -0.6617 0.1558 -179.8879 179.7369 -0.3068 -0.1591 179.8893 -179.741 0.3074 -0.1467 179.897 179.4103 -0.5459 0.1506 -179.8979 -179.4037</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="127">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.889582"
                                 y3="2.074407"
                                 z3="-0.295574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.890146"
                                 y3="-2.075287"
                                 z3="0.29558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.827606"
                                 y3="2.423829"
                                 z3="-0.808637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.827022"
                                 y3="-2.424676"
                                 z3="0.808712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.714992"
                                 y3="-0.655507"
                                 z3="0.39075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.715566"
                                 y3="0.654626"
                                 z3="-0.390765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.436906"
                                 y3="-0.228259"
                                 z3="0.173127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.437479"
                                 y3="0.227377"
                                 z3="-0.173156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.934817"
                                 y3="0.103623"
                                 z3="0.317154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.93539"
                                 y3="-0.104505"
                                 z3="-0.317191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.047702"
                                 y3="-0.474131"
                                 z3="-0.340563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.04829"
                                 y3="0.473249"
                                 z3="0.340503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.994583"
                                 y3="1.018373"
                                 z3="-0.20568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.995155"
                                 y3="-1.019253"
                                 z3="0.205649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.402264"
                                 y3="1.349449"
                                 z3="-0.426151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.401694"
                                 y3="-1.350334"
                                 z3="0.426105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.955201"
                                 y3="-1.799901"
                                 z3="-1.047419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.955805"
                                 y3="1.799019"
                                 z3="1.047365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.045206"
                                 y3="1.346312"
                                 z3="0.961952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.045769"
                                 y3="-1.347197"
                                 z3="-0.961984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.262603"
                                 y3="0.224172"
                                 z3="-0.327314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.26319"
                                 y3="-0.225053"
                                 z3="0.327235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.926283"
                                 y3="-2.972119"
                                 z3="-0.067099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.92686"
                                 y3="2.971241"
                                 z3="0.067051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.265231"
                                 y3="2.023709"
                                 z3="0.950816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.265792"
                                 y3="-2.024597"
                                 z3="-0.950864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="6.373625"
                                 y3="1.462603"
                                 z3="0.310218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-6.3742"
                                 y3="-1.463489"
                                 z3="-0.310292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="2.102228"
                                 y3="2.556528"
                                 z3="-1.653064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-2.10283"
                                 y3="-2.55731"
                                 z3="1.653098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.840503"
                                 y3="-1.667495"
                                 z3="0.606773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.841081"
                                 y3="1.666623"
                                 z3="-0.606763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.811268"
                                 y3="-1.923617"
                                 z3="-1.743961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.0548"
                                 y3="-1.823007"
                                 z3="-1.698064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.055423"
                                 y3="1.822121"
                                 z3="1.698036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.81189"
                                 y3="1.922734"
                                 z3="1.743884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.172018"
                                 y3="1.789138"
                                 z3="1.450799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.172573"
                                 y3="-1.790025"
                                 z3="-1.450817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.13341"
                                 y3="-0.204653"
                                 z3="-0.822364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.134007"
                                 y3="0.203774"
                                 z3="0.822266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.779081"
                                 y3="-2.940359"
                                 z3="0.622342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.965437"
                                 y3="-3.931487"
                                 z3="-0.597082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.011905"
                                 y3="-2.979429"
                                 z3="0.543392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.779634"
                                 y3="2.939481"
                                 z3="-0.622418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.966035"
                                 y3="3.930607"
                                 z3="0.597035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.012461"
                                 y3="2.978558"
                                 z3="-0.543411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.349783"
                                 y3="2.990029"
                                 z3="1.446107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.350332"
                                 y3="-2.990922"
                                 z3="-1.446148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="7.325875"
                                 y3="1.99034"
                                 z3="0.307335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-7.326449"
                                 y3="-1.991228"
                                 z3="-0.307423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.866906"
                                 y3="3.324982"
                                 z3="-1.498318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="2.468214"
                                 y3="1.74939"
                                 z3="-2.289162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="1.17253"
                                 y3="2.991639"
                                 z3="-2.035229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-2.468829"
                                 y3="-1.750125"
                                 z3="2.28913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-2.867506"
                                 y3="-3.325772"
                                 z3="1.498386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-1.173141"
                                 y3="-2.992395"
                                 z3="2.035315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a53" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a29 a52" order="S"/>
                           <bond atomRefs2="a30 a56" order="S"/>
                           <bond atomRefs2="a30 a55" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                        </bondArray>
                        <formula concise="C24H26N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">380.2677999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H26N2O4/c1-5-15-11-7-9-13-17(15)25-19-21(27)24(30-4)20(22(28)23(19)29-3)26-18-14-10-8-12-16(18)6-2/h7-14,25-26H,5-6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,29,30,17,18,27,28,25,26,21,22,19,20,11,12,9,10,7,8,16,15,13,14,5,6,4,3,1,2/E:(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)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1/rA:56OOO1O1NNC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;s9;s10;s1s7;s2s8;s3s8s13;s4s7s14;s11;s12;s9;s10;s11;s12;s17;s18;s19;s20;s21s25;s22s26;s1;s2;s5;s6;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3499402 0.0781207 0.0676701</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="103">-14.04486 -9.99016 -9.99014 -9.96465 -9.96463 -9.94955 -9.94953 -9.94573 -9.94572 -9.92749 -9.92749 -9.91367 -9.91367 -9.90469 -9.90469 -9.90068 -9.90068 -9.90050 -9.90050 -9.90025 -9.90025 -9.89930 -9.89930 -9.89148 -9.89148 -0.99345 -0.98976 -0.96043 -0.95721 -0.88300 -0.88098 -0.78739 -0.78452 -0.74940 -0.72403 -0.72264 -0.70017 -0.67779 -0.67421 -0.66244 -0.66209 -0.63320 -0.62721 -0.59649 -0.59110 -0.57753 -0.57593 -0.55149 -0.54872 -0.54122 -0.53106 -0.51067 -0.49673 -0.48606 -0.47933 -0.46941 -0.44921 -0.44845 -0.43821 -0.43075 -0.42715 -0.42396 -0.41380 -0.41288 -0.40239 -0.39628 -0.39627 -0.38921 -0.38454 -0.38378 -0.38334 -0.37896 -0.37861 -0.37346 -0.36924 -0.36825 -0.36016 -0.35995 -0.35667 -0.33482 -0.33462 -0.33122 -0.32521 -0.31774 -0.31633 -0.31226 -0.30581 -0.30283 -0.30269 -0.29620 -0.29504 -0.28284 -0.28214 -0.25093 -0.23471 -0.23302 -0.23105 -0.22217 -0.21837 -0.20705 -0.20693 -0.18832 -0.17060</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="244">-0.12071 -0.03985 -0.03085 -0.03054 -0.03008 -0.00606 0.00140 0.04371 0.05778 0.06073 0.06612 0.09474 0.09734 0.10103 0.10221 0.10377 0.10537 0.10551 0.12048 0.12111 0.12692 0.13454 0.13532 0.13838 0.14185 0.14260 0.14682 0.14945 0.15034 0.15401 0.15630 0.15654 0.16471 0.16605 0.16990 0.17188 0.17316 0.17408 0.18263 0.18441 0.18815 0.19021 0.19230 0.19234 0.20133 0.20676 0.20938 0.21272 0.22234 0.22666 0.22993 0.23743 0.23961 0.24165 0.24206 0.24710 0.25333 0.25438 0.25799 0.26309 0.26389 0.26785 0.27687 0.28151 0.28266 0.28820 0.30233 0.30373 0.30942 0.32050 0.32195 0.32448 0.32942 0.33391 0.33940 0.34468 0.34994 0.35667 0.36032 0.36131 0.36530 0.36691 0.36952 0.37414 0.37458 0.37933 0.38268 0.38881 0.39080 0.39859 0.39885 0.40344 0.40792 0.41284 0.41419 0.41674 0.41894 0.42533 0.43147 0.44456 0.44574 0.45017 0.45029 0.45184 0.45338 0.46129 0.46225 0.48228 0.48264 0.48899 0.49378 0.50021 0.50148 0.50608 0.51686 0.52292 0.52296 0.52889 0.54435 0.55710 0.56329 0.57614 0.57777 0.57907 0.59409 0.59688 0.62031 0.62708 0.63259 0.63266 0.64060 0.64174 0.65178 0.65473 0.65810 0.67405 0.67599 0.68925 0.71622 0.73397 0.73502 0.74007 0.74387 0.76927 0.79021 0.79815 0.81008 0.84089 0.84773 0.85936 0.88424 0.89153 0.89546 0.89949 0.90767 0.91515 0.91915 0.92706 0.93201 0.93347 0.95965 0.96056 0.96975 0.97273 0.97825 0.98264 0.99279 0.99685 1.00816 1.03447 1.03997 1.04012 1.04655 1.05945 1.06040 1.08043 1.08545 1.08641 1.09811 1.10090 1.11349 1.11667 1.11745 1.12405 1.13650 1.14457 1.14933 1.14947 1.16001 1.16861 1.18205 1.19545 1.19672 1.20560 1.22263 1.22869 1.23383 1.23533 1.25468 1.25588 1.29977 1.32876 1.32915 1.39502 1.40113 1.41963 1.47406 1.48941 1.51531 1.59684 1.71731 1.74272 1.78239 1.85517 22.28187 22.32762 22.34767 22.53079 22.53603 22.54592 22.55089 22.56092 22.58477 22.58552 22.59958 22.60057 22.62231 22.63580 22.66061 22.66081 22.68318 22.68370 22.70011 22.70712 22.74082 22.77414 22.80809 22.81027 31.53116 31.55826 41.55154 41.56530 41.58172 41.62037</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="352">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352</array>
                     <array dataType="xsd:string"
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                        <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.1231 0.2331 0.0079 0.0544 0.0652 0.0079 0.0505 0.0758 -0.0022 0.0039</array>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                           </atom>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="-1.118793"
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                                 z3="-0.251291">
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                                 x3="4.121057"
                                 y3="1.376346"
                                 z3="0.797584">
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                                 id="a20"
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                                 y3="-1.375798"
                                 z3="-0.801968">
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                                 id="a21"
                                 x3="6.424493"
                                 y3="0.024487"
                                 z3="-0.101843">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="-6.425247"
                                 y3="-0.024807"
                                 z3="0.099715">
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                           </atom>
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                                 x3="-5.014231"
                                 y3="3.133697"
                                 z3="-0.086276">
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                                 y3="1.961357"
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                                 y3="-1.959847"
                                 z3="-0.970722">
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                                 z3="0.514317">
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                                 y3="-1.288159"
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                              </property>
                           </atom>
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                                 x3="1.518432"
                                 y3="2.975538"
                                 z3="-1.798691">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-1.519772"
                                 y3="-2.977135"
                                 z3="1.799646">
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                                 x3="2.770878"
                                 y3="-1.594508"
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                                 y3="1.59312"
                                 z3="-0.144298">
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                              </property>
                           </atom>
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                                 x3="5.967008"
                                 y3="-2.113727"
                                 z3="-1.574203">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
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                                 x3="4.198603"
                                 y3="-2.02339"
                                 z3="-1.608243">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.198887"
                                 y3="2.018803"
                                 z3="1.611151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.967232"
                                 y3="2.110095"
                                 z3="1.576667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.227305"
                                 y3="1.898404"
                                 z3="1.142489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.228631"
                                 y3="-1.897482"
                                 z3="-1.147899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.320221"
                                 y3="-0.499663"
                                 z3="-0.457094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.32083"
                                 y3="0.499017"
                                 z3="0.455813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.89289"
                                 y3="-3.107984"
                                 z3="0.761243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.005494"
                                 y3="-4.107929"
                                 z3="-0.43118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.110513"
                                 y3="-3.093758"
                                 z3="0.726299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.891765"
                                 y3="3.109251"
                                 z3="-0.756653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.004306"
                                 y3="4.106224"
                                 z3="0.43821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.109407"
                                 y3="3.09405"
                                 z3="-0.721079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.472741"
                                 y3="2.938329"
                                 z3="1.45323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.474428"
                                 y3="-2.935691"
                                 z3="-1.461424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="7.53973"
                                 y3="1.743316"
                                 z3="0.641883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-7.541084"
                                 y3="-1.741515"
                                 z3="-0.647998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.369097"
                                 y3="3.669805"
                                 z3="-1.874986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="1.492337"
                                 y3="2.311417"
                                 z3="-2.683699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="0.5679"
                                 y3="3.524598"
                                 z3="-1.702623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-1.494469"
                                 y3="-2.312847"
                                 z3="2.684551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-2.37039"
                                 y3="-3.67152"
                                 z3="1.875416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-0.569077"
                                 y3="-3.52605"
                                 z3="1.704413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a52" order="S"/>
                           <bond atomRefs2="a29 a53" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a30 a56" order="S"/>
                           <bond atomRefs2="a30 a55" order="S"/>
                        </bondArray>
                        <formula concise="C24H26N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">380.2677999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H26N2O4/c1-5-15-11-7-9-13-17(15)25-19-21(27)24(30-4)20(22(28)23(19)29-3)26-18-14-10-8-12-16(18)6-2/h7-14,25-26H,5-6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,29,30,17,18,27,28,25,26,21,22,19,20,11,12,9,10,7,8,16,15,13,14,5,6,4,3,1,2/E:(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)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1/rA:56OOO1O1NNC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;s9;s10;s1s7;s2s8;s3s8s13;s4s7s14;s11;s12;s9;s10;s11;s12;s17;s18;s19;s20;s21s25;s22s26;s1;s2;s5;s6;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3232582 0.0759120 0.0646972</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= 327 327 328 328 328 MxSgAt= 56 MxSgA2= 56.</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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= 27028 NPrTT= 138258 LenC2= 21222 LenP2D= 63391.</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= 352 RedAO= T EigKep= 1.17D-04 NBF= 352</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352</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= 327 327 327 327 327 MxSgAt= 56 MxSgA2= 56.</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">-1338.22521587501</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.38887434870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.163658473694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.46990855719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.081034208493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1337.83689124922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.633017307978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.70260266873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.865711419509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.75563584554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053033176817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.75891397501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003278129466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.75934792242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000433947414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.75944296393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000095041511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.75945233438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009370451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.75986283556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000410501176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.75988570159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022866032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.75988121196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004489628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.75988603400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004822041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.75988634888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000314873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.75988635492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.75988635589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.75988635624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.75988635624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-1338.75988636</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">1.333608873920e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.901255469659e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.339189440500e+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=      394598 IEndB=      394598 NGot=   939524096 MDV=   939270395</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939270395 LenY=   939146050</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">-1.21353105e-05 3.24949899e-05 -4.38113901e-05</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="56">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="56">8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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">0.001239170 0.005924881 0.000447285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001241545 -0.005925514 -0.000447383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024398755 0.080174522 -0.025434249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024398903 -0.080174794 0.025435372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013481051 0.000503905 -0.002893903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013482520 -0.000500102 0.002893112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011568307 -0.017710253 0.007259541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011569975 0.017709228 -0.007266644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008429417 -0.008530459 0.003232974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008428453 0.008530617 -0.003231834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000510333 -0.002031948 -0.004271453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000510911 0.002033412 0.004272382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004958335 0.009735611 0.001826581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004961015 -0.009737730 -0.001831467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011985323 -0.086289346 0.027132340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011986858 0.086292692 -0.027123853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001470877 -0.000485532 -0.013125350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001470613 0.000484924 0.013124777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007443195 0.004515332 0.009245363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007445373 -0.004515983 -0.009245598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005826288 -0.000614829 -0.001616135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005826999 0.000613561 0.001615337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000421788 -0.008603459 0.002215851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000420352 0.008603312 -0.002216403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000915826 0.009151827 0.004401140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000915066 -0.009152125 -0.004401220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011537001 0.004974207 -0.000515682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011536485 -0.004973716 0.000515824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003914066 0.012331672 0.005898731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003913956 -0.012332399 -0.005897430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011746422 0.010050240 -0.003380792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011747091 -0.010052945 0.003381519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000542694 0.001492834 0.003742768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000285115 -0.001126314 0.002641780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000285489 0.001126394 -0.002641848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000542429 -0.001492888 -0.003742578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003886784 -0.002610480 0.001008461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003887033 0.002610572 -0.001008005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002854775 -0.002379338 -0.002899275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002854648 0.002379355 0.002899210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003862087 0.001221892 0.002837662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001066265 -0.004994613 -0.002430549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002103905 -0.003371222 0.003149868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003862577 -0.001222039 -0.002838157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001066230 0.004994806 0.002430912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002103378 0.003371365 -0.003149341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000168739 0.003551859 0.002215305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000168651 -0.003551621 -0.002215285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004285904 0.002398674 0.000047975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004285839 -0.002398596 -0.000048021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003468725 0.004335695 -0.008404470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003919560 -0.005715664 -0.007735462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002748302 0.002895748 -0.004997251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003919733 0.005715795 0.007734720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003469198 -0.004335479 0.008404996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002747954 -0.002895541 0.004997855</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.086292692</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014894021</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">-1338.79498664608</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.79500040039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013754307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.79499800368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002396710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.79500052054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002516867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.79500055616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.79500056567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.79500057820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.79500057842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.79500057843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.79500057841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000020</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">-1338.79500058</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.332176747883e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.789667938073e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.284229083677e+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=      394598 IEndB=      394598 NGot=   939524096 MDV=   939270395</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939270395 LenY=   939146050</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="352">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352</array>
                     <array dataType="xsd:string" dictRef="x:label" size="352">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="352">-18.781299 -18.781255 -18.757762 -18.757756 -14.049110 -14.049081 -9.992340 -9.992315 -9.974178 -9.974151 -9.963069 -9.963046 -9.954204 -9.954187 -9.933986 -9.933971 -9.918626 -9.918623 -9.906005 -9.906001 -9.905852 -9.905839 -9.905561 -9.905546 -9.905327 -9.905305 -9.904125 -9.904068 -9.890161 -9.890158 -0.968281 -0.961907 -0.944697 -0.939133 -0.884800 -0.882763 -0.783962 -0.779653 -0.753396 -0.718118 -0.715728 -0.702208 -0.679207 -0.676544 -0.658735 -0.658053 -0.635022 -0.626888 -0.604579 -0.592533 -0.576341 -0.575291 -0.552222 -0.547418 -0.538945 -0.527604 -0.512069 -0.497881 -0.482569 -0.478177 -0.470603 -0.452072 -0.444994 -0.437604 -0.430392 -0.420372 -0.416874 -0.412227 -0.407549 -0.399606 -0.393122 -0.391868 -0.386029 -0.383489 -0.380915 -0.379188 -0.376979 -0.376549 -0.368545 -0.366445 -0.366200 -0.356847 -0.350275 -0.348338 -0.334929 -0.333703 -0.327925 -0.324324 -0.318344 -0.318306 -0.311864 -0.301508 -0.298440 -0.298412 -0.298125 -0.294904 -0.285844 -0.284214 -0.253262 -0.248215 -0.236318 -0.227570 -0.221934 -0.219641 -0.214929 -0.214286 -0.186992 -0.168695 -0.134100 -0.047298 -0.035932 -0.035894 -0.028853 -0.017763 -0.002523 0.035011 0.046697 0.066543 0.069061 0.091912 0.098768 0.100632 0.102420 0.102468 0.105022 0.106571 0.114548 0.119008 0.128772 0.128856 0.135414 0.136160 0.139949 0.141379 0.143344 0.145210 0.150093 0.150111 0.159790 0.161092 0.166372 0.167143 0.168324 0.168460 0.170895 0.177212 0.179661 0.181503 0.182418 0.184517 0.187522 0.188111 0.199145 0.204583 0.206914 0.208753 0.217708 0.221138 0.228014 0.229355 0.234827 0.239472 0.241217 0.246872 0.248280 0.254324 0.257136 0.257184 0.263726 0.263931 0.268865 0.275710 0.282147 0.286842 0.289834 0.294356 0.297934 0.305749 0.307681 0.308260 0.323092 0.327178 0.329521 0.333602 0.336296 0.340507 0.343641 0.344826 0.353587 0.356007 0.358197 0.362134 0.367753 0.368895 0.373044 0.373925 0.382034 0.384238 0.391681 0.393758 0.394606 0.397325 0.404184 0.408735 0.409717 0.413290 0.418807 0.423273 0.427358 0.431830 0.437089 0.439354 0.444390 0.447294 0.451755 0.459340 0.464797 0.465870 0.474825 0.480794 0.489705 0.492788 0.499526 0.509284 0.513019 0.525365 0.527043 0.540730 0.555365 0.565917 0.576477 0.577870 0.584711 0.598720 0.603358 0.604091 0.617578 0.617767 0.624874 0.635491 0.639118 0.653431 0.658250 0.661104 0.676409 0.694427 0.706120 0.726073 0.731111 0.734651 0.741124 0.746644 0.789460 0.790234 0.809806 0.817204 0.828846 0.844450 0.871141 0.875300 0.878969 0.896055 0.899044 0.905769 0.906928 0.910201 0.913763 0.933566 0.938820 0.953093 0.958133 0.965969 0.975097 0.977897 0.989102 1.009355 1.012411 1.036709 1.042389 1.043209 1.047512 1.048350 1.048490 1.069838 1.075599 1.090895 1.092803 1.093013 1.094897 1.105360 1.106042 1.111782 1.127739 1.130159 1.141590 1.145533 1.159312 1.167200 1.175645 1.179752 1.186526 1.191749 1.201021 1.201854 1.211339 1.216015 1.227039 1.237888 1.302055 1.309979 1.333407 1.347437 1.412028 1.421959 1.462559 1.488500 1.502909 1.579493 1.728889 1.751527 1.773260 1.825444 22.268839 22.318916 22.327863 22.525973 22.526464 22.533672 22.537057 22.553084 22.579230 22.580097 22.594082 22.595002 22.601232 22.615680 22.652274 22.653790 22.668181 22.668901 22.693031 22.699722 22.705793 22.753931 22.786158 22.786863 31.520046 31.550344 41.549883 41.561126 41.569295 41.600021</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="352">29.117083 29.117102 29.117365 29.117468 22.044028 22.044107 15.953248 15.955702 15.952579 15.955482 15.953339 15.955809 15.955931 15.955929 15.958587 15.958601 15.954857 15.954947 15.957402 15.957405 15.955370 15.955368 15.954940 15.954957 15.955983 15.955971 15.954171 15.954160 15.957562 15.957562 2.363329 2.472691 2.500504 2.629135 2.048246 2.096626 1.568017 1.543435 1.646132 1.477136 1.444772 1.711976 1.668043 1.763633 1.565441 1.541909 1.615259 1.786143 1.796052 1.613562 1.433400 1.430083 1.579313 1.528492 1.318799 1.525289 1.639137 1.437829 1.570917 1.547165 1.563870 1.747440 1.326198 1.338920 1.326744 1.197173 1.319038 1.599664 1.285787 1.392530 1.266573 1.234539 1.269251 1.251268 1.122751 1.194492 1.201213 1.209571 1.713249 1.820735 1.277549 1.206427 1.404608 1.939255 1.322649 1.207641 1.359492 1.279601 1.301144 1.326194 1.277327 1.431098 1.250072 1.325170 1.382120 1.631413 1.571181 1.733090 2.177347 2.054698 1.763666 1.576964 1.377432 1.318294 1.948941 2.248058 1.762838 1.897618 1.962320 1.598084 1.435524 1.433573 1.573647 2.078789 1.841388 2.100667 2.073884 1.556876 1.420679 1.740848 1.553915 1.827013 1.366879 1.433762 1.166713 1.214818 1.451345 1.818333 1.245555 1.203877 1.390317 1.278964 1.202113 1.422986 1.369640 1.684871 1.264654 1.200752 1.515083 1.482566 1.483339 1.588461 1.073104 0.972700 1.165728 1.099259 1.092740 1.529593 1.368246 1.361955 1.228646 1.555694 1.463127 1.375080 1.579624 1.258875 1.843446 1.835482 1.366297 1.804183 1.291096 1.279005 1.249982 1.267139 1.335930 2.025502 1.406322 1.443666 1.441769 1.303376 1.686826 1.865177 1.328893 1.473384 1.336933 1.546959 1.565502 1.419149 1.452666 1.755353 1.723387 1.928051 2.018400 2.739467 1.637291 1.752000 1.562242 1.726666 1.717455 1.976345 1.972277 1.645947 1.787131 2.037241 1.759931 1.921957 2.113004 1.562913 2.020850 1.842723 2.487156 1.555158 2.291096 1.726712 1.887136 2.031032 2.077223 1.721377 1.823252 1.904064 2.130284 2.028364 2.227559 2.274424 2.069766 2.659723 1.857937 2.376469 1.969380 1.721169 2.230655 2.080585 2.020517 2.445609 1.792180 1.889474 2.084434 2.111120 1.958480 1.896561 1.875694 2.407914 2.265058 2.179569 2.252461 2.792303 2.413482 2.535237 2.742493 2.615904 2.877377 1.842406 2.026799 2.300574 2.191896 2.218562 2.458431 2.735919 2.180207 2.475360 2.481439 2.300135 2.606053 2.434313 2.398296 2.661422 2.548151 2.702792 2.806274 2.847959 2.833386 2.696225 2.797050 2.636889 2.924495 2.906091 2.690019 2.808131 2.915284 2.876719 2.941152 2.908418 2.923253 2.869929 2.819686 2.906864 2.987791 2.895040 2.754089 2.783988 2.787984 2.948478 2.923541 2.715857 2.706924 2.767976 2.639838 2.737354 2.609576 2.659094 2.664377 2.687291 2.858192 2.670218 2.665244 2.652309 2.791101 2.867475 2.850771 2.853191 2.877195 2.890594 2.977716 2.686426 2.771967 2.782764 2.691288 2.825841 2.993192 2.909539 2.806767 2.809563 3.137714 2.945534 3.384769 2.944603 3.399914 4.009786 5.080723 5.256180 5.383987 5.470901 57.415783 57.410238 57.411859 57.392313 57.395648 57.406913 57.411885 57.406554 57.402337 57.402757 57.404146 57.405039 57.420270 57.388002 57.386716 57.387892 57.395864 57.395486 57.399195 57.396008 57.398396 57.383992 57.383642 57.383725 80.070668 80.068699 105.843112 105.841398 105.842410 105.837455</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.332176747883D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT15257.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Mar  4 08:17:26 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                     <array dataType="xsd:string"
                            delimiter="|"
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="352">1.13228 0.85942 0.93685 0.91686 1.23729 1.15004 1.06379 0.38909 0.32036 0.29570 1.13228 0.85942 0.93685 0.91686 1.23729 1.15005 1.06378 0.38909 0.32037 0.29569 1.13241 0.85924 0.96844 0.85165 1.28783 1.11437 1.01160 0.39467 0.23588 0.34768 1.13241 0.85924 0.96844 0.85165 1.28783 1.11437 1.01160 0.39467 0.23589 0.34767 1.15908 0.83112 0.81588 0.77467 0.96301 1.01970 1.14114 0.10087 0.21999 0.44618 1.15908 0.83112 0.81588 0.77467 0.96302 1.01970 1.14114 0.10086 0.21999 0.44618 1.17436 0.81377 0.76037 0.39569 0.84662 0.93802 0.79353 -0.06343 -0.04969 0.18241 1.17436 0.81377 0.76037 0.39569 0.84662 0.93802 0.79353 -0.06343 -0.04967 0.18239 1.17433 0.81391 0.75801 0.36255 0.82566 0.90165 0.86227 0.00949 -0.02892 0.11497 1.17433 0.81391 0.75801 0.36255 0.82566 0.90165 0.86227 0.00948 -0.02892 0.11498 1.17435 0.81387 0.75575 0.37342 0.91111 0.88558 0.80605 -0.13334 -0.03658 0.08520 1.17435 0.81387 0.75575 0.37342 0.91111 0.88558 0.80605 -0.13334 -0.03658 0.08521 1.17421 0.81391 0.75098 0.30943 0.85515 0.83504 0.91882 0.08517 -0.09216 0.24998 1.17421 0.81391 0.75098 0.30943 0.85515 0.83504 0.91882 0.08517 -0.09215 0.24998 1.17446 0.81366 0.78320 0.33450 0.93357 0.85386 0.74633 0.12201 0.13920 0.17407 1.17446 0.81366 0.78320 0.33450 0.93357 0.85385 0.74634 0.12201 0.13921 0.17406 1.17422 0.81421 0.71980 0.67709 0.93743 0.86141 0.88989 0.25599 0.07870 0.14900 1.17422 0.81421 0.71980 0.67709 0.93743 0.86141 0.88989 0.25600 0.07870 0.14900 1.17438 0.81393 0.75922 0.51903 0.94127 0.88282 0.79680 0.10399 0.09175 0.21326 1.17438 0.81393 0.75922 0.51902 0.94127 0.88282 0.79680 0.10399 0.09175 0.21327 1.17435 0.81401 0.75184 0.54293 0.91868 0.89439 0.81976 0.14831 0.12008 0.23991 1.17435 0.81401 0.75184 0.54293 0.91868 0.89439 0.81976 0.14831 0.12008 0.23991 1.17423 0.81434 0.72707 0.68071 0.92281 0.89398 0.90188 0.21709 0.16701 0.18418 1.17423 0.81434 0.72707 0.68071 0.92281 0.89398 0.90188 0.21709 0.16701 0.18418 1.17436 0.81412 0.75310 0.52966 0.90699 0.90703 0.81541 -0.02080 0.18707 0.20072 1.17436 0.81412 0.75310 0.52966 0.90699 0.90703 0.81540 -0.02080 0.18706 0.20072 1.17438 0.81412 0.75502 0.51647 0.92796 0.89161 0.80385 0.12376 0.07048 0.16765 1.17438 0.81412 0.75502 0.51647 0.92796 0.89161 0.80385 0.12376 0.07048 0.16766 1.17435 0.81423 0.75001 0.68121 0.97812 0.93789 0.72829 0.19804 0.17860 0.08238 1.17435 0.81423 0.75001 0.68121 0.97812 0.93791 0.72828 0.19804 0.17861 0.08237 0.47521 0.18679 0.47521 0.18679 0.51291 0.26661 0.50993 0.26307 0.50993 0.26307 0.51291 0.26661 0.51050 0.20204 0.51050 0.20205 0.51965 0.24020 0.51965 0.24020 0.51256 0.25361 0.51383 0.25498 0.52136 0.25894 0.51256 0.25361 0.51383 0.25498 0.52136 0.25893 0.51874 0.24448 0.51874 0.24448 0.51946 0.25060 0.51946 0.25060 0.51657 0.25089 0.51951 0.26677 0.51313 0.22631 0.51951 0.26677 0.51657 0.25089 0.51313 0.22632</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="56">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O O O N N C C C C C C C C C C C C C C C C C C C C C C C C 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="56">-0.301685 -0.301681 -0.203772 -0.203773 -0.471649 -0.471645 0.208344 0.208348 0.206080 0.206079 0.364584 0.364582 0.099468 0.099451 -0.074857 -0.074850 -0.557752 -0.557753 -0.296450 -0.296450 -0.424269 -0.424270 -0.683298 -0.683299 -0.267660 -0.267658 -0.245311 -0.245312 -0.523123 -0.523124 0.337998 0.337997 0.220482 0.226996 0.226996 0.220483 0.287457 0.287456 0.240143 0.240143 0.233830 0.231193 0.219702 0.233831 0.231193 0.219704 0.236785 0.236785 0.229941 0.229941 0.232545 0.213724 0.260556 0.213724 0.232546 0.260554</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="352">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">380.2677999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C24H26N2O4/c1-5-15-11-7-9-13-17(15)25-19-21(27)24(30-4)20(22(28)23(19)29-3)26-18-14-10-8-12-16(18)6-2/h7-14,25-26H,5-6H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,29,30,17,18,27,28,25,26,21,22,19,20,11,12,9,10,7,8,16,15,13,14,5,6,4,3,1,2/E:(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)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1/rA:56OOO1O1NNC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;s9;s10;s1s7;s2s8;s3s8s13;s4s7s14;s11;s12;s9;s10;s11;s12;s17;s18;s19;s20;s21s25;s22s26;s1;s2;s5;s6;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;/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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000266194</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">162</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C24H26N2O4)]</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="1.78665"
                        y3="2.1896"
                        z3="-0.57245"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.78719"
                        y3="-2.19145"
                        z3="0.57306"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.06179"
                        y3="2.48362"
                        z3="-0.42867"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.06118"
                        y3="-2.48555"
                        z3="0.42827"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.74989"
                        y3="-0.56031"
                        z3="0.04876"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.75039"
                        y3="0.55879"
                        z3="-0.04857"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.44342"
                        y3="-0.1450"
                        z3="-0.00604"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.44399"
                        y3="0.14331"
                        z3="0.00696"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.99897"
                        y3="0.10949"
                        z3="0.16667"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.99966"
                        y3="-0.1104"
                        z3="-0.16819"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.16416"
                        y3="-0.59132"
                        z3="-0.28544"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.16467"
                        y3="0.59001"
                        z3="0.28498"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.91945"
                        y3="1.11708"
                        z3="-0.30343"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.92003"
                        y3="-1.11879"
                        z3="0.30446"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.5109"
                        y3="1.32874"
                        z3="-0.25129"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.5104"
                        y3="-1.33026"
                        z3="0.25327"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.0764"
                        y3="-1.96695"
                        z3="-0.93567"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.07647"
                        y3="1.96422"
                        z3="0.93814"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.12106"
                        y3="1.37635"
                        z3="0.79758"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.12219"
                        y3="-1.3758"
                        z3="-0.80197"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.42449"
                        y3="0.02449"
                        z3="-0.10184"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.42525"
                        y3="-0.02481"
                        z3="0.09972"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.01512"
                        y3="-3.13429"
                        z3="0.09125"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.01423"
                        y3="3.1337"
                        z3="-0.08628"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.39115"
                        y3="1.96136"
                        z3="0.96472"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.39251"
                        y3="-1.95985"
                        z3="-0.97072"/>
                  <atom elementType="C"
                        id="a27"
                        x3="6.55114"
                        y3="1.28921"
                        z3="0.51432"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-6.55232"
                        y3="-1.28816"
                        z3="-0.51916"/>
                  <atom elementType="C"
                        id="a29"
                        x3="1.51843"
                        y3="2.97554"
                        z3="-1.79869"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-1.51977"
                        y3="-2.97714"
                        z3="1.79965"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.77088"
                        y3="-1.59451"
                        z3="0.14584"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.77107"
                        y3="1.59312"
                        z3="-0.1443"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.96701"
                        y3="-2.11373"
                        z3="-1.5742"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.1986"
                        y3="-2.02339"
                        z3="-1.60824"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.19889"
                        y3="2.0188"
                        z3="1.61115"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.96723"
                        y3="2.11009"
                        z3="1.57667"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.22731"
                        y3="1.8984"
                        z3="1.14249"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.22863"
                        y3="-1.89748"
                        z3="-1.1479"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.32022"
                        y3="-0.49966"
                        z3="-0.45709"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-7.32083"
                        y3="0.49902"
                        z3="0.45581"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.89289"
                        y3="-3.10798"
                        z3="0.76124"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.00549"
                        y3="-4.10793"
                        z3="-0.43118"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.11051"
                        y3="-3.09376"
                        z3="0.7263"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.89177"
                        y3="3.10925"
                        z3="-0.75665"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.00431"
                        y3="4.10622"
                        z3="0.43821"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.10941"
                        y3="3.09405"
                        z3="-0.72108"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.47274"
                        y3="2.93833"
                        z3="1.45323"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.47443"
                        y3="-2.93569"
                        z3="-1.46142"/>
                  <atom elementType="H"
                        id="a49"
                        x3="7.53973"
                        y3="1.74332"
                        z3="0.64188"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-7.54108"
                        y3="-1.74152"
                        z3="-0.6480"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.3691"
                        y3="3.66981"
                        z3="-1.87499"/>
                  <atom elementType="H"
                        id="a52"
                        x3="1.49234"
                        y3="2.31142"
                        z3="-2.6837"/>
                  <atom elementType="H"
                        id="a53"
                        x3="0.5679"
                        y3="3.5246"
                        z3="-1.70262"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-1.49447"
                        y3="-2.31285"
                        z3="2.68455"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-2.37039"
                        y3="-3.67152"
                        z3="1.87542"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-0.56908"
                        y3="-3.52605"
                        z3="1.70441"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
               </bondArray>
               <formula concise="C24H26N2O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">380.2677999999997</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/C24H26N2O4/c1-5-15-11-7-9-13-17(15)25-19-21(27)24(30-4)20(22(28)23(19)29-3)26-18-14-10-8-12-16(18)6-2/h7-14,25-26H,5-6H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,29,30,17,18,27,28,25,26,21,22,19,20,11,12,9,10,7,8,16,15,13,14,5,6,4,3,1,2/E:(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)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1/rA:56OOO1O1NNC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;s9;s10;s1s7;s2s8;s3s8s13;s4s7s14;s11;s12;s9;s10;s11;s12;s17;s18;s19;s20;s21s25;s22s26;s1;s2;s5;s6;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;/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-13650.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=000266194-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000266194</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="56">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="56">0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="56">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000264 0.000051 0.095865 0.023133</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.326617e-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">2834.4671089884</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">352</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">824</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">352</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">108</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">108</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">C24H26N2O4</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="1.743974"
                                 y3="-2.266488"
                                 z3="0.372604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.743879"
                                 y3="2.267437"
                                 z3="-0.373436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.108427"
                                 y3="-2.49324"
                                 z3="0.190589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.10845"
                                 y3="2.494174"
                                 z3="-0.190412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.760052"
                                 y3="0.511127"
                                 z3="0.014569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.759925"
                                 y3="-0.510548"
                                 z3="-0.015013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.446039"
                                 y3="0.116678"
                                 z3="0.025135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.44597"
                                 y3="-0.11586"
                                 z3="-0.026288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.997538"
                                 y3="-0.167687"
                                 z3="-0.160316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.99762"
                                 y3="0.167504"
                                 z3="0.16152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.17254"
                                 y3="0.466309"
                                 z3="0.359887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.172437"
                                 y3="-0.465999"
                                 z3="-0.359704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.897756"
                                 y3="-1.157752"
                                 z3="0.201357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.897704"
                                 y3="1.1586"
                                 z3="-0.20262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.535845"
                                 y3="-1.337212"
                                 z3="0.123959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.535979"
                                 y3="1.337955"
                                 z3="-0.126182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.105833"
                                 y3="1.776723"
                                 z3="1.13528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.105241"
                                 y3="-1.774735"
                                 z3="-1.137885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.100421"
                                 y3="-1.372249"
                                 z3="-0.906195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.100987"
                                 y3="1.370355"
                                 z3="0.910108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.422625"
                                 y3="-0.152836"
                                 z3="0.124682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.422788"
                                 y3="0.15201"
                                 z3="-0.122932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.071429"
                                 y3="3.035639"
                                 z3="0.221533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.069902"
                                 y3="-3.035562"
                                 z3="-0.226818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.360717"
                                 y3="-1.962456"
                                 z3="-1.122098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.361542"
                                 y3="1.959458"
                                 z3="1.127528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="6.530021"
                                 y3="-1.356735"
                                 z3="-0.60629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-6.530644"
                                 y3="1.354295"
                                 z3="0.610615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="1.454659"
                                 y3="-3.158234"
                                 z3="1.519071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-1.455366"
                                 y3="3.158978"
                                 z3="-1.520274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.800199"
                                 y3="1.549305"
                                 z3="0.014496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.799762"
                                 y3="-1.548736"
                                 z3="-0.0163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.995272"
                                 y3="1.846882"
                                 z3="1.78829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.225363"
                                 y3="1.786395"
                                 z3="1.806659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.22495"
                                 y3="-1.782513"
                                 z3="-1.809524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.994819"
                                 y3="-1.843993"
                                 z3="-1.790801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.199408"
                                 y3="-1.843308"
                                 z3="-1.301891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.200183"
                                 y3="1.84095"
                                 z3="1.30679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.325593"
                                 y3="0.319305"
                                 z3="0.530881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.325599"
                                 y3="-0.31973"
                                 z3="-0.529944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.952396"
                                 y3="3.055722"
                                 z3="-0.44447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.076333"
                                 y3="3.956347"
                                 z3="0.832487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.169881"
                                 y3="3.071175"
                                 z3="-0.418155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.95067"
                                 y3="-3.057536"
                                 z3="0.43939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.074476"
                                 y3="-3.954977"
                                 z3="-0.839719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.168153"
                                 y3="-3.071959"
                                 z3="0.412539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.427512"
                                 y3="-2.890972"
                                 z3="-1.699304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.428696"
                                 y3="2.886652"
                                 z3="1.706813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="7.510994"
                                 y3="-1.815123"
                                 z3="-0.771706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-7.511817"
                                 y3="1.811825"
                                 z3="0.777224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.292247"
                                 y3="-3.872161"
                                 z3="1.533661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="1.435458"
                                 y3="-2.57914"
                                 z3="2.462075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="0.494968"
                                 y3="-3.678323"
                                 z3="1.368377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-1.436961"
                                 y3="2.579722"
                                 z3="-2.463195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-2.292909"
                                 y3="3.872971"
                                 z3="-1.534331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-0.495511"
                                 y3="3.678997"
                                 z3="-1.370425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a52" order="S"/>
                           <bond atomRefs2="a29 a53" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a30 a56" order="S"/>
                           <bond atomRefs2="a30 a55" order="S"/>
                        </bondArray>
                        <formula concise="C24H26N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">380.2677999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H26N2O4/c1-5-15-11-7-9-13-17(15)25-19-21(27)24(30-4)20(22(28)23(19)29-3)26-18-14-10-8-12-16(18)6-2/h7-14,25-26H,5-6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,29,30,17,18,27,28,25,26,21,22,19,20,11,12,9,10,7,8,16,15,13,14,5,6,4,3,1,2/E:(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)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1/rA:56OOO1O1NNC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;s9;s10;s1s7;s2s8;s3s8s13;s4s7s14;s11;s12;s9;s10;s11;s12;s17;s18;s19;s20;s21s25;s22s26;s1;s2;s5;s6;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3232582 0.0759120 0.0646972</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= 27028 NPrTT= 138258 LenC2= 21222 LenP2D= 63391.</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= 352 RedAO= T EigKep= 1.17D-04 NBF= 352</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352</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= 327 327 327 327 327 MxSgAt= 56 MxSgA2= 56.</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">-1338.27693768494</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.41234779176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.135410106825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.41741789602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005070104253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1337.99210471265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.425313183370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.75968052484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.767575812191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.78827059569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028590070853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.79421364976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005943054071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.79456574701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000352097250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.79470424895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000138501942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.79472473354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020484585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.79473869712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013963578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.79501428212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000275585003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.79503733411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023051996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.79502132203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000016012080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.79503740777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016085734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.79503844428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001036516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.79503845154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.79503845472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.79503845503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.79503845513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1338.79503845517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</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">-1338.79503846</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.332176584959e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.789667537708e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.284228805306e+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=      395182 IEndB=      395182 NGot=   939524096 MDV=   939269811</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939269811 LenY=   939145466</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=    56.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     57 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=111111</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= 939523180 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= 650000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 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 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 0 Test12= 2.64D-14 1.00D-09 XBig12= 4.20D+03 5.74D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 168 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 1 Test12= 2.64D-14 1.00D-09 XBig12= 1.31D+03 5.41D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 2 Test12= 2.64D-14 1.00D-09 XBig12= 3.14D+00 1.01D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 3 Test12= 2.64D-14 1.00D-09 XBig12= 9.33D-04 2.47D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">110 vectors produced by pass 4 Test12= 2.64D-14 1.00D-09 XBig12= 1.37D-07 3.19D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 2.64D-14 1.00D-09 XBig12= 2.52D-11 3.98D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.64D-14 1.00D-09 XBig12= 5.50D-15 6.71D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 794 with 171 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 377.65 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">644.117 9.745 314.313 -12.288 21.802 174.530</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1398.456 258.734 760.349 -42.240 58.973 303.844</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">PT12605.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Mar  4 09:10:15 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="108">-18.78131 -18.78126 -18.75776 -18.75776 -14.04911 -14.04908 -9.99233 -9.99231 -9.97419 -9.97416 -9.96307 -9.96305 -9.95420 -9.95418 -9.93399 -9.93397 -9.91863 -9.91862 -9.90600 -9.90600 -9.90586 -9.90584 -9.90557 -9.90555 -9.90533 -9.90531 -9.90413 -9.90407 -9.89016 -9.89016 -0.96828 -0.96191 -0.94470 -0.93913 -0.88480 -0.88276 -0.78397 -0.77966 -0.75340 -0.71812 -0.71573 -0.70221 -0.67921 -0.67655 -0.65874 -0.65805 -0.63503 -0.62689 -0.60458 -0.59253 -0.57634 -0.57529 -0.55222 -0.54742 -0.53895 -0.52761 -0.51207 -0.49788 -0.48257 -0.47818 -0.47060 -0.45208 -0.44500 -0.43761 -0.43039 -0.42037 -0.41688 -0.41223 -0.40755 -0.39961 -0.39312 -0.39187 -0.38603 -0.38349 -0.38092 -0.37919 -0.37698 -0.37655 -0.36855 -0.36645 -0.36620 -0.35685 -0.35028 -0.34834 -0.33493 -0.33370 -0.32793 -0.32433 -0.31835 -0.31831 -0.31187 -0.30151 -0.29844 -0.29841 -0.29813 -0.29491 -0.28585 -0.28422 -0.25327 -0.24822 -0.23632 -0.22757 -0.22193 -0.21964 -0.21493 -0.21429 -0.18699 -0.16870</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="244">-0.13410 -0.04730 -0.03594 -0.03590 -0.02885 -0.01776 -0.00252 0.03500 0.04669 0.06654 0.06906 0.09191 0.09876 0.10063 0.10241 0.10246 0.10502 0.10657 0.11454 0.11900 0.12876 0.12885 0.13541 0.13616 0.13995 0.14138 0.14334 0.14522 0.15009 0.15011 0.15979 0.16109 0.16637 0.16713 0.16834 0.16848 0.17090 0.17722 0.17966 0.18150 0.18242 0.18452 0.18753 0.18812 0.19916 0.20457 0.20690 0.20875 0.21771 0.22112 0.22802 0.22935 0.23483 0.23945 0.24120 0.24686 0.24827 0.25432 0.25712 0.25717 0.26373 0.26392 0.26885 0.27569 0.28215 0.28684 0.28980 0.29434 0.29792 0.30571 0.30767 0.30822 0.32308 0.32711 0.32949 0.33360 0.33625 0.34046 0.34362 0.34485 0.35358 0.35600 0.35819 0.36213 0.36777 0.36888 0.37305 0.37397 0.38203 0.38425 0.39169 0.39374 0.39458 0.39732 0.40418 0.40864 0.40973 0.41323 0.41876 0.42327 0.42734 0.43183 0.43710 0.43934 0.44441 0.44728 0.45177 0.45936 0.46483 0.46589 0.47487 0.48073 0.48972 0.49283 0.49955 0.50923 0.51303 0.52539 0.52705 0.54075 0.55540 0.56593 0.57652 0.57790 0.58473 0.59873 0.60336 0.60412 0.61760 0.61776 0.62487 0.63551 0.63913 0.65348 0.65827 0.66113 0.67645 0.69449 0.70613 0.72609 0.73109 0.73472 0.74114 0.74674 0.78946 0.79027 0.80978 0.81721 0.82881 0.84447 0.87113 0.87532 0.87895 0.89605 0.89904 0.90575 0.90692 0.91020 0.91381 0.93356 0.93881 0.95310 0.95815 0.96598 0.97510 0.97793 0.98913 1.00936 1.01241 1.03674 1.04242 1.04319 1.04750 1.04836 1.04852 1.06985 1.07560 1.09090 1.09281 1.09299 1.09490 1.10535 1.10604 1.11177 1.12776 1.13014 1.14159 1.14553 1.15931 1.16721 1.17565 1.17972 1.18653 1.19175 1.20099 1.20180 1.21135 1.21597 1.22703 1.23789 1.30206 1.30999 1.33340 1.34742 1.41201 1.42196 1.46255 1.48851 1.50291 1.57952 1.72889 1.75152 1.77326 1.82547 22.26884 22.31891 22.32786 22.52597 22.52646 22.53367 22.53705 22.55308 22.57922 22.58009 22.59408 22.59500 22.60123 22.61568 22.65227 22.65378 22.66818 22.66890 22.69303 22.69972 22.70579 22.75393 22.78616 22.78686 31.52005 31.55034 41.54988 41.56112 41.56929 41.60002</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="56">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O O O N N C C C C C C C C C C C C C C C C C C C C C C C C 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="56">-0.300961 -0.300671 -0.283409 -0.283155 -0.461238 -0.461361 0.200118 0.200277 0.202948 0.203157 0.338042 0.338006 0.118400 0.118399 -0.050104 -0.050671 -0.558067 -0.558048 -0.288715 -0.288961 -0.391244 -0.391229 -0.675003 -0.675036 -0.254896 -0.254620 -0.249475 -0.249481 -0.515758 -0.515761 0.364701 0.364699 0.221247 0.226570 0.226549 0.221238 0.275866 0.275610 0.233054 0.233060 0.224334 0.225082 0.228781 0.224333 0.225069 0.228858 0.230694 0.230689 0.227595 0.227604 0.231565 0.210444 0.269464 0.210418 0.231607 0.269384</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O O O N N C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.300961 -0.300671 -0.283409 -0.283155 -0.096537 -0.096662 0.200118 0.200277 0.202948 0.203157 0.338042 0.338006 0.118400 0.118399 -0.050104 -0.050671 -0.110251 -0.110260 -0.012849 -0.013351 -0.158189 -0.158169 0.003195 0.003224 -0.024201 -0.023931 -0.021880 -0.021877 0.195716 0.195647</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">-3.41977731e-04 -5.76143295e-04 -1.10504083e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">6.44117231e+02 9.74460748e+00 3.14312560e+02 -1.22884532e+01 2.18016844e+01 1.74529853e+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">-5.2030 -1.9981 -0.0007 -0.0003 0.0010 5.9157 14.8354 20.4856 28.0215</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="162">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="162">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="162">14.8353 20.4855 27.9880 38.4651 41.5347 67.7867 70.1144 76.1370 86.0556 89.4775 92.5558 121.0908 127.4940 134.1419 134.9964 150.8225 151.1844 168.9444 173.6215 174.1955 178.4452 193.6670 196.6173 244.4774 245.2484 282.5148 287.8142 300.7960 324.5249 328.1776 335.9589 379.0460 388.2253 397.6368 403.6091 446.0171 447.7143 452.9102 461.0715 464.8156 510.5502 527.6949 534.9818 556.9763 558.1269 589.6111 595.0209 623.6655 630.1749 660.5714 716.4957 716.8911 721.9386 749.5658 754.6508 756.1205 762.2892 764.3442 778.7580 779.4977 806.7216 813.3969 821.7923 831.6179 858.5231 860.1135 885.2171 891.6609 898.0317 940.6010 940.7639 965.9594 966.2571 979.4908 979.5467 1006.2552 1029.9690 1032.0659 1044.6078 1053.4083 1054.9729 1061.6247 1066.0652 1099.9944 1108.8013 1109.0477 1118.2847 1126.7957 1156.1524 1158.7440 1173.6268 1175.8490 1184.2786 1196.5837 1209.5525 1224.3308 1245.4863 1246.4774 1270.1254 1286.4710 1300.8013 1304.4601 1316.6541 1317.9925 1322.4185 1329.3738 1383.8401 1384.0077 1399.9760 1400.3109 1424.1251 1424.7797 1443.5133 1444.1442 1451.1770 1451.6419 1459.3880 1461.3063 1474.0703 1474.0932 1480.3646 1481.0412 1485.2316 1485.2684 1487.6774 1490.5230 1492.9269 1493.4550 1552.4751 1559.1913 1586.1010 1588.4595 1608.8023 1612.5926 1615.2919 1629.6441 2977.6445 2977.8488 2979.7795 2979.7986 2990.0768 2990.0919 3040.5668 3040.5757 3073.2142 3073.3413 3086.4889 3086.5066 3087.3764 3087.4343 3119.6582 3119.6931 3127.4853 3127.5052 3137.8376 3137.8476 3159.8555 3159.9535 3194.4964 3194.6525 3272.8444 3279.2078</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="162">4.8005 4.5541 4.5585 4.4842 4.7420 3.8620 2.8465 3.9970 2.8706 2.7537 2.8074 2.5802 3.0707 3.5257 3.2464 1.6102 1.5735 2.1396 4.1806 2.2108 3.7791 1.5059 1.4122 4.0063 6.2566 4.3878 5.3638 4.2479 3.9970 3.7406 4.8732 7.9054 4.0115 3.4050 5.3098 4.5200 5.0791 8.1588 3.4785 4.0623 6.1980 3.9225 4.4438 3.5247 3.5055 6.5938 6.7943 6.6075 8.7135 7.1662 4.4058 7.6493 4.6248 2.8730 1.4700 1.8451 3.3360 2.5246 1.6258 1.6174 2.2107 1.9082 1.7849 1.3577 1.4283 1.4365 3.2144 4.8579 8.3533 1.3801 1.3830 2.5661 2.5752 1.3272 1.3266 7.2819 1.8718 1.8351 4.3454 2.1749 2.2130 1.7840 1.9913 3.4571 1.2512 1.2699 2.1905 1.8101 1.4044 1.5991 1.2982 1.1150 1.7243 2.0143 2.4593 3.4316 1.3035 1.3451 2.3562 1.8904 3.5303 1.6562 1.6688 1.4921 1.9079 3.6413 6.3832 6.2623 1.1978 1.1983 1.2150 1.2365 2.4237 2.5140 1.1269 1.0951 1.7062 2.0482 1.0483 1.0541 1.2337 1.7610 1.1201 1.2453 1.3839 2.9199 1.1763 1.1553 2.2169 2.9582 4.3777 4.3918 4.6920 4.5903 7.3055 10.6283 1.0327 1.0328 1.0359 1.0359 1.0610 1.0610 1.1006 1.1005 1.0997 1.0997 1.1009 1.1009 1.0996 1.0997 1.0875 1.0875 1.1048 1.1048 1.0897 1.0897 1.0979 1.0978 1.0952 1.0952 1.0730 1.0735</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="162">0.0006 0.0011 0.0021 0.0039 0.0048 0.0105 0.0082 0.0137 0.0125 0.0130 0.0142 0.0223 0.0294 0.0374 0.0349 0.0216 0.0212 0.0360 0.0742 0.0395 0.0709 0.0333 0.0322 0.1411 0.2217 0.2063 0.2618 0.2264 0.2480 0.2374 0.3241 0.6692 0.3562 0.3172 0.5096 0.5298 0.5998 0.9861 0.4357 0.5171 0.9519 0.6435 0.7494 0.6442 0.6434 1.3506 1.4173 1.5142 2.0388 1.8424 1.3326 2.3162 1.4202 0.9510 0.4932 0.6215 1.1421 0.8690 0.5809 0.5790 0.8477 0.7438 0.7102 0.5532 0.6202 0.6262 1.4840 2.2756 3.9691 0.7194 0.7211 1.4107 1.4166 0.7502 0.7500 4.3442 1.1699 1.1517 2.7938 1.4220 1.4512 1.1847 1.3334 2.4646 0.9063 0.9203 1.6140 1.3541 1.1060 1.2650 1.0536 0.9083 1.4249 1.6992 2.1199 3.0307 1.1914 1.2313 2.2396 1.8434 3.5195 1.6605 1.7046 1.5271 1.9658 3.7915 7.2021 7.0675 1.3831 1.3844 1.4519 1.4789 2.9756 3.0891 1.3983 1.3597 2.1410 2.5769 1.3420 1.3495 1.5929 2.2758 1.4558 1.6185 1.8046 3.8220 1.5447 1.5182 3.1480 4.2371 6.4887 6.5290 7.1551 7.0330 11.2306 16.6302 5.3948 5.3960 5.4194 5.4195 5.5889 5.5890 5.9948 5.9948 6.1196 6.1200 6.1793 6.1792 6.1756 6.1761 6.2360 6.2361 6.3670 6.3671 6.3215 6.3216 6.4585 6.4588 6.5848 6.5854 6.7715 6.8011</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="162">0.3964 0.2669 0.0000 0.0832 0.0000 0.0011 6.0753 3.6263 0.0001 0.0002 2.0370 3.5763 0.0007 0.9991 0.0061 0.0082 1.5300 0.0007 0.0005 0.8372 3.4269 1.8755 0.0012 0.0748 7.4341 10.4494 0.0001 0.8947 0.0006 4.6340 0.0000 0.0002 13.6269 0.0005 15.1056 26.2470 0.0107 0.0007 34.5738 0.0040 0.0001 11.5854 0.0001 23.7681 0.0090 0.0001 44.7360 0.0017 24.0905 37.6023 0.0404 5.7623 23.1381 0.0002 108.0651 0.0053 0.0029 24.9732 0.1182 47.8819 2.7822 0.0012 0.0161 138.6863 0.0003 2.0047 0.0001 0.8327 0.0000 4.8907 0.0048 8.3717 0.0044 1.2715 0.1373 173.4335 0.0006 32.4594 46.5884 0.0001 51.5182 0.0004 4.9952 0.0001 21.6580 0.4952 0.0001 11.9973 21.0337 0.0003 0.0001 3.6529 0.0012 46.2079 0.0023 126.2522 0.0065 29.2410 0.0005 38.0808 36.1458 0.0018 11.7014 0.0006 34.9829 0.0005 0.0317 9.1400 56.9950 0.0237 0.0034 156.6820 0.0002 130.1618 0.0004 103.0128 727.7473 0.0707 0.2364 7.7097 0.1276 326.9456 8.0654 37.9419 623.3865 0.0025 0.0427 88.9686 0.0008 20.4803 0.0001 35.2469 200.6442 0.0000 172.5509 0.0020 135.1737 0.0216 32.9229 21.9006 53.2427 7.7563 6.8094 2.8138 154.0707 0.6017 1.0321 54.2949 0.0067 60.5241 30.9171 0.0799 13.1185 10.7806 7.9245 17.3092 95.1303 0.0414 3.6357 3.0483 0.0039 203.1575</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="56">8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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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                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">19.589353</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">16.896591</scalar>
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                  </module>
               </property>
               <property dictRef="cc:forces">
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               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0009 -0.0015 -0.0028</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.0033</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.5378 6.3243 0.2012</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">17.8177 -9.5437 -8.2740 0.5378 6.3243 0.2012</array>
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                  <atom elementType="H"
                        id="a49"
                        x3="7.53973"
                        y3="1.743316"
                        z3="0.641883"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-7.541084"
                        y3="-1.741515"
                        z3="-0.647998"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.369097"
                        y3="3.669805"
                        z3="-1.874986"/>
                  <atom elementType="H"
                        id="a52"
                        x3="1.492337"
                        y3="2.311417"
                        z3="-2.683699"/>
                  <atom elementType="H"
                        id="a53"
                        x3="0.5679"
                        y3="3.524598"
                        z3="-1.702623"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-1.494469"
                        y3="-2.312847"
                        z3="2.684551"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-2.37039"
                        y3="-3.67152"
                        z3="1.875416"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-0.569077"
                        y3="-3.52605"
                        z3="1.704413"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">380.2677999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C24H26N2O4/c1-5-15-11-7-9-13-17(15)25-19-21(27)24(30-4)20(22(28)23(19)29-3)26-18-14-10-8-12-16(18)6-2/h7-14,25-26H,5-6H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,29,30,17,18,27,28,25,26,21,22,19,20,11,12,9,10,7,8,16,15,13,14,5,6,4,3,1,2/E:(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)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1/rA:56OOO1O1NNC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;s9;s10;s1s7;s2s8;s3s8s13;s4s7s14;s11;s12;s9;s10;s11;s12;s17;s18;s19;s20;s21s25;s22s26;s1;s2;s5;s6;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
