<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000233631</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="4.37267"
                        y3="-0.08461"
                        z3="-0.63385"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.87191"
                        y3="1.76101"
                        z3="0.57385"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.4095"
                        y3="-0.28774"
                        z3="-0.37414"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-9.88089"
                        y3="-0.77305"
                        z3="-0.30553"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-8.8409"
                        y3="-2.35767"
                        z3="-1.3476"/>
                  <atom elementType="N"
                        id="a6"
                        x3="7.82694"
                        y3="-1.31009"
                        z3="-0.00855"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.60358"
                        y3="1.57612"
                        z3="0.76332"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-3.93342"
                        y3="1.16551"
                        z3="0.6150"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-8.8638"
                        y3="-1.32329"
                        z3="-0.69985"/>
                  <atom elementType="C"
                        id="a10"
                        x3="6.42545"
                        y3="-0.94548"
                        z3="0.36514"/>
                  <atom elementType="C"
                        id="a11"
                        x3="8.25403"
                        y3="-2.60802"
                        z3="0.60996"/>
                  <atom elementType="C"
                        id="a12"
                        x3="8.77777"
                        y3="-0.19657"
                        z3="0.32774"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.79322"
                        y3="-0.32407"
                        z3="-0.88737"/>
                  <atom elementType="C"
                        id="a14"
                        x3="7.54569"
                        y3="-3.77598"
                        z3="-0.0776"/>
                  <atom elementType="C"
                        id="a15"
                        x3="10.05655"
                        y3="-0.33933"
                        z3="-0.49847"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.03055"
                        y3="1.01646"
                        z3="0.11841"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.5626"
                        y3="1.11657"
                        z3="0.25771"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.20059"
                        y3="1.3751"
                        z3="0.5638"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.69888"
                        y3="0.16908"
                        z3="-0.31364"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.03591"
                        y3="2.19884"
                        z3="0.98511"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.3189"
                        y3="0.29185"
                        z3="-0.16408"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.66086"
                        y3="2.3355"
                        z3="1.14269"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.13815"
                        y3="0.49929"
                        z3="0.25653"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.61988"
                        y3="0.71786"
                        z3="0.26989"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.34761"
                        y3="1.09759"
                        z3="0.69023"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.16049"
                        y3="-0.69543"
                        z3="-0.49002"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-7.57716"
                        y3="-0.69334"
                        z3="-0.3695"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-7.56034"
                        y3="0.49954"
                        z3="0.37578"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-6.3777"
                        y3="-1.28838"
                        z3="-0.80106"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.35544"
                        y3="-0.23545"
                        z3="1.21849"/>
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                        id="a31"
                        x3="5.84214"
                        y3="-1.84317"
                        z3="0.66443"/>
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                        id="a32"
                        x3="8.0768"
                        y3="-2.6418"
                        z3="1.70644"/>
                  <atom elementType="H"
                        id="a33"
                        x3="9.35341"
                        y3="-2.71175"
                        z3="0.46204"/>
                  <atom elementType="H"
                        id="a34"
                        x3="8.28813"
                        y3="0.77194"
                        z3="0.07659"/>
                  <atom elementType="H"
                        id="a35"
                        x3="9.02255"
                        y3="-0.15245"
                        z3="1.41087"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.27249"
                        y3="0.62316"
                        z3="-1.18519"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.74932"
                        y3="-1.02601"
                        z3="-1.73936"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.95499"
                        y3="-4.73487"
                        z3="0.25577"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.66624"
                        y3="-3.71816"
                        z3="-1.1681"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.46853"
                        y3="-3.78179"
                        z3="0.12366"/>
                  <atom elementType="H"
                        id="a41"
                        x3="10.69041"
                        y3="0.54736"
                        z3="-0.39603"/>
                  <atom elementType="H"
                        id="a42"
                        x3="9.82181"
                        y3="-0.46565"
                        z3="-1.56435"/>
                  <atom elementType="H"
                        id="a43"
                        x3="10.64633"
                        y3="-1.2123"
                        z3="-0.19726"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.11755"
                        y3="-0.67026"
                        z3="-0.88022"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.71982"
                        y3="2.93256"
                        z3="1.42565"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.34593"
                        y3="-0.45458"
                        z3="-0.61428"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.26683"
                        y3="3.17705"
                        z3="1.70727"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.85846"
                        y3="2.40558"
                        z3="1.30424"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.04488"
                        y3="2.02563"
                        z3="1.15776"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.34009"
                        y3="2.0205"
                        z3="1.26702"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.22512"
                        y3="-1.16155"
                        z3="-0.82817"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-8.50806"
                        y3="0.94591"
                        z3="0.70157"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-6.41378"
                        y3="-2.21908"
                        z3="-1.38175"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a48" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a49" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
               </bondArray>
               <formula concise="C20H24N4O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">376.2377999999997</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/C20H24N4O5/c1-3-23(4-2)13-14-29-19(25)15-5-7-16(8-6-15)21-20(26)22-17-9-11-18(12-10-17)24(27)28/h5-12,21-22H,3-4,13-14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,11,12,19,20,21,22,25,26,28,29,10,13,17,18,23,27,16,24,7,8,6,9,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1,27.1,28.1/rA:53OO1O1O1O1NNNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s6;s6;s6;s1s10;s11;s12;s1s2;s16;s7;s17;s17;s18s19;s18s20;s8;s3s7s8;s23;s23;s9;s25s27;s26s27;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s19;s20;s21;s22;s7;s8;s25;s26;s28;s29;/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-29156.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=000233631.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000233631</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">16 16 16 16 16 14 14 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="53">0 0 0 0 0 2 2 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 17 17 18 18 19 19 20 20 21 22 23 23 25 25 26 26 27 27 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">13 16 16 24 9 9 10 11 12 18 24 48 23 24 49 27 13 30 31 14 32 33 15 34 35 36 37 38 39 40 41 42 43 17 19 20 21 22 21 44 22 45 46 47 25 26 28 50 29 51 28 29 52 53</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.4627 1.3767 1.2123 1.2125 1.2218 1.2207 1.4956 1.4999 1.5024 1.4313 1.4188 1.0225 1.4226 1.43 1.0231 1.4702 1.5345 1.1123 1.1116 1.5293 1.1112 1.1141 1.5291 1.1139 1.1113 1.1026 1.1048 1.0946 1.0987 1.0958 1.0948 1.0987 1.0957 1.4779 1.4036 1.4063 1.4047 1.4141 1.3935 1.0958 1.3908 1.0955 1.0963 1.0873 1.4173 1.409 1.3883 1.0884 1.3892 1.0984 1.4067 1.4068 1.0971 1.0976</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="91">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">13 10 10 11 18 18 24 23 23 24 4 4 5 6 6 6 13 13 30 6 6 6 14 14 32 6 6 6 15 15 34 1 1 1 10 10 36 11 11 11 38 38 39 12 12 12 41 41 42 1 1 2 16 16 19 7 7 21 17 17 21 17 17 22 18 18 19 18 18 20 8 8 25 3 3 7 23 23 28 23 23 29 9 9 28 25 25 27 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">16 11 12 12 24 48 48 24 49 49 5 27 27 13 30 31 30 31 31 14 32 33 32 33 33 15 34 35 34 35 35 10 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 2 17 17 19 20 20 21 22 22 21 44 44 22 45 45 19 46 46 20 47 47 25 26 26 7 8 8 28 50 50 29 51 51 28 29 29 27 52 52 27 53 53</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="91">117.8385 112.0101 110.8823 111.6457 124.6611 115.5947 119.7441 124.7839 115.7926 119.4234 124.6463 117.5843 117.7694 106.3124 113.9721 111.231 109.9845 109.305 106.0163 110.0975 112.8175 107.8671 110.2762 109.0422 106.5915 109.8234 108.4062 112.7675 109.0836 110.25 106.3823 108.9632 109.1674 101.4835 112.9104 112.8639 110.7823 111.0343 110.8082 112.1347 107.9009 107.8776 106.8838 110.9784 110.8688 112.0846 107.9152 107.9333 106.8627 121.6019 110.6406 127.7575 121.8098 118.2198 119.9703 122.8916 116.4044 120.7039 120.4128 119.4981 120.0891 120.2979 119.3146 120.3875 119.3277 120.9034 119.7689 119.2873 121.1627 119.5501 116.6066 122.96 120.4334 124.2022 123.1735 112.6243 119.6224 120.9457 119.4319 119.6335 120.6266 119.74 119.5303 119.7369 120.7328 119.721 120.8035 119.4754 119.8569 120.6097 119.5334</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="122">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="122">16 16 16 13 13 11 11 11 12 12 12 10 10 10 12 12 12 10 10 10 11 11 11 24 24 48 48 18 18 48 48 24 24 49 49 23 23 49 49 4 4 5 5 6 6 6 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 1 1 2 2 16 16 20 20 16 16 19 19 7 7 22 22 7 7 21 21 17 17 44 44 17 17 45 45 8 8 26 26 8 8 25 25 23 23 50 50 23 23 51 51 9 9 29 29 9 9 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="122">1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="122">13 13 13 16 16 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 18 18 18 18 24 24 24 24 23 23 23 23 24 24 24 24 27 27 27 27 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="122">10 36 37 2 17 13 30 31 13 30 31 14 32 33 14 32 33 15 34 35 15 34 35 21 22 21 22 3 8 3 8 25 26 25 26 3 7 3 7 28 29 28 29 1 36 37 1 36 37 1 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 19 20 19 20 21 44 21 44 22 45 22 45 19 46 19 46 20 47 20 47 18 46 18 46 18 47 18 47 28 50 28 50 29 51 29 51 27 52 27 52 27 53 27 53 25 52 25 52 26 53 26 53</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="122">78.1671 -45.5593 -162.5555 -0.8504 179.1356 -141.7845 96.8937 -22.8872 92.7614 -28.5604 -148.3413 72.3285 -51.333 -168.7917 -162.6378 73.7007 -43.758 -158.9952 -39.9013 77.6171 75.3465 -165.5597 -48.0413 0.5286 -179.5177 -179.5119 0.4418 0.278 -179.7598 -179.6799 0.2823 -179.9718 0.0523 -0.0717 179.9524 0.1593 -179.8033 -179.7375 0.2999 0.0078 -179.9907 -179.9847 0.0169 173.6057 -64.9196 61.6832 -62.5537 58.921 -174.4762 53.4526 174.9273 -58.4699 171.4632 51.5668 -67.7737 -63.4093 176.6942 57.3538 53.3051 -66.5913 174.0682 170.4796 50.562 -68.7596 51.8025 -68.1151 172.5633 -64.6682 175.4141 56.0925 0.7511 -179.1772 -179.2639 0.8077 179.9998 -0.0253 -0.0731 179.9018 179.9731 -0.0115 0.0434 -179.9412 179.9244 -0.0461 -0.0274 -179.9979 -179.9566 0.0238 -0.0018 179.9786 0.0647 -179.9644 -179.91 0.0608 -0.0062 -179.9869 179.9781 -0.0025 -179.9622 0.044 0.0144 -179.9794 179.9605 -0.0557 -0.0145 179.9693 0.0017 -179.9997 179.9956 -0.0058 -0.0014 179.9982 -179.9853 0.0143 179.9839 -0.0147 -0.0176 179.9837 -179.9841 0.0163 0.0175 -179.9821</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="122">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">277</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">318</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">53</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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= 24753 NPrTT= 126934 LenC2= 15586 LenP2D= 47565.</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= 338 RedAO= T EigKep= 4.39D-04 NBF= 338</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338</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 13 out of a maximum of 277</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="153">0.00153 0.00289 0.00359 0.00378 0.00423 0.00522 0.00763 0.00814 0.00964 0.01102 0.01282 0.01330 0.01355 0.01392 0.01400 0.01629 0.01645 0.01713 0.01775 0.01788 0.01936 0.01952 0.02007 0.02032 0.02041 0.02044 0.02054 0.02088 0.02095 0.02105 0.02114 0.02119 0.02132 0.02145 0.02148 0.03985 0.04416 0.04621 0.04887 0.05204 0.05281 0.05390 0.05425 0.05460 0.05518 0.05553 0.05619 0.05632 0.05997 0.08700 0.09360 0.09397 0.09877 0.11635 0.12330 0.12868 0.12912 0.13775 0.15537 0.15755 0.15841 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16005 0.16008 0.16021 0.16041 0.16190 0.18269 0.18619 0.20071 0.21316 0.21899 0.22003 0.22039 0.22177 0.22799 0.22949 0.23140 0.23210 0.23924 0.24163 0.24662 0.24941 0.24988 0.25000 0.25000 0.25005 0.25024 0.25944 0.28382 0.28819 0.29305 0.29429 0.29842 0.30734 0.32182 0.32221 0.32350 0.32357 0.32424 0.32480 0.32742 0.33168 0.33347 0.33522 0.33674 0.33832 0.33841 0.33920 0.33988 0.34073 0.34130 0.34165 0.34181 0.34262 0.34323 0.34570 0.34754 0.35006 0.35088 0.35209 0.36889 0.38417 0.40323 0.40697 0.40820 0.41406 0.41695 0.42027 0.43232 0.43819 0.43851 0.43933 0.44138 0.44667 0.45269 0.45681 0.45834 0.47145 0.48851 0.51846 0.54517 0.70848 0.94837 0.97516 0.98611</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.59149446D-08.</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">0.00198969 0.00000184 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000114 0.00000003 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="267">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 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 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000050 0.000010 0.008658 0.001990</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.259640e-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="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 17 17 18 18 19 19 20 20 21 22 23 23 25 25 26 26 27 27 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">13 16 16 24 9 9 10 11 12 18 24 48 23 24 49 27 13 30 31 14 32 33 15 34 35 36 37 38 39 40 41 42 43 17 19 20 21 22 21 44 22 45 46 47 25 26 28 50 29 51 28 29 52 53</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.493 1.3982 1.2591 1.2614 1.2947 1.2933 1.4813 1.4859 1.49 1.4215 1.4038 1.0227 1.4135 1.4148 1.0227 1.4744 1.5411 1.1141 1.1041 1.5405 1.1196 1.1052 1.5402 1.1059 1.119 1.1036 1.1001 1.1061 1.1039 1.1055 1.1061 1.1039 1.1053 1.4881 1.4181 1.4192 1.4217 1.4241 1.4072 1.0933 1.4024 1.0946 1.0905 1.098 1.4266 1.4249 1.4013 1.0973 1.4048 1.0903 1.4136 1.4127 1.0928 1.0932</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="91">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">13 10 10 11 18 18 24 23 23 24 4 4 5 6 6 6 13 13 30 6 6 6 14 14 32 6 6 6 15 15 34 1 1 1 10 10 36 11 11 11 38 38 39 12 12 12 41 41 42 1 1 2 16 16 19 7 7 21 17 17 21 17 17 22 18 18 19 18 18 20 8 8 25 3 3 7 23 23 28 23 23 29 9 9 28 25 25 27 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">16 11 12 12 24 48 48 24 49 49 5 27 27 13 30 31 30 31 31 14 32 33 32 33 33 15 34 35 34 35 35 10 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 2 17 17 19 20 20 21 22 22 21 44 44 22 45 45 19 46 46 20 47 47 25 26 26 7 8 8 28 50 50 29 51 51 28 29 29 27 52 52 27 53 53</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="91">116.2091 114.0957 112.6805 113.6542 127.7114 114.2967 117.9908 127.6041 114.6072 117.7882 123.8636 118.0037 118.1327 109.0663 112.4065 109.8104 109.3382 108.9243 107.2291 112.935 111.4662 107.5127 109.7833 108.4776 106.3835 112.9875 107.7303 111.0202 108.8659 109.8162 106.1458 110.8913 108.8669 104.7627 110.7985 110.9778 110.3677 110.4687 110.1023 111.9294 108.7658 107.5101 107.9569 110.3521 110.1547 112.0088 108.751 107.5998 107.8656 123.0728 112.0501 124.8747 122.6648 118.2397 119.0953 123.5821 116.7515 119.6663 121.202 118.9852 119.8126 120.2924 118.6771 121.0304 119.3481 119.6113 121.0406 120.3956 119.9811 119.6232 116.9215 123.4938 119.5847 124.4609 123.7304 111.8087 120.7788 119.8944 119.3268 119.6021 119.3957 121.0022 119.1428 119.5688 121.2884 118.8343 121.7156 119.4501 119.9117 120.9009 119.1874</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="121">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="121">16 16 16 13 13 11 11 11 12 12 12 10 10 10 12 12 12 10 10 10 11 11 11 24 24 48 48 18 18 48 48 24 24 49 49 23 23 49 49 4 4 5 5 6 6 6 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 1 1 2 2 16 16 20 20 16 16 19 19 7 7 22 22 7 7 21 21 17 17 44 44 17 17 45 45 8 8 26 26 8 8 25 25 23 23 50 50 23 23 51 51 9 9 29 29 9 9 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="121">1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="121">13 13 13 16 16 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 18 18 18 18 24 24 24 24 23 23 23 23 24 24 24 24 27 27 27 27 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="121">10 36 37 2 17 13 30 31 13 30 31 14 32 33 14 32 33 15 34 35 15 34 35 21 22 21 22 3 8 3 8 25 26 25 26 3 7 3 7 28 29 28 29 1 36 37 1 36 37 1 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 19 20 19 20 21 44 21 44 22 45 22 45 19 46 19 46 20 47 20 47 18 46 18 46 18 47 18 47 28 50 28 50 29 51 29 51 27 52 27 52 27 53 27 53 25 52 25 52 26 53 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="121">85.6705 -36.4759 -154.537 0.9016 -179.6383 -141.3282 97.2404 -22.0382 87.1235 -34.3078 -153.5864 73.0328 -51.1129 -167.3381 -155.893 79.9612 -36.264 -151.2574 -30.9663 84.8587 76.9746 -162.7342 -46.9092 -0.6186 179.3304 179.7713 -0.2797 0.4005 -179.5832 179.9981 0.0144 -179.7403 0.1897 0.0002 179.9302 -0.3337 179.6501 179.933 -0.0832 0.2018 -179.7931 -179.8019 0.2032 -176.6835 -55.6705 67.3111 -53.405 67.608 -169.4105 63.4773 -175.5096 -52.5281 178.608 58.4579 -61.6252 -56.3282 -176.4783 63.4386 59.5363 -60.6138 179.3032 178.6664 58.5756 -61.4799 59.0266 -61.0642 178.8803 -56.7905 -176.8813 63.0632 -0.4606 179.6903 178.9879 -0.8612 -179.6972 0.1405 0.1507 179.9883 179.7819 -0.1215 -0.0728 -179.9761 179.8829 -0.0567 -0.0647 -180.0043 -179.8095 0.0691 0.1416 -179.9798 -0.0815 179.8572 -179.9178 0.0209 -0.072 -179.951 179.829 -0.05 179.8639 -0.081 -0.0689 179.9862 -179.8868 0.0728 0.0414 -179.999 0.0439 -179.9409 179.9891 0.0043 0.0096 -179.9994 -179.9493 0.0416 -179.9866 -0.0014 0.0083 179.9934 179.9597 -0.0314 -0.0352</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="121">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="4.372665"
                                 y3="-0.084605"
                                 z3="-0.633848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.871906"
                                 y3="1.76101"
                                 z3="0.57385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.409498"
                                 y3="-0.28774"
                                 z3="-0.374141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-9.880887"
                                 y3="-0.77305"
                                 z3="-0.305533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-8.840902"
                                 y3="-2.357667"
                                 z3="-1.347604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="7.826941"
                                 y3="-1.310093"
                                 z3="-0.008554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.603577"
                                 y3="1.576116"
                                 z3="0.763315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.933422"
                                 y3="1.165505"
                                 z3="0.615004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-8.863799"
                                 y3="-1.323292"
                                 z3="-0.699845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="6.425449"
                                 y3="-0.945483"
                                 z3="0.365138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="8.254032"
                                 y3="-2.608021"
                                 z3="0.609955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="8.777774"
                                 y3="-0.196568"
                                 z3="0.327743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.793216"
                                 y3="-0.324067"
                                 z3="-0.887369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="7.545691"
                                 y3="-3.775982"
                                 z3="-0.077599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="10.056552"
                                 y3="-0.33933"
                                 z3="-0.498472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.030546"
                                 y3="1.016463"
                                 z3="0.118411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.562604"
                                 y3="1.116569"
                                 z3="0.257714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.200585"
                                 y3="1.375103"
                                 z3="0.563799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.698875"
                                 y3="0.169083"
                                 z3="-0.313642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.035912"
                                 y3="2.198837"
                                 z3="0.98511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.318899"
                                 y3="0.291851"
                                 z3="-0.164075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.660861"
                                 y3="2.335497"
                                 z3="1.142692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.138146"
                                 y3="0.499293"
                                 z3="0.256532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.619882"
                                 y3="0.717856"
                                 z3="0.269894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.34761"
                                 y3="1.097589"
                                 z3="0.690231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.160492"
                                 y3="-0.695428"
                                 z3="-0.490024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-7.577162"
                                 y3="-0.693343"
                                 z3="-0.369497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-7.560341"
                                 y3="0.499539"
                                 z3="0.375779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.377695"
                                 y3="-1.28838"
                                 z3="-0.801063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.35544"
                                 y3="-0.235447"
                                 z3="1.218493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.842144"
                                 y3="-1.843167"
                                 z3="0.664426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="8.076804"
                                 y3="-2.6418"
                                 z3="1.706439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="9.353411"
                                 y3="-2.711754"
                                 z3="0.462043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="8.288126"
                                 y3="0.77194"
                                 z3="0.076589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="9.022549"
                                 y3="-0.152445"
                                 z3="1.410865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.272492"
                                 y3="0.623164"
                                 z3="-1.185187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.749315"
                                 y3="-1.026006"
                                 z3="-1.739361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.95499"
                                 y3="-4.73487"
                                 z3="0.255772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.666245"
                                 y3="-3.718162"
                                 z3="-1.168097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.468533"
                                 y3="-3.781791"
                                 z3="0.123656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="10.690408"
                                 y3="0.547361"
                                 z3="-0.396026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="9.82181"
                                 y3="-0.465652"
                                 z3="-1.564346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="10.646333"
                                 y3="-1.212296"
                                 z3="-0.197263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.11755"
                                 y3="-0.670261"
                                 z3="-0.880222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.719823"
                                 y3="2.932562"
                                 z3="1.42565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.345934"
                                 y3="-0.454579"
                                 z3="-0.614275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.266827"
                                 y3="3.17705"
                                 z3="1.707266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.858462"
                                 y3="2.405584"
                                 z3="1.304244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.044885"
                                 y3="2.025626"
                                 z3="1.157759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.340085"
                                 y3="2.020501"
                                 z3="1.267021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.225123"
                                 y3="-1.161552"
                                 z3="-0.828173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-8.508055"
                                 y3="0.945907"
                                 z3="0.701572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-6.413782"
                                 y3="-2.219075"
                                 z3="-1.381748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a48" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a49" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a29 a53" order="S"/>
                        </bondArray>
                        <formula concise="C20H24N4O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">376.2377999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H24N4O5/c1-3-23(4-2)13-14-29-19(25)15-5-7-16(8-6-15)21-20(26)22-17-9-11-18(12-10-17)24(27)28/h5-12,21-22H,3-4,13-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,11,12,19,20,21,22,25,26,28,29,10,13,17,18,23,27,16,24,7,8,6,9,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1,27.1,28.1/rA:53OO1O1O1O1NNNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s6;s6;s6;s1s10;s11;s12;s1s2;s16;s7;s17;s17;s18s19;s18s20;s8;s3s7s8;s23;s23;s9;s25s27;s26s27;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s19;s20;s21;s22;s7;s8;s25;s26;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4950479 0.0336437 0.0318712</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="101">-14.21609 -14.07369 -14.07018 -13.98804 -10.06928 -10.02276 -9.99002 -9.97863 -9.96439 -9.94625 -9.93970 -9.93876 -9.93545 -9.92646 -9.92505 -9.92448 -9.92343 -9.91895 -9.91763 -9.91647 -9.91511 -9.91311 -9.87811 -9.87604 -1.16685 -1.02562 -1.02409 -0.99597 -0.94155 -0.90668 -0.88459 -0.83164 -0.81920 -0.79926 -0.74601 -0.71900 -0.71493 -0.70064 -0.69088 -0.68619 -0.65886 -0.64279 -0.61114 -0.60037 -0.59000 -0.58072 -0.55700 -0.55546 -0.54645 -0.53145 -0.51920 -0.51127 -0.50934 -0.49762 -0.49714 -0.48487 -0.47294 -0.45122 -0.43737 -0.43553 -0.42995 -0.42444 -0.42351 -0.41989 -0.41713 -0.41253 -0.40764 -0.40101 -0.39569 -0.39356 -0.39207 -0.38759 -0.38027 -0.37900 -0.37697 -0.36247 -0.35516 -0.34906 -0.33832 -0.33572 -0.33245 -0.32389 -0.31729 -0.31340 -0.30943 -0.30816 -0.29848 -0.29420 -0.28473 -0.28420 -0.27194 -0.25942 -0.25767 -0.25425 -0.25050 -0.24597 -0.23690 -0.23411 -0.22911 -0.21379 -0.16489</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="232">-0.11791 -0.08313 -0.06420 -0.05218 -0.04524 -0.01171 -0.00111 0.01919 0.04945 0.05606 0.06445 0.07857 0.08676 0.08719 0.09032 0.09577 0.10117 0.10712 0.10867 0.11343 0.11948 0.12293 0.12569 0.12921 0.13433 0.14196 0.14378 0.14824 0.15335 0.15366 0.15616 0.15878 0.16731 0.17005 0.17656 0.18137 0.18506 0.18600 0.19145 0.19469 0.19843 0.20277 0.20477 0.20983 0.21370 0.21414 0.22069 0.22530 0.22569 0.22774 0.24138 0.24798 0.25112 0.25248 0.26074 0.26161 0.26432 0.27071 0.27112 0.27808 0.28109 0.28476 0.29662 0.29789 0.30261 0.30484 0.30732 0.30846 0.31140 0.31510 0.31899 0.32328 0.32469 0.32950 0.33460 0.34034 0.34142 0.34540 0.34737 0.35403 0.36463 0.36831 0.36952 0.37199 0.37591 0.38235 0.38433 0.38847 0.39189 0.39655 0.40685 0.41068 0.41524 0.41635 0.41752 0.42238 0.42717 0.43630 0.44230 0.45321 0.45577 0.46007 0.46342 0.46709 0.46990 0.48282 0.48877 0.49004 0.50779 0.51434 0.52014 0.52943 0.53859 0.54602 0.55280 0.55805 0.57059 0.58025 0.58922 0.60057 0.60427 0.61331 0.62431 0.62804 0.63861 0.64926 0.65942 0.67192 0.68148 0.68495 0.69901 0.71270 0.73049 0.74056 0.74355 0.75715 0.76083 0.76752 0.77419 0.78663 0.79398 0.80942 0.81939 0.83484 0.86093 0.86304 0.87726 0.88288 0.88988 0.89600 0.90024 0.90738 0.91273 0.92552 0.92672 0.93894 0.94925 0.95854 0.96388 0.96864 0.98430 0.98877 0.98943 1.00580 1.02166 1.03478 1.03577 1.05434 1.05611 1.07949 1.08768 1.08869 1.09734 1.10957 1.11336 1.13273 1.13969 1.14634 1.14957 1.19042 1.19379 1.20063 1.21027 1.23748 1.26850 1.28191 1.29541 1.30922 1.33101 1.34298 1.36429 1.38320 1.39127 1.39882 1.44343 1.48572 1.50072 1.52096 1.57220 1.69417 1.72440 1.78394 1.81109 22.24315 22.29564 22.38757 22.49133 22.49545 22.52976 22.53287 22.54455 22.56048 22.56429 22.58188 22.60341 22.63013 22.64902 22.65551 22.66431 22.69683 22.72616 22.76123 22.78671 31.34233 31.44753 31.50077 31.54179 41.47562 41.52502 41.53258 41.57134 41.60292</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="338">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                           </atom>
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                                 y3="-0.179863"
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                                 z3="-1.079863">
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                                 z3="0.129052">
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                           <atom elementType="N"
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                           <atom elementType="N"
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                                 z3="0.51707">
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                           </atom>
                           <atom elementType="N"
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                                 z3="-0.438436">
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                                 y3="-0.096605"
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                           </atom>
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                           </atom>
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                                 id="a14"
                                 x3="8.251902"
                                 y3="-3.79202"
                                 z3="-0.276208">
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                              </property>
                           </atom>
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                           </atom>
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                                 x3="4.02372"
                                 y3="0.801867"
                                 z3="-0.05249">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.544572"
                                 y3="0.889811"
                                 z3="0.085166">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
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                                 y3="1.14844"
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                              </property>
                           </atom>
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                                 x3="1.667717"
                                 y3="-0.097364"
                                 z3="-0.432095">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.998541"
                                 y3="2.012411"
                                 z3="0.760327">
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                              </property>
                           </atom>
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                                 id="a21"
                                 x3="0.272651"
                                 y3="0.019999"
                                 z3="-0.289784">
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                           </atom>
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                                 id="a22"
                                 x3="0.610194"
                                 y3="2.14103"
                                 z3="0.910599">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.253584"
                                 y3="0.536395"
                                 z3="0.250426">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.717817"
                                 y3="0.542354"
                                 z3="0.150857">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.378909"
                                 y3="1.274323"
                                 z3="0.724019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.459205"
                                 y3="-0.684161"
                                 z3="-0.455397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-7.86793"
                                 y3="-0.399085"
                                 z3="-0.200692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-7.683506"
                                 y3="0.813624"
                                 z3="0.501941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.767347"
                                 y3="-1.145625"
                                 z3="-0.677134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.240199"
                                 y3="-0.654575"
                                 z3="1.235603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.086682"
                                 y3="-2.236941"
                                 z3="0.422252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="8.266489"
                                 y3="-2.801087"
                                 z3="1.676278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="9.674966"
                                 y3="-2.449534"
                                 z3="0.643936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="8.023168"
                                 y3="0.767118"
                                 z3="0.450058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="8.906268"
                                 y3="-0.14813"
                                 z3="1.693372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.354771"
                                 y3="0.443389"
                                 z3="-1.093233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.982958"
                                 y3="-1.177393"
                                 z3="-1.806048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="8.735567"
                                 y3="-4.706888"
                                 z3="0.11425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="8.614061"
                                 y3="-3.609398"
                                 z3="-1.302909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.164866"
                                 y3="-3.986588"
                                 z3="-0.327793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="10.491707"
                                 y3="1.087169"
                                 z3="0.190802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="9.802128"
                                 y3="0.268519"
                                 z3="-1.251867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="10.731944"
                                 y3="-0.665065"
                                 z3="-0.046508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.090291"
                                 y3="-0.961336"
                                 z3="-0.952067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.681609"
                                 y3="2.770449"
                                 z3="1.156512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.399324"
                                 y3="-0.739548"
                                 z3="-0.690603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.199581"
                                 y3="3.014411"
                                 z3="1.434151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.888874"
                                 y3="2.215436"
                                 z3="1.087873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.985717"
                                 y3="1.960621"
                                 z3="1.032683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.226426"
                                 y3="2.214759"
                                 z3="1.268344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.596971"
                                 y3="-1.245642"
                                 z3="-0.815954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-8.556397"
                                 y3="1.36695"
                                 z3="0.857013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-6.949573"
                                 y3="-2.07915"
                                 z3="-1.216047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a48" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a49" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a29 a53" order="S"/>
                        </bondArray>
                        <formula concise="C20H24N4O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">376.2377999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H24N4O5/c1-3-23(4-2)13-14-29-19(25)15-5-7-16(8-6-15)21-20(26)22-17-9-11-18(12-10-17)24(27)28/h5-12,21-22H,3-4,13-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,11,12,19,20,21,22,25,26,28,29,10,13,17,18,23,27,16,24,7,8,6,9,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1,27.1,28.1/rA:53OO1O1O1O1NNNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s6;s6;s6;s1s10;s11;s12;s1s2;s16;s7;s17;s17;s18s19;s18s20;s8;s3s7s8;s23;s23;s9;s25s27;s26s27;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s19;s20;s21;s22;s7;s8;s25;s26;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5699291 0.0318035 0.0304295</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= 293 293 293 293 293 MxSgAt= 53 MxSgA2= 53.</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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= 24753 NPrTT= 126934 LenC2= 15378 LenP2D= 46983.</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= 338 RedAO= T EigKep= 4.66D-04 NBF= 338</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338</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= 290 290 290 290 290 MxSgAt= 53 MxSgA2= 53.</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">-1369.15346424038</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.57807751045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.575386729935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.46464939440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.113428116047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1369.55486143437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.090212039967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1369.80425753299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.249396098624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1369.81951627460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015258741608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1369.83584835956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016332084962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1369.84332808768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007479728118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1369.84469165457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001363566896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1369.84477837598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000086721406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1369.84480370755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025331573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1369.84481101286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007305304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1369.84481697540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005962544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1369.84481563273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001342669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1369.84481902229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003389558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1369.84481960023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000577936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1369.84481969560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000095373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1369.84481969719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1369.84481969725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1369.84481969723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000019</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">-1369.84481970</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.364661534760e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.050053397472e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.889219903343e+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=      365444 IEndB=      365444 NGot=   402653184 MDV=   402418963</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402418963 LenY=   402304278</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">1.48876909e+00 1.65511941e+00 1.40663129e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="53">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="53">8 8 8 8 8 7 7 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015654558 -0.010295505 -0.010149527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.042208684 0.049247516 0.028782341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012079641 -0.054810453 -0.035165779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.080223632 0.045192180 0.032220574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003928756 -0.082732560 -0.051912969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001372720 0.002314178 0.020311229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001841669 -0.007247723 -0.004631274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005140377 -0.004759472 -0.003280367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.061357251 0.030840488 0.016256399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004310096 -0.003992539 -0.006103308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005387981 0.002713095 -0.010144856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004738506 0.000834450 -0.010611644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003932523 -0.006042975 -0.002216706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000767817 -0.002863007 -0.002138444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002527378 0.001900339 -0.002354439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036117178 -0.033435781 -0.020020093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008101731 0.002635041 0.001283692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020401545 0.008954918 0.006879387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003616422 -0.007049826 -0.004658485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006061972 0.007904447 0.004959460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005505884 -0.014060945 -0.008961506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000475350 -0.000794099 -0.000530543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013713921 0.014295965 0.008255540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013980275 0.062128193 0.039936788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003500105 -0.000846642 -0.000743720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013646449 -0.009210009 -0.006421594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010572873 0.003594218 0.001769834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016202479 0.002083172 0.002082400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010203025 -0.009698531 -0.005532029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003179557 0.000411047 -0.001283015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003176888 0.002502159 -0.004326281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001178971 0.001617374 0.003924579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006000288 0.000649988 0.000177613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000674545 -0.005140958 0.000729698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000777460 -0.001241148 0.003980185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003408415 -0.000066010 0.000975696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008321255 0.000270911 0.003475380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001881898 -0.006588464 0.003368177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002484834 0.001721078 -0.003245893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005715300 -0.000642122 0.002201449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005010432 0.005339634 0.001840955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003202444 0.000561020 -0.002919648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004087830 -0.003790739 0.002428760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000497350 0.002092672 0.001323915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000852072 -0.000953963 -0.000617002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002076962 0.004670450 0.002961955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003896480 0.004452570 0.003063100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000727740 -0.001049995 -0.000595087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000931814 -0.001006713 -0.000657571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001333067 0.004485976 0.002773882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005282216 0.004234823 0.002896431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001525282 -0.001754543 -0.001171646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000684155 0.002426821 0.001534007</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.082732560</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017120224</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">-1369.87316658960</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1369.87319228042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025690819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1369.87319217745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000102974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1369.87319238012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000202675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1369.87319240973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1369.87319241717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1369.87319241760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1369.87319241775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1369.87319241776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-1369.87319242</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.363402950519e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.984558431361e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.857160330685e+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=      365444 IEndB=      365444 NGot=   402653184 MDV=   402418963</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402418963 LenY=   402304278</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="338">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="338">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.363402950519D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8994.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-19T10:48:03.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="338">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</array>
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                            delimiter="|"
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                            size="338">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S</array>
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                             dictRef="g:totaloccup"
                             rows="338">1.13231 0.85936 0.94334 0.88921 1.08770 1.15746 1.20454 0.28425 0.31723 0.39890 1.13242 0.85924 0.96952 0.83789 1.19618 1.13956 1.08173 0.31001 0.33782 0.36505 1.13240 0.85927 0.96837 0.84026 1.30288 1.06520 1.06185 0.42470 0.25530 0.33390 1.13259 0.85895 0.98081 0.90561 1.06484 1.19257 1.09511 0.25194 0.36058 0.35291 1.13259 0.85894 0.98133 0.90552 1.37865 0.95937 1.01399 0.43551 0.22093 0.30348 1.15953 0.83075 0.83788 0.78700 0.88176 0.89639 1.19564 0.05657 0.05279 0.41842 1.15912 0.83117 0.81760 0.76090 0.96019 1.03271 1.12636 0.17512 0.25262 0.40122 1.15912 0.83116 0.81745 0.76370 0.95575 1.03402 1.12839 0.15376 0.26797 0.40767 1.15949 0.83052 0.90063 0.55752 1.01878 0.98465 0.98342 0.15692 0.14208 0.23233 1.17433 0.81420 0.73382 0.63953 0.80868 0.93565 0.89198 0.05083 0.17759 0.14200 1.17436 0.81425 0.73436 0.61492 0.91956 0.80367 0.89784 0.16983 0.03373 0.16089 1.17436 0.81423 0.73464 0.61807 0.85604 0.84977 0.91414 0.06588 0.13351 0.16977 1.17447 0.81403 0.75665 0.60146 0.68238 0.96375 0.92731 0.06916 0.18901 0.13476 1.17423 0.81432 0.72815 0.67089 0.91105 0.89223 0.91773 0.19854 0.16529 0.21601 1.17423 0.81433 0.72797 0.66702 0.88866 0.92140 0.91104 0.15561 0.22468 0.20685 1.17450 0.81380 0.80402 0.19195 0.94138 0.78951 0.76807 0.07719 0.11858 0.14178 1.17428 0.81387 0.75177 0.45967 0.89453 0.89694 0.84796 -0.06502 -0.09723 0.09727 1.17442 0.81404 0.76991 0.29889 0.80416 0.91678 0.84672 -0.08909 -0.09500 0.07097 1.17438 0.81390 0.75287 0.58881 0.93178 0.88786 0.79606 0.02257 0.17900 0.20376 1.17438 0.81398 0.75432 0.54991 0.93700 0.88441 0.79750 0.08900 0.15877 0.18804 1.17430 0.81403 0.74894 0.55008 0.94626 0.88465 0.81696 0.02154 0.15481 0.19636 1.17429 0.81407 0.74561 0.54787 0.92810 0.88415 0.83736 0.12304 0.17517 0.23118 1.17442 0.81403 0.77136 0.30919 0.84680 0.88786 0.83077 -0.10414 -0.10232 0.07306 1.17442 0.81433 0.79158 0.12115 0.85110 0.84772 0.81597 0.11047 0.06878 0.11020 1.17430 0.81409 0.74611 0.55151 0.91007 0.89877 0.83958 0.06479 0.20256 0.23473 1.17430 0.81406 0.75000 0.55746 0.97068 0.86523 0.81036 0.07922 0.08347 0.17794 1.17433 0.81400 0.76555 0.35271 0.82407 0.89565 0.87885 -0.08020 -0.08249 0.10332 1.17437 0.81404 0.75530 0.54703 0.96120 0.86890 0.79321 0.13848 0.12032 0.17740 1.17437 0.81398 0.75406 0.57692 0.91614 0.90425 0.80011 0.06492 0.17861 0.19924 0.51206 0.23756 0.51296 0.27394 0.51554 0.29197 0.51465 0.28165 0.51414 0.26835 0.51512 0.29045 0.51297 0.26177 0.51342 0.24759 0.51397 0.27240 0.51056 0.25698 0.51667 0.27143 0.51400 0.27224 0.51032 0.25731 0.51666 0.27337 0.50978 0.21330 0.51078 0.22114 0.50288 0.18876 0.51921 0.25062 0.49723 0.20610 0.49690 0.20521 0.51768 0.24669 0.50000 0.18402 0.50605 0.21061 0.50551 0.21032</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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="53">O O O O O N N N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="53">-0.274276 -0.229448 -0.244124 -0.195911 -0.190320 -0.116726 -0.517011 -0.518992 0.033667 -0.368601 -0.323405 -0.330409 -0.312972 -0.688454 -0.691765 0.179228 0.225964 0.488190 -0.351002 -0.347305 -0.307947 -0.460832 0.498976 0.294271 -0.436525 -0.282723 0.354203 -0.350256 -0.382631 0.250381 0.213099 0.192491 0.203705 0.217506 0.194428 0.225264 0.238992 0.213625 0.232461 0.211895 0.213759 0.232374 0.209969 0.276913 0.268083 0.308356 0.230166 0.296670 0.297888 0.235622 0.315982 0.283340 0.284166</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
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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">24  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <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>
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                           <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>
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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>
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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>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
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                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="338">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="338">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="338">1.13239 0.85930 0.94746 0.90560 1.06683 1.14006 1.21090 0.28248 0.31949 0.41621 1.13252 0.85917 0.97334 0.85925 1.20169 1.11480 1.06080 0.34568 0.33588 0.37991 1.13250 0.85920 0.97192 0.86215 1.30555 1.03189 1.05095 0.43795 0.26325 0.35348 1.13276 0.85884 0.99031 0.92992 1.08683 1.13327 1.06664 0.30338 0.35308 0.36409 1.13276 0.85883 0.99087 0.92992 1.36790 0.91572 1.00254 0.45313 0.23379 0.32802 1.15937 0.83096 0.82585 0.75243 0.89253 0.89964 1.22215 0.05434 0.03950 0.43358 1.15910 0.83117 0.81916 0.75131 0.96714 1.02824 1.13338 0.16539 0.23671 0.40652 1.15910 0.83117 0.81892 0.75446 0.96295 1.03113 1.13370 0.14629 0.25435 0.40916 1.15966 0.83047 0.89399 0.64690 0.99636 0.95382 0.95910 0.15949 0.12893 0.25083 1.17433 0.81422 0.73520 0.62655 0.79680 0.94365 0.89661 0.03845 0.19436 0.15155 1.17436 0.81427 0.73452 0.61360 0.91544 0.81103 0.89453 0.17720 0.03410 0.15913 1.17436 0.81426 0.73399 0.62133 0.88547 0.83353 0.90235 0.08828 0.11318 0.16987 1.17448 0.81403 0.75448 0.61240 0.66113 0.97274 0.93185 0.06120 0.17381 0.14827 1.17426 0.81434 0.72725 0.67782 0.91527 0.88463 0.90412 0.21998 0.15799 0.19557 1.17426 0.81435 0.72733 0.67400 0.88064 0.91380 0.90959 0.15039 0.21702 0.20715 1.17460 0.81383 0.80277 0.23938 0.92337 0.78044 0.74820 0.07257 0.11237 0.15195 1.17432 0.81391 0.75135 0.47351 0.88611 0.89688 0.83696 -0.07906 -0.11241 0.12325 1.17442 0.81408 0.76918 0.30514 0.80395 0.92055 0.83605 -0.09198 -0.11319 0.09384 1.17440 0.81394 0.75335 0.59174 0.92363 0.89601 0.78324 0.02611 0.16975 0.20827 1.17440 0.81400 0.75521 0.55745 0.93148 0.89056 0.78324 0.08501 0.15273 0.19096 1.17433 0.81406 0.75001 0.55598 0.93857 0.88685 0.80592 0.03823 0.15056 0.20374 1.17432 0.81409 0.74492 0.56032 0.92232 0.88280 0.82865 0.12089 0.16271 0.23784 1.17443 0.81407 0.77088 0.31363 0.83191 0.90020 0.82665 -0.10087 -0.11574 0.08534 1.17445 0.81437 0.79112 0.12732 0.84367 0.84459 0.80987 0.13471 0.06162 0.11750 1.17432 0.81411 0.74553 0.56489 0.90827 0.89356 0.83109 0.07604 0.18456 0.23397 1.17434 0.81408 0.75120 0.56511 0.95765 0.86888 0.80364 0.07022 0.10153 0.19076 1.17436 0.81403 0.76606 0.35777 0.79931 0.90779 0.87667 -0.09164 -0.10737 0.11139 1.17439 0.81405 0.75641 0.55279 0.95298 0.87388 0.78659 0.12973 0.12324 0.18196 1.17439 0.81401 0.75533 0.57866 0.91262 0.90728 0.79089 0.06591 0.16725 0.19770 0.51279 0.25083 0.51650 0.26662 0.51301 0.29639 0.51775 0.27461 0.51658 0.25567 0.51293 0.29512 0.51107 0.25777 0.51468 0.24484 0.50934 0.28231 0.50903 0.26313 0.51252 0.27878 0.50933 0.28206 0.50917 0.26535 0.51235 0.28128 0.51102 0.21580 0.50988 0.21785 0.50565 0.18730 0.51509 0.26455 0.49875 0.20492 0.49841 0.20307 0.51425 0.25794 0.50363 0.17954 0.50640 0.20552 0.50611 0.20654</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="53">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="53">O O O O O N N N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="53">-0.280719 -0.263041 -0.268850 -0.219104 -0.213471 -0.110353 -0.498127 -0.501233 0.020444 -0.371711 -0.328193 -0.336622 -0.304404 -0.671228 -0.668519 0.180512 0.235181 0.487959 -0.340457 -0.335050 -0.318255 -0.448853 0.499509 0.280791 -0.426339 -0.297407 0.391625 -0.346025 -0.364038 0.236386 0.216874 0.190599 0.207635 0.227747 0.191944 0.231160 0.240480 0.208349 0.227838 0.208704 0.208615 0.225478 0.206377 0.273180 0.272275 0.307056 0.220366 0.296333 0.298520 0.227803 0.316835 0.288077 0.287350</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.91197488e+00 1.54331808e+00 1.31415563e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.8598 3.9227 3.3403</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.0825</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-245.6888 -160.6944 -170.3738</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-40.4446 -12.3207 6.1238</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-53.4364 31.5579 21.8785 -40.4446 -12.3207 6.1238</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">1102.2007 68.3888 -19.0941 -36.2738 147.8226 131.8441 -30.2672 23.6609 20.5990 -23.5918</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-51202.6280 -2183.6608 -544.7125 -1446.0583 -795.1819 659.1069 -162.1565 -271.7893 -204.5223 -7127.1944 -6858.0483 -445.1103 -215.9570 -163.1844 261.0128</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1369.8731924</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.724E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.312E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-39.728686,23.4625268,16.2661593,-30.0695611,-9.1601397,4.5528869</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H24N4O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.9119749 1.5433181 1.3141556</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="4.41994093"
                        y3="-0.35502351"
                        z3="-0.73036672">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000006774 -0.000004434 0.000020990</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000006431 -0.000018614 0.000001858</array>
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               <formula convention="iupac:inchi"
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      </module>
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                  <scalar dataType="xsd:string">GINC-KIMIK2031</scalar>
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               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
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                  <scalar dataType="xsd:string">000233631</scalar>
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                  <scalar dataType="xsd:string">Gaussian 09</scalar>
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                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
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               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
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            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H24N4O5)]</scalar>
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               <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="4.41994"
                        y3="-0.35502"
                        z3="-0.73037"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.83884"
                        y3="1.66162"
                        z3="0.37389"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.57444"
                        y3="-0.53814"
                        z3="-0.48415"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-10.22404"
                        y3="-0.17986"
                        z3="0.00781"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-9.38374"
                        y3="-2.00353"
                        z3="-1.07986"/>
                  <atom elementType="N"
                        id="a6"
                        x3="7.98112"
                        y3="-1.31663"
                        z3="0.12905"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.65896"
                        y3="1.35852"
                        z3="0.57919"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-3.97525"
                        y3="1.07744"
                        z3="0.51707"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-9.23775"
                        y3="-0.89002"
                        z3="-0.43844"/>
                  <atom elementType="C"
                        id="a10"
                        x3="6.5149"
                        y3="-1.22455"
                        z3="0.31859"/>
                  <atom elementType="C"
                        id="a11"
                        x3="8.5782"
                        y3="-2.58444"
                        z3="0.62298"/>
                  <atom elementType="C"
                        id="a12"
                        x3="8.69842"
                        y3="-0.09661"
                        z3="0.59507"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.88996"
                        y3="-0.54126"
                        z3="-0.91335"/>
                  <atom elementType="C"
                        id="a14"
                        x3="8.2519"
                        y3="-3.79202"
                        z3="-0.27621"/>
                  <atom elementType="C"
                        id="a15"
                        x3="10.00853"
                        y3="0.16104"
                        z3="-0.17275"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.02372"
                        y3="0.80187"
                        z3="-0.05249"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.54457"
                        y3="0.88981"
                        z3="0.08517"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.2663"
                        y3="1.14844"
                        z3="0.38661"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.66772"
                        y3="-0.09736"
                        z3="-0.4321"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.99854"
                        y3="2.01241"
                        z3="0.76033"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.27265"
                        y3="0.0200"
                        z3="-0.28978"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.61019"
                        y3="2.14103"
                        z3="0.9106"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.25358"
                        y3="0.5364"
                        z3="0.25043"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.71782"
                        y3="0.54235"
                        z3="0.15086"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.37891"
                        y3="1.27432"
                        z3="0.72402"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.4592"
                        y3="-0.68416"
                        z3="-0.4554"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-7.86793"
                        y3="-0.39909"
                        z3="-0.20069"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-7.68351"
                        y3="0.81362"
                        z3="0.50194"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-6.76735"
                        y3="-1.14563"
                        z3="-0.67713"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.2402"
                        y3="-0.65458"
                        z3="1.2356"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.08668"
                        y3="-2.23694"
                        z3="0.42225"/>
                  <atom elementType="H"
                        id="a32"
                        x3="8.26649"
                        y3="-2.80109"
                        z3="1.67628"/>
                  <atom elementType="H"
                        id="a33"
                        x3="9.67497"
                        y3="-2.44953"
                        z3="0.64394"/>
                  <atom elementType="H"
                        id="a34"
                        x3="8.02317"
                        y3="0.76712"
                        z3="0.45006"/>
                  <atom elementType="H"
                        id="a35"
                        x3="8.90627"
                        y3="-0.14813"
                        z3="1.69337"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.35477"
                        y3="0.44339"
                        z3="-1.09323"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.98296"
                        y3="-1.17739"
                        z3="-1.80605"/>
                  <atom elementType="H"
                        id="a38"
                        x3="8.73557"
                        y3="-4.70689"
                        z3="0.11425"/>
                  <atom elementType="H"
                        id="a39"
                        x3="8.61406"
                        y3="-3.6094"
                        z3="-1.30291"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.16487"
                        y3="-3.98659"
                        z3="-0.32779"/>
                  <atom elementType="H"
                        id="a41"
                        x3="10.49171"
                        y3="1.08717"
                        z3="0.1908"/>
                  <atom elementType="H"
                        id="a42"
                        x3="9.80213"
                        y3="0.26852"
                        z3="-1.25187"/>
                  <atom elementType="H"
                        id="a43"
                        x3="10.73194"
                        y3="-0.66507"
                        z3="-0.04651"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.09029"
                        y3="-0.96134"
                        z3="-0.95207"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.68161"
                        y3="2.77045"
                        z3="1.15651"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.39932"
                        y3="-0.73955"
                        z3="-0.6906"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.19958"
                        y3="3.01441"
                        z3="1.43415"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.88887"
                        y3="2.21544"
                        z3="1.08787"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.98572"
                        y3="1.96062"
                        z3="1.03268"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.22643"
                        y3="2.21476"
                        z3="1.26834"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.59697"
                        y3="-1.24564"
                        z3="-0.81595"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-8.5564"
                        y3="1.36695"
                        z3="0.85701"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-6.94957"
                        y3="-2.07915"
                        z3="-1.21605"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a48" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a49" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
               </bondArray>
               <formula concise="C20H24N4O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">376.2377999999997</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/C20H24N4O5/c1-3-23(4-2)13-14-29-19(25)15-5-7-16(8-6-15)21-20(26)22-17-9-11-18(12-10-17)24(27)28/h5-12,21-22H,3-4,13-14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,11,12,19,20,21,22,25,26,28,29,10,13,17,18,23,27,16,24,7,8,6,9,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1,27.1,28.1/rA:53OO1O1O1O1NNNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s6;s6;s6;s1s10;s11;s12;s1s2;s16;s7;s17;s17;s18s19;s18s20;s8;s3s7s8;s23;s23;s9;s25s27;s26s27;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s19;s20;s21;s22;s7;s8;s25;s26;s28;s29;/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-3134.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=000233631-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">000233631</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">16 16 16 16 16 14 14 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="53">0 0 0 0 0 2 2 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000209 0.000044 0.085732 0.023694</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">-1.650343e-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">2394.1219370835</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">338</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">792</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">338</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">106</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">106</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">C20H24N4O5</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="-4.24796"
                                 y3="0.273062"
                                 z3="-0.762924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.594561"
                                 y3="-1.973714"
                                 z3="-0.221109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.728642"
                                 y3="0.651805"
                                 z3="-0.316763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="10.379755"
                                 y3="0.469477"
                                 z3="0.243554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="9.476404"
                                 y3="2.477907"
                                 z3="-0.360638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-7.857355"
                                 y3="0.846423"
                                 z3="0.231447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.881361"
                                 y3="-1.487414"
                                 z3="0.204732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="4.184198"
                                 y3="-1.11224"
                                 z3="0.270019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="9.369855"
                                 y3="1.232431"
                                 z3="-0.028864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-6.391051"
                                 y3="0.764438"
                                 z3="0.424906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-8.514007"
                                 y3="1.921576"
                                 z3="1.01928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-8.527924"
                                 y3="-0.478593"
                                 z3="0.353274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.722146"
                                 y3="0.444157"
                                 z3="-0.926052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-8.228076"
                                 y3="3.33085"
                                 z3="0.466603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-9.816116"
                                 y3="-0.580141"
                                 z3="-0.484915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.81145"
                                 y3="-1.003117"
                                 z3="-0.394508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.33175"
                                 y3="-1.06731"
                                 z3="-0.249834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.483559"
                                 y3="-1.287895"
                                 z3="0.040205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.49124"
                                 y3="0.052004"
                                 z3="-0.477053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.747002"
                                 y3="-2.303997"
                                 z3="0.128183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.094347"
                                 y3="-0.044982"
                                 z3="-0.337344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.356443"
                                 y3="-2.41415"
                                 z3="0.272552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.441613"
                                 y3="-0.472863"
                                 z3="0.18018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.90985"
                                 y3="-0.549171"
                                 z3="0.023923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.591258"
                                 y3="-1.264383"
                                 z3="0.475131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.603996"
                                 y3="0.894777"
                                 z3="-0.185078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="8.019269"
                                 y3="0.645398"
                                 z3="0.04375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="7.877769"
                                 y3="-0.713043"
                                 z3="0.40842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="6.894011"
                                 y3="1.446903"
                                 z3="-0.251182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.103922"
                                 y3="-0.010832"
                                 z3="1.171739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.007629"
                                 y3="1.731852"
                                 z3="0.793888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-8.225078"
                                 y3="1.872479"
                                 z3="2.099854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-9.604215"
                                 y3="1.744346"
                                 z3="0.979724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.814766"
                                 y3="-1.250002"
                                 z3="0.007805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-8.751585"
                                 y3="-0.718394"
                                 z3="1.423127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.142352"
                                 y3="-0.478302"
                                 z3="-1.362452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.830878"
                                 y3="1.283971"
                                 z3="-1.628277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-8.7551"
                                 y3="4.095965"
                                 z3="1.066785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-8.569183"
                                 y3="3.404074"
                                 z3="-0.580731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.149738"
                                 y3="3.573187"
                                 z3="0.491587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-10.263995"
                                 y3="-1.586158"
                                 z3="-0.381561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-9.591756"
                                 y3="-0.399358"
                                 z3="-1.550578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-10.575548"
                                 y3="0.157924"
                                 z3="-0.168326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.943605"
                                 y3="1.003782"
                                 z3="-0.76838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.402139"
                                 y3="-3.163612"
                                 z3="0.301458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.549702"
                                 y3="0.816859"
                                 z3="-0.514968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.084328"
                                 y3="-3.376387"
                                 z3="0.564657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.141098"
                                 y3="-2.43678"
                                 z3="0.482509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.225732"
                                 y3="-2.097066"
                                 z3="0.542713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.472078"
                                 y3="-2.318048"
                                 z3="0.757172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.723265"
                                 y3="1.496861"
                                 z3="-0.40984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="8.768868"
                                 y3="-1.30544"
                                 z3="0.630213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="7.043131"
                                 y3="2.493632"
                                 z3="-0.529073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a48" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a49" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a29 a53" order="S"/>
                        </bondArray>
                        <formula concise="C20H24N4O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">376.2377999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H24N4O5/c1-3-23(4-2)13-14-29-19(25)15-5-7-16(8-6-15)21-20(26)22-17-9-11-18(12-10-17)24(27)28/h5-12,21-22H,3-4,13-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,11,12,19,20,21,22,25,26,28,29,10,13,17,18,23,27,16,24,7,8,6,9,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1,27.1,28.1/rA:53OO1O1O1O1NNNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s6;s6;s6;s1s10;s11;s12;s1s2;s16;s7;s17;s17;s18s19;s18s20;s8;s3s7s8;s23;s23;s9;s25s27;s26s27;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s19;s20;s21;s22;s7;s8;s25;s26;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5699291 0.0318035 0.0304295</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= 24753 NPrTT= 126934 LenC2= 15378 LenP2D= 46983.</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= 338 RedAO= T EigKep= 4.66D-04 NBF= 338</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338</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= 290 290 290 290 290 MxSgAt= 53 MxSgA2= 53.</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">-1369.16045321498</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1369.28357597081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.123122755827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.35797846599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.925597504820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.28826673281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.069711733182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.63718810635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.348921373543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1369.78872828504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.151540178689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1369.75658374857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.032144536468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1369.82498881965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.068405071078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1369.86151538441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036526564761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1369.86889403907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007378654657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1369.87308398732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004189948258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1369.87339461721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000310629888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1369.87342344669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028829484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1369.87324127252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000182174173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1369.87324345096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002178440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1369.87324385701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000406047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1369.87324972362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005866608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1369.87325025632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000532703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1369.87325031236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1369.87325032427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1369.87325032465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1369.87325032475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1369.87325032470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000047</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1369.87325032</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.363402619195e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.984557280676e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.857159474073e+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=      366004 IEndB=      366004 NGot=   939524096 MDV=   939289315</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939289315 LenY=   939174630</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=    53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     54 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=111</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= 939523224 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= 500000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 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 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 0 Test12= 2.46D-14 1.00D-09 XBig12= 1.48D+03 2.32D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 159 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 1 Test12= 2.46D-14 1.00D-09 XBig12= 6.12D+02 4.83D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 2 Test12= 2.46D-14 1.00D-09 XBig12= 1.54D+00 1.16D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 3 Test12= 2.46D-14 1.00D-09 XBig12= 1.53D-03 3.54D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">110 vectors produced by pass 4 Test12= 2.46D-14 1.00D-09 XBig12= 2.81D-07 4.28D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">23 vectors produced by pass 5 Test12= 2.46D-14 1.00D-09 XBig12= 3.35D-11 6.78D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.46D-14 1.00D-09 XBig12= 8.36D-15 1.09D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.95D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 771 with 162 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 327.06 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">573.285 31.179 265.736 10.805 -24.617 142.173</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">880.760 61.971 605.009 26.910 -96.047 237.144</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">PT6765.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-19T11:16:21.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="106">-18.80518 -18.79485 -18.79459 -18.77177 -18.75898 -14.20641 -14.08279 -14.07863 -13.98800 -10.07273 -10.02982 -9.99741 -9.98496 -9.97480 -9.94930 -9.94646 -9.94610 -9.94202 -9.93313 -9.93302 -9.93288 -9.92903 -9.92579 -9.92244 -9.92056 -9.91949 -9.91684 -9.88343 -9.88068 -1.10329 -1.00517 -1.00419 -0.94773 -0.92790 -0.91245 -0.89290 -0.83581 -0.81882 -0.79731 -0.74764 -0.71862 -0.71569 -0.69996 -0.69345 -0.68578 -0.66369 -0.64342 -0.61729 -0.60468 -0.59287 -0.58285 -0.56103 -0.55844 -0.55127 -0.53483 -0.52427 -0.51376 -0.50701 -0.50045 -0.48429 -0.47412 -0.46412 -0.45189 -0.43767 -0.43698 -0.42936 -0.42655 -0.42309 -0.42038 -0.41739 -0.41200 -0.40468 -0.39987 -0.39753 -0.39471 -0.39130 -0.38921 -0.38224 -0.37945 -0.37881 -0.36135 -0.35614 -0.34805 -0.33959 -0.33912 -0.33476 -0.32536 -0.31980 -0.31388 -0.31163 -0.30950 -0.30190 -0.29301 -0.28812 -0.28767 -0.26709 -0.25901 -0.25695 -0.25405 -0.24868 -0.24755 -0.23728 -0.23368 -0.23066 -0.21768 -0.16158</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="232">-0.13455 -0.09269 -0.07090 -0.05770 -0.05603 -0.02094 -0.01116 0.00987 0.04439 0.04819 0.05730 0.07469 0.07776 0.08557 0.08707 0.08849 0.09135 0.09847 0.10250 0.10487 0.11809 0.12014 0.12375 0.12768 0.12908 0.13636 0.14085 0.14403 0.14660 0.15010 0.15294 0.15400 0.15910 0.16376 0.16971 0.17147 0.17289 0.17921 0.18079 0.18363 0.18631 0.19063 0.19604 0.19934 0.20490 0.20898 0.21300 0.21391 0.22292 0.22351 0.22709 0.23356 0.23857 0.24849 0.25385 0.25635 0.25967 0.26429 0.26925 0.27373 0.27626 0.27813 0.28598 0.29241 0.29299 0.30031 0.30294 0.30466 0.30737 0.31271 0.31369 0.31678 0.32013 0.32811 0.32929 0.33266 0.33510 0.34356 0.34474 0.34959 0.35379 0.35792 0.36564 0.36868 0.37082 0.37587 0.37824 0.38036 0.38635 0.39367 0.39958 0.40294 0.40589 0.40693 0.40995 0.41612 0.41967 0.43020 0.43156 0.44187 0.44508 0.45037 0.45429 0.45880 0.46186 0.47142 0.47823 0.48342 0.48670 0.49623 0.51869 0.51968 0.52893 0.53226 0.53668 0.53985 0.54654 0.57026 0.57778 0.58888 0.59743 0.60166 0.60659 0.61476 0.62880 0.64141 0.64952 0.66357 0.67751 0.68149 0.68977 0.70139 0.72218 0.73724 0.74050 0.74936 0.75630 0.76327 0.77032 0.77395 0.79112 0.79930 0.81558 0.82830 0.85077 0.85866 0.87359 0.87885 0.89043 0.89759 0.90011 0.90625 0.91086 0.91905 0.92180 0.93237 0.94305 0.94663 0.95494 0.96081 0.96777 0.97276 0.98097 0.99351 1.01995 1.02442 1.03622 1.05473 1.06220 1.06922 1.07405 1.07739 1.09609 1.10348 1.11054 1.11782 1.13074 1.14193 1.14767 1.18243 1.18851 1.19006 1.20307 1.22175 1.24574 1.27011 1.29287 1.29511 1.32263 1.33826 1.36622 1.38038 1.38910 1.39421 1.43398 1.47772 1.49879 1.50903 1.54562 1.70142 1.71323 1.75081 1.76899 22.23602 22.28642 22.37550 22.47965 22.48953 22.51989 22.52552 22.54129 22.55524 22.55714 22.57168 22.59057 22.62197 22.64099 22.64622 22.65295 22.68320 22.71179 22.74061 22.76450 31.34771 31.43733 31.49146 31.53803 41.45314 41.52063 41.52296 41.55918 41.56075</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="53">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="53">O O O O O N N N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="53">-0.280680 -0.262995 -0.268867 -0.219099 -0.213458 -0.110316 -0.498215 -0.501167 0.020431 -0.371381 -0.328197 -0.336608 -0.304632 -0.671187 -0.668626 0.180431 0.235034 0.487963 -0.340328 -0.335029 -0.318093 -0.448922 0.499301 0.280852 -0.426230 -0.297569 0.391784 -0.346232 -0.363946 0.236316 0.216781 0.190585 0.207609 0.227743 0.191947 0.231187 0.240538 0.208336 0.227825 0.208675 0.208643 0.225505 0.206402 0.273146 0.272275 0.306997 0.220384 0.296349 0.298525 0.227787 0.316928 0.288129 0.287368</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O O O N N N N 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="29">-0.280680 -0.262995 -0.268867 -0.219099 -0.213458 -0.110316 -0.201866 -0.202642 0.020431 0.081716 0.069997 0.083081 0.167092 -0.026350 -0.028077 0.180431 0.235034 0.487963 -0.067182 -0.062754 -0.011096 -0.228538 0.499301 0.280852 -0.198443 0.019359 0.391784 -0.058103 -0.076578</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.86088895e+00 -1.90027404e+00 8.30967189e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.73284980e+02 3.11786968e+01 2.65735555e+02 1.08050510e+01 -2.46173693e+01 1.42172805e+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">-3.5298 -0.0015 0.0006 0.0010 1.3987 5.2402 8.6293 11.5260 17.1217</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="153">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="153">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="153">7.7258 11.1645 16.5131 25.8587 32.4103 36.9546 56.6321 61.6661 67.3077 70.6598 77.2807 84.1118 88.6956 104.4945 121.7179 144.0004 152.0276 168.3614 179.2756 202.1141 243.0070 245.2636 254.3434 285.3982 295.3243 298.7622 309.7816 314.5961 349.5499 372.0733 384.3565 394.1465 413.0060 416.6722 428.6569 450.7174 459.2311 471.9117 506.0715 509.3423 521.3348 539.5899 601.2486 623.4137 630.2951 634.6854 666.3909 666.8696 678.1858 700.9879 736.0558 737.6734 746.0351 757.8716 767.9328 775.0323 793.9007 795.3587 805.7054 815.8263 831.8329 838.4259 878.0696 880.8017 881.1121 903.8671 917.8538 977.6010 980.3912 989.2832 995.9334 1000.8786 1005.2344 1006.9073 1010.4929 1047.2086 1060.3563 1070.0579 1076.1412 1081.0468 1084.2876 1097.3003 1119.0189 1124.3640 1125.7593 1167.6917 1180.5567 1182.6247 1186.2241 1207.6224 1225.4791 1247.6980 1251.0439 1254.8721 1280.6487 1282.2419 1291.5566 1299.1239 1301.3142 1309.1784 1328.3140 1353.4811 1364.2466 1369.8645 1372.5855 1383.1772 1386.2531 1388.3287 1389.7185 1422.6968 1431.4362 1447.1850 1461.1619 1463.2106 1472.2147 1479.5258 1484.8040 1487.4948 1488.1278 1491.0144 1499.8763 1504.2846 1521.1113 1588.3842 1599.4879 1613.6699 1615.9993 1622.8540 1660.6688 2857.8966 2869.5143 2919.0753 2981.8350 2983.5202 3027.3689 3033.4675 3037.9281 3054.6329 3074.2829 3076.5063 3090.6541 3091.1021 3111.8606 3121.7027 3126.7649 3163.6833 3173.4991 3178.6455 3185.8406 3204.3244 3206.7653 3514.4474 3526.5466</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="153">4.6377 4.0522 4.7456 7.8192 4.0546 5.9013 5.5659 5.3426 3.3272 6.3614 2.7637 4.7040 3.4638 3.7204 5.7022 4.2577 4.4698 2.8258 2.6204 1.3425 3.3229 3.0559 2.3707 2.5227 3.6320 3.6468 4.2441 3.7954 6.1623 6.0493 4.7992 3.4444 2.9619 2.9973 4.2646 3.5570 1.7571 3.5083 3.0468 7.1911 4.0947 2.3358 7.0767 7.1125 7.1461 1.2057 6.7907 4.6793 4.2424 10.0271 4.6895 3.2177 2.9452 4.4929 4.2759 7.4754 1.2484 1.1837 2.0517 2.8926 1.3904 1.4126 1.4928 1.8664 3.2213 5.2016 2.1964 1.3424 1.3609 2.2416 4.9195 3.7307 3.0717 1.3965 1.3170 3.3567 2.5695 2.2027 2.1554 2.6041 2.1875 2.9610 1.2937 1.4130 1.6099 2.4494 1.6017 1.5457 1.2305 2.2512 4.4116 1.4664 2.0044 3.3845 1.1707 1.6575 1.2098 1.2044 1.5359 1.5067 1.3398 6.8202 1.3287 1.3232 4.6579 1.3314 1.2469 1.2581 6.1030 4.5077 4.9589 1.0978 1.0544 1.0523 1.0532 1.0495 1.0745 1.0737 2.5302 1.0784 2.0907 2.5467 2.5262 4.9939 6.1376 9.4255 6.0384 5.8383 4.1064 1.0720 1.0712 1.0696 1.0357 1.0357 1.0883 1.0877 1.0614 1.0892 1.0983 1.0982 1.1004 1.1003 1.0901 1.0909 1.1076 1.0946 1.0908 1.0909 1.0945 1.0951 1.0954 1.0768 1.0757</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="153">0.0002 0.0003 0.0008 0.0031 0.0025 0.0047 0.0105 0.0120 0.0089 0.0187 0.0097 0.0196 0.0161 0.0239 0.0498 0.0520 0.0609 0.0472 0.0496 0.0323 0.1156 0.1083 0.0904 0.1211 0.1866 0.1918 0.2400 0.2213 0.4436 0.4934 0.4177 0.3153 0.2977 0.3066 0.4617 0.4257 0.2183 0.4603 0.4598 1.0992 0.6557 0.4007 1.5073 1.6286 1.6727 0.2862 1.7767 1.2261 1.1496 2.9030 1.4969 1.0316 0.9658 1.5204 1.4857 2.6456 0.4636 0.4412 0.7847 1.1343 0.5669 0.5851 0.6781 0.8531 1.4735 2.5038 1.0902 0.7559 0.7707 1.2926 2.8749 2.2019 1.8288 0.8342 0.7923 2.1688 1.7022 1.4860 1.4706 1.7931 1.5152 2.1006 0.9545 1.0525 1.2021 1.9677 1.3152 1.2737 1.0202 1.9343 3.9035 1.3450 1.8483 3.1401 1.1312 1.6056 1.1890 1.1977 1.5324 1.5215 1.3928 7.3613 1.4571 1.4630 5.1704 1.5008 1.4118 1.4287 6.9446 5.3756 5.9866 1.3546 1.3263 1.3274 1.3449 1.3535 1.3957 1.3998 3.3013 1.4125 2.7710 3.3954 3.4438 7.4234 9.2515 14.4606 9.2908 9.0594 6.6723 5.1587 5.1970 5.3697 5.4254 5.4315 5.8769 5.8973 5.7714 5.9881 6.1158 6.1240 6.1928 6.1941 6.2193 6.2633 6.3801 6.4547 6.4727 6.4943 6.5450 6.6248 6.6367 7.8357 7.8821</array>
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</module>
