<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000082732</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.8372"
                        y3="-0.8087"
                        z3="-0.1894"/>
                  <atom elementType="O" id="a2" x3="0.2347" y3="2.6175" z3="0.2861"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.2941"
                        y3="-2.8948"
                        z3="0.0919"/>
                  <atom elementType="N" id="a4" x3="1.9861" y3="0.7065" z3="0.5932"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.5035"
                        y3="-0.5500"
                        z3="0.1337"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.4393"
                        y3="0.3455"
                        z3="0.2581"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.2687"
                        y3="-1.9283"
                        z3="0.2075"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.8599"
                        y3="-0.1373"
                        z3="0.4569"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.8791"
                        y3="-0.0545"
                        z3="-0.0761"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.1127"
                        y3="1.4022"
                        z3="-0.1529"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.0484"
                        y3="2.2977"
                        z3="-0.0287"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.6726"
                        y3="1.8020"
                        z3="0.1809"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.0451"
                        y3="-4.2992"
                        z3="0.1684"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.0276"
                        y3="-2.4050"
                        z3="0.4053"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.0895"
                        y3="-1.5115"
                        z3="0.5297"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.4117"
                        y3="1.8849"
                        z3="-0.3519"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.2831"
                        y3="3.6759"
                        z3="-0.1032"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.3342"
                        y3="-5.0236"
                        z3="0.5431"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.4940"
                        y3="-4.8119"
                        z3="-1.1590"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.3437"
                        y3="0.5396"
                        z3="0.2677"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.6412"
                        y3="3.2590"
                        z3="-0.4260"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.5792"
                        y3="4.1526"
                        z3="-0.3017"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.3292"
                        y3="1.1909"
                        z3="1.0136"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.7136"
                        y3="-0.2772"
                        z3="-0.8038"/>
                  <atom elementType="C"
                        id="a25"
                        x3="6.0417"
                        y3="0.2099"
                        z3="-0.3802"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.6761"
                        y3="1.0263"
                        z3="0.6901"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.0604"
                        y3="-0.4419"
                        z3="-1.1271"/>
                  <atom elementType="C"
                        id="a28"
                        x3="7.4816"
                        y3="0.0336"
                        z3="-0.7261"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.3495"
                        y3="-4.5447"
                        z3="0.9793"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.2204"
                        y3="-2.5745"
                        z3="-0.1624"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.2897"
                        y3="-3.4535"
                        z3="0.4849"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.0790"
                        y3="-1.9207"
                        z3="0.7152"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.7822"
                        y3="1.5878"
                        z3="1.0549"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.2583"
                        y3="1.2110"
                        z3="-0.4519"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.4740"
                        y3="4.3952"
                        z3="-0.0098"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.7210"
                        y3="-4.6605"
                        z3="1.5019"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.1658"
                        y3="-6.1020"
                        z3="0.6327"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.1155"
                        y3="-4.8640"
                        z3="-0.2088"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.3081"
                        y3="-5.8903"
                        z3="-1.1062"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.2086"
                        y3="-4.6375"
                        z3="-1.9721"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.5559"
                        y3="-4.3312"
                        z3="-1.4494"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.6492"
                        y3="3.6329"
                        z3="-0.5806"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.7607"
                        y3="5.2220"
                        z3="-0.3596"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.0578"
                        y3="1.8290"
                        z3="1.8509"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.9715"
                        y3="-0.7772"
                        z3="-1.4203"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.4314"
                        y3="1.5379"
                        z3="1.2807"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.3327"
                        y3="-1.0774"
                        z3="-1.9656"/>
                  <atom elementType="H"
                        id="a48"
                        x3="7.6121"
                        y3="-0.1339"
                        z3="-1.8007"/>
                  <atom elementType="H"
                        id="a49"
                        x3="8.0623"
                        y3="0.9260"
                        z3="-0.4687"/>
                  <atom elementType="H"
                        id="a50"
                        x3="7.8959"
                        y3="-0.8226"
                        z3="-0.1846"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
               </bondArray>
               <formula concise="C 24 H 22 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">348.2689999999997</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/C24H22N2O2/c1-14(2)25-19-12-13-20(26-16-10-8-15(3)9-11-16)22-21(19)23(27)17-6-4-5-7-18(17)24(22)28/h4-14,25-26H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,28,21,22,16,17,26,27,23,24,14,15,13,25,20,10,11,7,8,5,6,9,12,3,4,1,2/E:(1,2)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1/rA:50O1O1NNC3C3C3C3C3C3C3C3CC3C3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;s1s5;s9;s10;s2s6s11;s3;s7;s8s14;s10;s11;s13;s13;s4;s16;s17s21;s20;s20;;s23s25;s24s25;s25;s13;s3;s14;s15;s4;s16;s17;s18;s18;s18;s19;s19;s19;s21;s22;s23;s24;s26;s27;s28;s28;s28;/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-8437.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=000082732.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000082732</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 2 3 3 3 4 4 4 5 5 5 6 6 7 8 9 10 10 11 11 13 13 13 14 14 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 23 23 24 24 25 25 25 26 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">9 12 7 13 30 8 20 33 6 7 9 8 12 14 15 10 11 16 12 17 18 19 29 15 31 32 21 34 22 35 36 37 38 39 40 41 23 24 22 42 43 26 44 27 45 26 27 28 46 47 48 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.2246 1.2245 1.4138 1.4284 1.0126 1.4138 1.406 1.0156 1.3964 1.4001 1.4771 1.4002 1.4771 1.3953 1.3951 1.4773 1.3965 1.4 1.4773 1.4 1.5254 1.526 1.0962 1.3934 1.0837 1.0867 1.3951 1.0867 1.3952 1.0866 1.0958 1.0951 1.096 1.0956 1.0964 1.0934 1.3971 1.3972 1.3935 1.0862 1.0862 1.3949 1.0872 1.3948 1.0866 1.3949 1.3949 1.4913 1.0867 1.0868 1.0954 1.0954 1.0945</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="90">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">7 7 13 8 8 20 6 6 7 5 5 8 3 3 5 4 4 6 1 1 5 9 9 11 10 10 12 2 2 6 3 3 3 18 18 19 7 7 15 8 8 14 10 10 21 11 11 22 13 13 13 36 36 37 13 13 13 39 39 40 4 4 23 16 16 22 17 17 21 20 20 26 20 20 27 26 26 27 23 23 25 24 24 25 25 25 25 48 48 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 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 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">13 30 30 20 33 33 7 9 9 8 12 12 5 14 14 6 15 15 5 10 10 11 16 16 12 17 17 6 11 11 18 19 29 19 29 29 15 31 31 14 32 32 21 34 34 22 35 35 36 37 38 37 38 38 39 40 41 40 41 41 23 24 24 22 42 42 21 43 43 26 44 44 27 45 45 27 28 28 25 46 46 25 47 47 48 49 50 49 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="90">122.774 117.8894 118.9434 132.5294 113.691 113.71 119.921 120.4819 119.5971 119.9114 120.4861 119.6024 123.1627 116.8627 119.9745 123.1619 116.8552 119.9829 122.3553 118.6048 119.04 120.4764 119.6093 119.9143 120.4788 119.9188 119.6024 122.3576 118.6056 119.0368 109.4361 110.2868 111.7424 111.0583 104.3701 109.8197 120.1077 124.4494 115.439 120.1024 121.9815 117.8858 119.9855 121.4752 118.5393 119.9773 121.4826 118.5401 110.8469 110.9635 111.3921 107.9981 107.4808 108.0072 110.4918 110.8709 113.1531 107.6314 107.456 106.9954 120.1442 120.1701 119.6856 120.0996 119.9523 119.9481 120.1045 119.9464 119.9491 120.1514 120.5795 119.2691 120.1604 121.5534 118.2673 119.9977 120.0147 119.9876 120.005 119.307 120.6879 119.9999 119.3283 120.6714 111.14 111.1643 110.072 106.9748 108.7017 108.6862</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="130">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="130">13 13 30 30 7 7 7 30 30 30 20 20 33 33 8 8 33 33 7 7 9 9 6 6 9 9 6 6 7 7 5 5 12 12 5 5 8 8 3 3 5 5 4 4 6 6 1 1 5 5 9 9 16 16 9 9 11 11 10 10 17 17 10 10 12 12 3 3 3 19 19 19 29 29 29 3 3 3 18 18 18 29 29 29 7 7 31 31 10 10 34 34 11 11 35 35 4 4 24 24 4 4 23 23 16 16 42 42 20 20 44 44 20 20 45 45 27 27 28 28 26 26 28 28 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="130">3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="130">7 7 7 7 13 13 13 13 13 13 8 8 8 8 20 20 20 20 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 12 12 12 12 14 14 14 14 15 15 15 15 10 10 10 10 11 11 11 11 16 16 16 16 12 12 12 12 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 15 15 15 15 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 22 22 22 22 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="130">5 14 5 14 18 19 29 18 19 29 6 15 6 15 23 24 23 24 8 12 8 12 3 14 3 14 1 10 1 10 4 15 4 15 2 11 2 11 15 31 15 31 14 32 14 32 11 16 11 16 12 17 12 17 21 34 21 34 2 6 2 6 22 35 22 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 8 32 8 32 22 42 22 42 21 43 21 43 26 44 26 44 27 45 27 45 17 43 17 43 25 46 25 46 25 47 25 47 23 46 23 46 24 47 24 47 48 49 50 48 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="130">179.9967 -0.0672 7.2793 -172.7846 158.4194 -79.1236 43.328 -28.9364 93.5205 -144.0278 -149.9939 30.0462 33.2955 -146.6643 -150.0468 30.0136 26.6633 -153.2763 -0.0267 179.9415 179.9901 -0.0417 179.9418 0.0076 -0.0749 179.991 -179.9869 0.0214 0.0298 -179.9619 -179.9253 0.0334 0.1062 -179.9352 179.9609 0.0514 -0.0707 -179.9803 -179.9333 -0.6757 0.0049 179.2625 179.9403 1.984 -0.0209 -177.9772 179.9967 -0.0125 -0.0113 179.9796 0.0219 -179.9951 -179.9689 0.014 -179.9833 0.0061 0.0076 179.997 -179.9543 -0.0413 0.0627 179.9757 -0.0183 179.9919 179.9648 -0.025 -58.6199 -178.6175 61.0093 179.385 59.3874 -60.9859 61.1099 -58.8877 -179.2609 -179.6196 -60.3741 59.8426 -58.1211 61.1245 -178.6588 56.8057 176.0512 -63.7321 0.0017 178.0405 -179.3203 -1.2815 -0.025 179.988 179.9853 -0.0018 0.001 -179.9892 179.9911 0.0009 -179.9467 0.1248 -0.0068 -179.9353 179.956 1.5677 0.0162 -178.3721 0.0207 -179.9891 -179.9923 -0.0021 -0.0027 -179.8844 179.9267 0.045 -0.016 -179.771 178.4247 -1.3303 0.0029 179.883 -179.9901 -0.11 0.0064 179.7581 179.9994 -0.2489 -149.1101 -30.074 90.4061 30.8969 149.933 -89.5869</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="130">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">283</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">300</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">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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= 22578 NPrTT= 116094 LenC2= 18189 LenP2D= 55455.</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= 324 RedAO= T EigKep= 1.13D-04 NBF= 324</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324</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 283</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="144">0.00400 0.00422 0.00465 0.00810 0.01165 0.01344 0.01404 0.01427 0.01622 0.01633 0.01669 0.01711 0.01764 0.01785 0.01866 0.01884 0.01892 0.01975 0.02020 0.02093 0.02114 0.02120 0.02123 0.02137 0.02143 0.02146 0.02148 0.02153 0.02156 0.02158 0.02158 0.02160 0.02165 0.02169 0.02179 0.02801 0.04068 0.04247 0.04822 0.05548 0.05580 0.05665 0.05680 0.06022 0.06672 0.07018 0.07172 0.07262 0.14160 0.14874 0.15599 0.15989 0.15990 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16009 0.16048 0.16094 0.16277 0.16764 0.17977 0.21828 0.21984 0.22152 0.22366 0.22486 0.22655 0.22908 0.22960 0.23814 0.24335 0.24501 0.24605 0.24982 0.24989 0.24999 0.25012 0.25807 0.27366 0.29812 0.29997 0.30189 0.32464 0.33456 0.34033 0.34078 0.34126 0.34133 0.34161 0.34188 0.34200 0.34219 0.34285 0.34374 0.34458 0.34729 0.35012 0.35150 0.35188 0.35195 0.35203 0.35206 0.35254 0.35266 0.35590 0.36142 0.36638 0.37053 0.40488 0.41021 0.41672 0.41914 0.42116 0.42815 0.43035 0.44164 0.44424 0.45179 0.45506 0.45737 0.45937 0.45977 0.46062 0.46256 0.46404 0.46454 0.46533 0.47464 0.49052 0.53167 0.61601 0.76929 0.90576 0.95463</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.20290150D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00132938 0.00000115 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000067 0.00000014 0.00000014</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="273">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130</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">0.000217 0.000043 0.006590 0.001329</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">-1.045522e-06</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="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 2 3 3 3 4 4 4 5 5 5 6 6 7 8 9 10 10 11 11 13 13 13 14 14 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 23 23 24 24 25 25 25 26 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">9 12 7 13 30 8 20 33 6 7 9 8 12 14 15 10 11 16 12 17 18 19 29 15 31 32 21 34 22 35 36 37 38 39 40 41 23 24 22 42 43 26 44 27 45 26 27 28 46 47 48 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.3045 1.3056 1.3731 1.4758 1.0487 1.3856 1.4178 1.0565 1.4498 1.4466 1.4646 1.443 1.4675 1.4426 1.4387 1.4822 1.425 1.4194 1.4793 1.4201 1.5432 1.5513 1.1097 1.3848 1.0934 1.0929 1.4066 1.0941 1.4063 1.0941 1.1041 1.1039 1.106 1.1055 1.1049 1.1045 1.4223 1.4226 1.4215 1.0955 1.0955 1.4083 1.0959 1.41 1.0945 1.4198 1.4188 1.5184 1.0968 1.097 1.1045 1.1043 1.1078</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="90">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">7 7 13 8 8 20 6 6 7 5 5 8 3 3 5 4 4 6 1 1 5 9 9 11 10 10 12 2 2 6 3 3 3 18 18 19 7 7 15 8 8 14 10 10 21 11 11 22 13 13 13 36 36 37 13 13 13 39 39 40 4 4 23 16 16 22 17 17 21 20 20 26 20 20 27 26 26 27 23 23 25 24 24 25 25 25 25 48 48 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 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 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">13 30 30 20 33 33 7 9 9 8 12 12 5 14 14 6 15 15 5 10 10 11 16 16 12 17 17 6 11 11 18 19 29 19 29 29 15 31 31 14 32 32 21 34 34 22 35 35 36 37 38 37 38 38 39 40 41 40 41 41 23 24 24 22 42 42 21 43 43 26 44 44 27 45 45 27 28 28 25 46 46 25 47 47 48 49 50 49 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="90">126.2831 112.8542 120.832 129.0251 111.2719 119.5364 120.0358 120.5578 119.4061 120.0263 120.3868 119.5857 120.7074 121.1417 118.1311 119.8684 121.6468 118.4085 122.3222 118.9406 118.7371 120.7776 119.5928 119.6288 120.6251 119.7082 119.666 122.0834 119.0338 118.8811 108.354 111.5825 108.8521 111.2568 107.9837 108.7195 121.6858 119.49 118.812 121.5831 119.0135 119.3546 120.2903 117.9127 121.7969 120.2525 117.9907 121.7568 111.099 110.3413 110.617 108.4758 108.2435 107.9671 110.4547 110.1178 111.5106 108.399 108.3482 107.9132 117.8278 123.5807 118.4492 120.0752 120.0239 119.9009 120.0447 120.0302 119.9252 120.586 119.104 120.3096 120.2494 120.0976 119.5708 117.5294 121.2208 121.2485 121.4399 119.162 119.397 121.7165 118.9772 119.2935 111.5238 111.5434 111.1907 107.962 107.2025 107.1959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="129">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="129">13 13 30 30 7 7 7 30 30 30 20 20 33 33 8 8 33 33 7 7 9 9 6 6 9 9 6 6 7 7 5 5 12 12 5 5 8 8 3 3 5 5 4 4 6 6 1 1 5 5 9 9 16 16 9 9 11 11 10 10 17 17 10 10 12 12 3 3 3 19 19 19 29 29 29 3 3 3 18 18 18 29 29 29 7 7 31 31 10 10 34 34 11 11 35 35 4 4 24 24 4 4 23 23 16 16 42 42 20 20 44 44 20 20 45 45 27 27 28 28 26 26 28 28 26 26 26 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="129">3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="129">7 7 7 7 13 13 13 13 13 13 8 8 8 8 20 20 20 20 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 12 12 12 12 14 14 14 14 15 15 15 15 10 10 10 10 11 11 11 11 16 16 16 16 12 12 12 12 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 15 15 15 15 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 22 22 22 22 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="129">5 14 5 14 18 19 29 18 19 29 6 15 6 15 23 24 23 24 8 12 8 12 3 14 3 14 1 10 1 10 4 15 4 15 2 11 2 11 15 31 15 31 14 32 14 32 11 16 11 16 12 17 12 17 21 34 21 34 2 6 2 6 22 35 22 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 8 32 8 32 22 42 22 42 21 43 21 43 26 44 26 44 27 45 27 45 17 43 17 43 25 46 25 46 25 47 25 47 23 46 23 46 24 47 24 47 48 49 50 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="129">178.6606 -2.9893 0.6779 179.0279 159.8097 -77.3691 42.6152 -22.3552 100.466 -139.5496 -169.3507 13.8763 5.8587 -170.9142 -149.9581 34.4523 35.1738 -140.4158 1.2612 -178.3403 -178.5219 1.8766 -179.796 1.8054 -0.0103 -178.409 179.35 -0.5034 -0.4344 179.7121 179.413 -3.7102 -0.9823 175.8944 177.2771 -2.2519 -2.3261 178.1449 179.1582 -2.1314 -2.4504 176.26 179.9755 2.534 3.157 -174.2845 179.6734 -0.0206 -0.4681 179.8379 0.0628 -179.6573 179.7568 0.0367 179.7719 -0.1971 0.0743 -179.8948 -178.2566 1.287 1.4635 -178.9929 -0.1435 179.8761 -179.8663 0.1534 -59.3394 -179.6916 60.9039 177.642 57.2899 -62.1146 58.4112 -61.9409 178.6546 177.5685 -62.7363 57.0292 -61.2845 58.4107 178.1762 57.5061 177.2013 -63.0332 -0.0513 177.3817 -178.7702 -1.3372 -0.0794 179.9563 179.8884 -0.0759 0.1393 -179.8861 -179.8812 0.0935 -176.9661 3.2773 -1.1447 179.0987 177.2774 0.5873 1.7136 -174.9766 -0.0276 179.9977 179.9368 -0.0379 -0.4459 179.9372 179.3079 -0.3091 -0.7208 -179.4092 175.9868 -2.7016 1.4356 -178.9483 -178.1558 1.4602 -0.854 177.8304 178.7374 -2.5783 -151.1773 -30.3734 89.2271 29.2465 150.0504</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="129">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.8372"
                                 y3="-0.8087"
                                 z3="-0.1894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="0.2347" y3="2.6175" z3="0.2861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.2941"
                                 y3="-2.8948"
                                 z3="0.0919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a4" x3="1.9861" y3="0.7065" z3="0.5932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.5035"
                                 y3="-0.5500"
                                 z3="0.1337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.4393"
                                 y3="0.3455"
                                 z3="0.2581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.2687"
                                 y3="-1.9283"
                                 z3="0.2075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.8599"
                                 y3="-0.1373"
                                 z3="0.4569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.8791"
                                 y3="-0.0545"
                                 z3="-0.0761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.1127"
                                 y3="1.4022"
                                 z3="-0.1529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.0484"
                                 y3="2.2977"
                                 z3="-0.0287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.6726"
                                 y3="1.8020"
                                 z3="0.1809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.0451"
                                 y3="-4.2992"
                                 z3="0.1684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.0276"
                                 y3="-2.4050"
                                 z3="0.4053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.0895"
                                 y3="-1.5115"
                                 z3="0.5297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.4117"
                                 y3="1.8849"
                                 z3="-0.3519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.2831"
                                 y3="3.6759"
                                 z3="-0.1032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.3342"
                                 y3="-5.0236"
                                 z3="0.5431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.4940"
                                 y3="-4.8119"
                                 z3="-1.1590">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.3437"
                                 y3="0.5396"
                                 z3="0.2677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.6412"
                                 y3="3.2590"
                                 z3="-0.4260">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.5792"
                                 y3="4.1526"
                                 z3="-0.3017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.3292"
                                 y3="1.1909"
                                 z3="1.0136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.7136"
                                 y3="-0.2772"
                                 z3="-0.8038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.0417"
                                 y3="0.2099"
                                 z3="-0.3802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.6761"
                                 y3="1.0263"
                                 z3="0.6901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.0604"
                                 y3="-0.4419"
                                 z3="-1.1271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="7.4816"
                                 y3="0.0336"
                                 z3="-0.7261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.3495"
                                 y3="-4.5447"
                                 z3="0.9793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.2204"
                                 y3="-2.5745"
                                 z3="-0.1624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.2897"
                                 y3="-3.4535"
                                 z3="0.4849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.0790"
                                 y3="-1.9207"
                                 z3="0.7152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.7822"
                                 y3="1.5878"
                                 z3="1.0549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.2583"
                                 y3="1.2110"
                                 z3="-0.4519">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.4740"
                                 y3="4.3952"
                                 z3="-0.0098">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.7210"
                                 y3="-4.6605"
                                 z3="1.5019">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.1658"
                                 y3="-6.1020"
                                 z3="0.6327">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.1155"
                                 y3="-4.8640"
                                 z3="-0.2088">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.3081"
                                 y3="-5.8903"
                                 z3="-1.1062">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.2086"
                                 y3="-4.6375"
                                 z3="-1.9721">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.5559"
                                 y3="-4.3312"
                                 z3="-1.4494">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.6492"
                                 y3="3.6329"
                                 z3="-0.5806">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.7607"
                                 y3="5.2220"
                                 z3="-0.3596">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.0578"
                                 y3="1.8290"
                                 z3="1.8509">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.9715"
                                 y3="-0.7772"
                                 z3="-1.4203">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.4314"
                                 y3="1.5379"
                                 z3="1.2807">
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.3327"
                                 y3="-1.0774"
                                 z3="-1.9656">
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.6121"
                                 y3="-0.1339"
                                 z3="-1.8007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="8.0623"
                                 y3="0.9260"
                                 z3="-0.4687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="7.8959"
                                 y3="-0.8226"
                                 z3="-0.1846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 22 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">348.2689999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H22N2O2/c1-14(2)25-19-12-13-20(26-16-10-8-15(3)9-11-16)22-21(19)23(27)17-6-4-5-7-18(17)24(22)28/h4-14,25-26H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,28,21,22,16,17,26,27,23,24,14,15,13,25,20,10,11,7,8,5,6,9,12,3,4,1,2/E:(1,2)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1/rA:50O1O1NNC3C3C3C3C3C3C3C3CC3C3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;s1s5;s9;s10;s2s6s11;s3;s7;s8s14;s10;s11;s13;s13;s4;s16;s17s21;s20;s20;;s23s25;s24s25;s25;s13;s3;s14;s15;s4;s16;s17;s18;s18;s18;s19;s19;s19;s21;s22;s23;s24;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2209776 0.1121782 0.0771287</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="226">-0.11459 -0.07196 -0.04542 -0.03385 -0.03102 -0.00711 0.02200 0.03243 0.07837 0.08510 0.09225 0.09256 0.10201 0.10701 0.11014 0.11086 0.11364 0.11901 0.12987 0.13123 0.13855 0.14058 0.14288 0.14317 0.14876 0.15756 0.15893 0.16270 0.16645 0.16827 0.17264 0.17611 0.17821 0.18164 0.18741 0.18800 0.19315 0.19806 0.20652 0.20852 0.21169 0.21554 0.21899 0.22331 0.22595 0.23100 0.23700 0.24770 0.25231 0.25638 0.25808 0.25870 0.26378 0.27303 0.27614 0.28074 0.28744 0.29155 0.29572 0.30449 0.30782 0.31213 0.31371 0.31628 0.31676 0.32398 0.32759 0.33119 0.33521 0.33913 0.33997 0.34644 0.35525 0.35764 0.36111 0.36425 0.36895 0.37366 0.37548 0.37809 0.37959 0.38412 0.38622 0.39147 0.39319 0.39514 0.40395 0.40500 0.41025 0.41091 0.41777 0.41985 0.42410 0.42530 0.43125 0.43432 0.44030 0.44480 0.45200 0.45928 0.46550 0.47166 0.48268 0.49757 0.50390 0.50627 0.51593 0.51884 0.53272 0.53610 0.53996 0.55113 0.55898 0.56693 0.57236 0.58785 0.59899 0.60037 0.61163 0.62639 0.63256 0.64620 0.65421 0.65486 0.65991 0.66461 0.66612 0.66815 0.67665 0.68793 0.70395 0.71430 0.73465 0.74870 0.75930 0.77587 0.78842 0.79075 0.81572 0.84243 0.85271 0.86440 0.87241 0.88486 0.89705 0.90665 0.91598 0.92400 0.93084 0.94195 0.94885 0.95180 0.96424 0.97048 0.97945 0.98962 0.99676 1.00574 1.01238 1.01779 1.03249 1.04562 1.05236 1.05753 1.06904 1.07094 1.08162 1.09100 1.09581 1.10104 1.10768 1.12817 1.13197 1.13840 1.16622 1.16847 1.17986 1.19412 1.20400 1.21855 1.22721 1.24041 1.25485 1.27814 1.28139 1.28957 1.30193 1.32248 1.33585 1.36588 1.38562 1.47444 1.48414 1.50002 1.53362 1.60329 1.68149 1.78606 22.25205 22.32113 22.44530 22.51787 22.52261 22.54261 22.58241 22.58598 22.58739 22.60895 22.62308 22.63970 22.64412 22.66507 22.67064 22.68037 22.71225 22.72833 22.74489 22.74780 22.77460 22.81003 22.81986 22.86416 31.54783 31.58323 41.55536 41.59684</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
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                             rows="324">1.13237 0.85931 0.96159 0.85612 1.17714 1.24399 1.00426 0.29253 0.34912 0.37222 1.13240 0.85927 0.96503 0.85411 1.19458 1.22732 0.99571 0.30626 0.32769 0.36238 1.15908 0.83112 0.81706 0.74718 1.01289 0.95147 1.16416 0.20237 0.06936 0.45159 1.15903 0.83118 0.81174 0.76384 0.95748 1.04968 1.13402 0.10128 0.24644 0.42727 1.17415 0.81366 0.74039 0.47247 0.91844 0.91786 0.84114 -0.10913 -0.10735 0.24178 1.17418 0.81364 0.74268 0.48124 0.92603 0.92007 0.82238 -0.11723 -0.11569 0.23180 1.17433 0.81377 0.76524 0.31352 0.89186 0.91610 0.79167 -0.02150 -0.14592 0.17432 1.17429 0.81382 0.76000 0.32751 0.88316 0.91222 0.81332 -0.13334 0.02499 0.17025 1.17443 0.81356 0.78315 0.33711 0.89670 0.92135 0.72496 0.19739 0.14703 0.17508 1.17429 0.81365 0.75462 0.45496 0.93623 0.92130 0.78221 -0.15531 -0.16807 0.21558 1.17429 0.81365 0.75435 0.45373 0.92042 0.93748 0.78226 -0.21233 -0.12043 0.21535 1.17443 0.81355 0.78356 0.33690 0.90527 0.91470 0.72229 0.12255 0.22710 0.17577 1.17426 0.81421 0.73486 0.51315 0.92122 0.79315 0.91534 0.06199 0.02361 0.09926 1.17427 0.81396 0.74983 0.54002 0.91955 0.95543 0.78299 0.06551 0.15645 0.26000 1.17432 0.81390 0.75120 0.56191 0.95503 0.92560 0.75965 0.21838 0.09687 0.23635 1.17434 0.81394 0.75496 0.54495 0.94521 0.94409 0.74145 0.16053 0.09953 0.21593 1.17435 0.81394 0.75507 0.54634 0.94908 0.94071 0.74046 0.13460 0.12825 0.21381 1.17420 0.81426 0.72424 0.70086 0.88210 0.91821 0.92924 0.15197 0.21250 0.22455 1.17422 0.81427 0.72757 0.67473 0.92524 0.92055 0.88187 0.22957 0.21299 0.13846 1.17434 0.81408 0.76647 0.28392 0.83478 0.87436 0.89231 -0.11143 0.06503 -0.07423 1.17438 0.81407 0.75678 0.52259 0.94406 0.93012 0.74921 0.12853 -0.02260 0.23729 1.17438 0.81408 0.75671 0.52219 0.92355 0.95077 0.74941 -0.04085 0.15111 0.23368 1.17430 0.81406 0.74793 0.53495 0.92363 0.85139 0.87529 0.08843 0.22714 0.20684 1.17430 0.81404 0.75106 0.50971 0.94086 0.84377 0.86590 0.12799 0.20825 0.16156 1.17434 0.81404 0.75776 0.34567 0.91176 0.83176 0.86764 -0.13496 0.03009 -0.07391 1.17436 0.81403 0.75281 0.52828 0.93052 0.83282 0.86939 0.14181 0.19448 0.15594 1.17436 0.81401 0.75168 0.54030 0.92480 0.83118 0.87679 0.06926 0.22059 0.20818 1.17415 0.81429 0.72554 0.71429 0.89026 0.93308 0.93126 0.15459 0.23893 0.23812 0.52393 0.26091 0.47987 0.15985 0.52076 0.22254 0.51745 0.20265 0.48782 0.17658 0.51499 0.19476 0.51483 0.19417 0.51291 0.24796 0.51373 0.26708 0.51381 0.27271 0.51466 0.27341 0.51243 0.26754 0.51690 0.23804 0.52027 0.23992 0.52020 0.23971 0.51897 0.24025 0.51960 0.21751 0.52051 0.24077 0.52086 0.24090 0.51432 0.26206 0.51439 0.26220 0.51270 0.25347</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.8881 -2.7143 0.3092</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8726</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-149.3841 -143.1349 -163.4869</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.7594 2.4062 2.5507</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.6179 8.8670 -11.4849 -5.7594 2.4062 2.5507</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">51.4345 11.4288 6.6822 -70.6328 57.7241 -7.1050 10.8709 12.5328 8.0646 24.2617</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11042.7867 -5474.5766 -522.8864 -259.1908 70.9275 -180.1046 -78.1726 -4.5500 2.0466 -2750.3671 -2072.4206 -1126.3835 53.0412 57.1251 2.6871</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.909861"
                                 y3="-0.917578"
                                 z3="-0.052522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.296122"
                                 y3="2.68801"
                                 z3="0.195522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.282959"
                                 y3="-2.901554"
                                 z3="0.099965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.000519"
                                 y3="0.788354"
                                 z3="0.2066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.511324"
                                 y3="-0.575409"
                                 z3="0.087973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.409683"
                                 y3="0.366323"
                                 z3="0.124732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.250328"
                                 y3="-1.997368"
                                 z3="0.138093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.949609"
                                 y3="-0.114459"
                                 z3="0.183893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.893822"
                                 y3="-0.100857"
                                 z3="-0.004635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.14462"
                                 y3="1.359303"
                                 z3="-0.04855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.064277"
                                 y3="2.286732"
                                 z3="0.008221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.667289"
                                 y3="1.810998"
                                 z3="0.110959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.157333"
                                 y3="-4.371931"
                                 z3="0.115504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.118912"
                                 y3="-2.433533"
                                 z3="0.264377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.170237"
                                 y3="-1.532447"
                                 z3="0.286715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.477195"
                                 y3="1.839138"
                                 z3="-0.141757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.331066"
                                 y3="3.681029"
                                 z3="-0.028182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.506104"
                                 y3="-4.970123"
                                 z3="0.567688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.734329"
                                 y3="-4.923203"
                                 z3="-1.271509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.389498"
                                 y3="0.5454"
                                 z3="0.05885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.732328"
                                 y3="3.221857"
                                 z3="-0.179609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.654548"
                                 y3="4.146909"
                                 z3="-0.122868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.29111"
                                 y3="1.418951"
                                 z3="0.727319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.926122"
                                 y3="-0.46278"
                                 z3="-0.789403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.230033"
                                 y3="0.246208"
                                 z3="-0.247589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.682635"
                                 y3="1.270179"
                                 z3="0.569551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.321988"
                                 y3="-0.606141"
                                 z3="-0.927215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="7.731513"
                                 y3="0.064397"
                                 z3="-0.381407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.388031"
                                 y3="-4.658201"
                                 z3="0.862225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.222999"
                                 y3="-2.443221"
                                 z3="0.022369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.336833"
                                 y3="-3.500153"
                                 z3="0.366201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.18928"
                                 y3="-1.901526"
                                 z3="0.427094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.650207"
                                 y3="1.78266"
                                 z3="0.276206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.285175"
                                 y3="1.102526"
                                 z3="-0.181821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.480798"
                                 y3="4.367933"
                                 z3="0.019185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.784188"
                                 y3="-4.608443"
                                 z3="1.573173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.446837"
                                 y3="-6.072101"
                                 z3="0.596296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.311945"
                                 y3="-4.689946"
                                 z3="-0.136191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.603607"
                                 y3="-6.020044"
                                 z3="-1.227791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.510092"
                                 y3="-4.694179"
                                 z3="-2.02417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.785494"
                                 y3="-4.473351"
                                 z3="-1.613897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.762525"
                                 y3="3.587402"
                                 z3="-0.252307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.856067"
                                 y3="5.223296"
                                 z3="-0.152563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.888864"
                                 y3="2.208943"
                                 z3="1.371658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.257154"
                                 y3="-1.096115"
                                 z3="-1.380371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.356606"
                                 y3="1.957503"
                                 z3="1.095179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.713039"
                                 y3="-1.384197"
                                 z3="-1.594436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="8.001607"
                                 y3="-0.367962"
                                 z3="-1.361183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="8.267419"
                                 y3="1.023901"
                                 z3="-0.273186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="8.123117"
                                 y3="-0.619131"
                                 z3="0.397513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 22 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">348.2689999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H22N2O2/c1-14(2)25-19-12-13-20(26-16-10-8-15(3)9-11-16)22-21(19)23(27)17-6-4-5-7-18(17)24(22)28/h4-14,25-26H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,28,21,22,16,17,26,27,23,24,14,15,13,25,20,10,11,7,8,5,6,9,12,3,4,1,2/E:(1,2)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1/rA:50O1O1NNC3C3C3C3C3C3C3C3CC3C3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;s1s5;s9;s10;s2s6s11;s3;s7;s8s14;s10;s11;s13;s13;s4;s16;s17s21;s20;s20;;s23s25;s24s25;s25;s13;s3;s14;s15;s4;s16;s17;s18;s18;s18;s19;s19;s19;s21;s22;s23;s24;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1275">0.000000 5.545456 0.000000 2.570258 6.156624 0.000000 6.157104 2.552211 5.654642 0.000000 2.426890 3.732068 2.450819 3.769213 0.000000 3.732435 2.427633 3.766802 2.448241 1.449767 0.000000 2.876699 4.934326 1.373074 4.281700 1.446582 2.508765 0.000000 4.931059 2.877675 4.269009 1.385640 2.505567 1.443026 2.896061 0.000000 1.304477 4.241885 2.868449 4.978945 1.464608 2.530997 2.513602 3.848076 0.000000 2.402040 3.696450 4.349646 5.183005 2.535627 2.914776 3.858811 4.357605 1.482193 0.000000 3.698306 2.401581 5.193703 4.336710 2.916156 2.537563 4.362670 3.857471 2.527626 1.424952 0.000000 4.241005 1.305550 4.981833 2.858696 2.531376 1.467527 3.852834 2.515365 2.937007 2.523221 1.479343 0.000000 3.877131 7.474530 1.475815 6.627561 3.851189 5.050289 2.541990 5.271036 4.335772 5.817963 6.660176 6.359942 0.000000 4.316197 5.125071 2.452562 3.731533 2.478188 2.852737 1.442569 2.464678 3.819727 5.013399 5.206998 4.319455 2.993466 0.000000 5.128405 4.310992 3.719394 2.466152 2.854153 2.475422 2.469287 1.438728 4.318670 5.205057 5.012561 3.819164 4.377751 1.384825 0.000000 2.815903 4.859928 5.229461 6.571627 3.831345 4.334150 5.020933 5.776919 2.507878 1.419396 2.458660 3.818383 6.635158 6.288471 6.591257 0.000000 4.862137 2.817489 6.584007 5.213954 4.336212 3.834368 5.782719 5.021308 3.823600 2.460223 1.420059 2.506897 8.056115 6.593623 6.287974 2.830430 0.000000 4.119563 8.558179 2.448229 7.975797 4.850029 6.185603 3.756374 6.601374 4.940869 6.369619 7.419825 7.365533 1.543207 4.434752 5.810742 6.914648 8.750898 0.000000 4.718464 8.012832 2.503798 6.982534 4.560838 5.628789 3.283557 5.696116 5.119025 6.553964 7.330057 6.956958 1.551335 3.462933 4.728826 7.384370 8.714057 2.554219 0.000000 7.445358 3.765426 6.637767 1.417787 5.027437 3.803969 5.291497 2.530634 6.316787 6.585490 5.725248 4.249938 7.412873 4.428659 3.048687 7.974890 6.524155 8.844729 7.611116 0.000000 4.222265 5.070604 6.601040 7.169541 4.986551 5.189601 6.282163 6.599056 3.801467 2.450938 2.833414 4.312713 8.023921 7.464254 7.593493 1.406569 2.449455 8.316887 8.747700 8.554785 0.000000 5.071406 4.223453 7.184131 6.585455 5.190197 4.988315 6.603068 6.281052 4.316966 2.834836 2.450797 3.799325 8.652693 7.595471 7.463336 2.450084 1.406277 9.144351 9.342032 7.913436 1.421460 0.000000 8.562911 4.225311 7.891687 2.432203 6.168832 4.854749 6.536510 3.716489 7.380301 7.476338 6.454541 5.011918 8.688558 5.697648 4.317954 8.821283 7.038537 10.081780 8.973525 1.422268 9.246374 8.443818 0.000000 7.883683 4.906573 6.729880 2.503060 5.508929 4.508021 5.478216 3.150914 6.874481 7.339227 6.639345 5.203858 7.287574 4.414654 3.145968 8.736934 7.543409 8.797489 7.222777 1.422647 9.429589 8.897194 2.444294 0.000000 10.208325 6.431955 9.082964 4.288240 7.792065 6.651231 7.819092 5.310286 9.133686 9.442602 8.545453 7.081679 9.581594 6.692453 5.389864 10.825589 9.227056 11.075520 9.549989 2.872640 11.359246 10.627134 2.466819 2.470675 0.000000 9.858460 5.582532 9.004141 3.731202 7.442524 6.175042 7.676523 4.946462 8.704312 8.849317 7.833461 6.389391 9.669780 6.690712 5.319440 10.200579 8.389808 11.107398 9.836607 2.458576 10.622699 9.794794 1.408319 2.816955 1.419817 0.000000 9.278422 6.113207 8.009946 3.776548 6.908379 5.907988 6.801892 4.538062 8.282874 8.736045 7.987532 6.541544 8.438523 5.641919 4.423652 10.130169 8.818011 9.960636 8.279322 2.456194 10.784329 10.189046 2.810905 1.409959 1.418780 2.427128 0.000000 11.687345 7.905772 10.455536 5.806390 9.276838 8.162500 9.230072 6.807773 10.633298 10.958004 10.052268 8.592608 10.849756 8.037935 6.785768 12.339356 10.698612 12.350352 10.736415 4.390704 12.859145 12.098601 3.860111 3.863338 1.518356 2.560495 2.559949 0.000000 4.603114 7.566220 2.113704 6.448029 4.157386 5.171741 2.761043 5.154637 4.877319 6.334467 7.029845 6.552436 1.109670 2.752716 4.079986 7.264044 8.439485 2.161083 2.177836 7.109688 8.623518 9.145352 8.318811 6.969193 9.127969 9.231775 8.040251 10.344836 0.000000 1.674806 6.224446 1.048697 6.145093 2.534336 3.977282 2.025736 4.781201 2.365535 3.803993 4.869835 4.963657 2.205502 3.350676 4.494432 4.465260 6.189067 2.600529 3.168686 7.256605 5.866173 6.605841 8.477923 7.462644 9.831873 9.664319 8.791665 11.245111 2.996432 0.000000 4.987928 6.190650 2.700465 4.602675 3.470911 3.945279 2.197607 3.445527 4.704239 5.992232 6.275469 5.411260 2.653998 1.093405 2.138399 7.207004 7.670893 4.119413 2.999479 5.077375 8.436807 8.639899 6.321732 4.841906 7.010119 7.167637 5.907622 8.242951 2.135947 3.729307 0.000000 6.196588 4.970062 4.594343 2.705495 3.945638 3.462538 3.453058 2.188501 5.409873 6.269747 5.984121 4.694972 5.009294 2.143813 1.092874 7.665380 7.197619 6.470970 5.235503 2.750196 8.632832 8.428306 3.941242 2.562513 4.625543 4.720544 3.650484 5.935897 4.537152 5.454356 2.447627 0.000000 6.189806 1.630864 6.119046 1.056506 3.948570 2.504416 4.766633 2.024455 4.926938 4.824424 3.758098 2.323553 7.238934 4.485676 3.349688 6.141901 4.421199 8.501328 7.669362 2.145504 6.558644 5.821457 2.703730 3.370061 4.858997 4.075433 4.542748 6.353516 7.145558 6.455281 5.444370 3.726471 0.000000 2.447248 5.814380 5.012520 7.302801 4.138865 4.940283 5.098203 6.362965 2.682926 2.160016 3.436952 4.681082 6.312010 6.473558 6.988201 1.094090 3.924161 6.372121 7.078513 8.695876 2.190253 3.454082 9.624547 9.363083 11.547191 10.994794 10.769728 13.059545 7.033046 4.106895 7.286422 8.078526 6.983688 0.000000 5.817398 2.451669 7.314058 4.996807 4.943915 4.143828 6.370582 5.101554 4.686928 3.438713 2.161474 2.684798 8.766539 6.991362 6.474106 3.924169 1.094091 9.570894 9.383784 6.191374 3.453325 2.189571 6.520190 7.295505 8.747383 7.823922 8.480271 10.175833 9.065894 7.030441 8.082759 7.276124 4.068525 5.017626 0.000000 4.034992 8.472607 2.708781 8.028435 4.861799 6.183329 3.911215 6.673441 4.858040 6.217155 7.276716 7.284391 2.197133 4.655896 5.971855 6.707648 8.566869 1.104148 3.520399 8.961977 8.079901 8.919055 10.112140 9.067368 11.276854 11.188663 10.256353 12.580428 2.499898 2.721784 4.434850 6.657568 8.488873 6.160205 9.396585 0.000000 5.215790 9.534669 3.413696 8.768774 5.849634 7.134423 4.651671 7.415680 6.026831 7.465449 8.492784 8.372855 2.187364 5.105283 6.482413 8.012119 9.836588 1.103941 2.782327 9.529725 9.414466 10.246389 10.770741 9.367239 11.587709 11.715675 10.444620 12.789372 2.511675 3.680796 4.580832 7.013426 9.369076 7.447162 10.639205 1.791756 0.000000 3.794659 8.705088 2.714940 8.365195 4.982283 6.392308 4.086405 6.980078 4.805009 6.161473 7.331228 7.457002 2.192451 4.988422 6.340582 6.531178 8.602836 1.106040 2.826210 9.314458 7.923083 8.861284 10.586635 9.282315 11.640934 11.658164 10.493610 12.950244 3.089841 2.501743 4.824846 7.096373 8.809765 5.873840 9.491297 1.790837 1.787540 0.000000 5.721471 9.025797 3.456796 7.835911 5.602125 6.636299 4.262906 6.586934 6.180416 7.630210 8.410854 7.999636 2.197120 4.249318 5.488759 8.438230 9.801994 2.818790 1.105468 8.348150 9.813273 10.430443 9.690656 7.851960 10.079317 10.462654 8.795713 11.175029 2.503848 4.120558 3.557523 5.838393 8.586705 8.085728 10.463275 3.820072 2.593743 3.208714 0.000000 4.484357 8.203571 2.788735 7.441782 4.735288 5.885421 3.679018 6.149708 5.032332 6.399245 7.284399 7.090277 2.192371 4.154471 5.374157 7.077937 8.611628 2.790325 1.104880 8.160719 8.426408 9.115347 9.549733 7.800913 10.195757 10.460484 8.902631 11.411976 3.097029 3.124639 3.904427 5.990969 8.034255 6.685590 9.346476 3.817270 3.105319 2.609819 1.792723 0.000000 4.984284 7.465185 2.765913 6.225883 4.314759 5.156211 3.068556 5.024198 5.114047 6.483490 7.068612 6.517833 2.209764 2.916628 4.010751 7.459449 8.449687 3.522473 1.104484 6.739177 8.766465 9.206711 8.122341 6.242099 8.564967 8.921450 7.261417 9.728802 2.555073 3.569346 2.475382 4.430486 6.974439 7.306735 9.017689 4.378108 3.810998 3.829672 1.791828 1.786429 0.000000 4.875153 6.141389 7.371433 8.264993 5.959655 6.258628 7.190409 7.677681 4.679108 3.443743 3.928951 5.408235 8.745494 8.432670 8.635195 2.172722 3.440045 8.887917 9.470773 9.649358 1.095543 2.184804 10.331381 10.514862 12.449299 11.706265 11.870456 13.946946 9.400444 6.549279 9.371134 9.686130 7.647550 2.531292 4.360748 8.626591 9.969380 8.404294 10.514333 9.072067 9.570815 0.000000 6.141924 4.877449 8.279591 7.355086 6.259445 5.961932 7.681949 7.190226 5.412430 3.930320 3.443802 4.677769 9.748124 8.637206 8.431889 3.440704 2.172483 10.224823 10.426181 8.627028 2.185022 1.095491 9.034585 9.659166 11.247660 10.350623 10.900418 12.686158 10.235476 7.694599 9.692682 9.361907 6.506986 4.361645 2.530423 9.982305 11.327588 9.923732 11.517048 10.181888 10.275645 2.514096 0.000000 8.521944 3.810590 8.113309 2.634631 6.209871 4.840204 6.754705 3.930420 7.296177 7.225564 6.107774 4.744075 9.024539 6.082039 4.750372 8.509884 6.543249 10.337838 9.459077 2.177201 8.818014 7.930472 1.095930 3.436521 3.457653 2.177675 3.906835 4.736905 8.675414 8.604755 6.798650 4.547168 2.528500 9.370189 5.943374 10.266113 11.090058 10.822271 10.229399 10.006567 8.684251 9.883659 8.449468 0.000000 7.291170 5.056753 6.011977 2.765653 5.016529 4.224897 4.841012 2.955560 6.381042 6.984665 6.456738 5.106528 6.502713 3.787143 2.706434 8.364810 7.475141 8.033961 6.290736 2.187109 9.160706 8.765971 3.440491 1.094475 3.452975 3.909539 2.170014 4.729123 6.268607 6.765705 4.166316 2.248549 3.689698 8.901794 7.366327 8.404782 8.579694 8.470825 6.920648 6.828007 5.272880 10.225579 9.593767 4.346968 0.000000 10.723043 6.170291 9.962076 4.596953 8.326730 7.018282 8.626845 5.861662 9.540276 9.588496 8.497125 7.094029 10.654043 7.673347 6.303315 10.904828 8.927940 12.064132 10.881569 3.445539 11.233349 10.319900 2.166017 3.913651 2.178894 1.096784 3.425315 2.766682 10.188287 10.596515 8.158130 5.718832 4.780321 11.742775 8.269996 12.090318 12.681913 12.630235 11.506626 11.514927 9.985217 12.302260 10.794487 2.495879 5.005949 0.000000 9.756815 7.009266 8.313204 4.663316 7.461640 6.596028 7.201814 5.240702 8.846044 9.400781 8.748193 7.336636 8.590297 5.987533 4.919122 10.786151 9.634173 10.125524 8.251796 3.443188 11.503181 10.977720 3.907693 2.165678 2.177039 3.424832 1.097031 2.764797 8.196309 9.142668 6.101226 4.095253 5.480409 11.363977 9.351047 10.517929 10.520413 10.656208 8.669419 8.874714 7.195428 12.578023 11.717753 5.003597 2.481972 4.337645 0.000000 11.995738 8.434263 10.692350 6.309364 9.624913 8.573034 9.513207 7.223725 10.982803 11.355388 10.499747 9.058964 11.018912 8.309387 7.123146 12.731017 11.177449 12.543039 10.749266 4.911443 13.282922 12.561188 4.617649 4.116491 2.180772 3.433493 2.724962 1.104466 10.560066 11.498379 8.458324 6.271595 6.902644 13.419829 10.688785 12.864567 12.939699 13.107392 11.145581 11.386463 9.702125 14.364047 13.165384 5.569875 4.800043 3.761320 2.514892 0.000000 12.333053 8.156625 11.263167 6.289652 9.915244 8.711076 9.994236 7.419915 11.220986 11.419177 10.412391 8.977533 11.744851 8.867976 7.564284 12.771339 10.929238 13.238249 11.679027 4.912568 13.184582 12.325140 4.119236 4.617744 2.180918 2.729830 3.429338 1.104335 11.260691 12.005749 9.152600 6.781762 6.683191 13.553130 10.309984 13.430323 13.723449 13.816919 12.164112 12.325467 10.675792 14.262233 12.830759 4.825099 5.551854 2.528882 3.750933 1.786526 0.000000 12.045088 8.499402 10.657598 6.285194 9.639512 8.593846 9.477780 7.194410 11.036452 11.448802 10.600876 9.124630 10.947633 8.208354 7.013484 12.849193 11.312052 12.417683 10.884848 4.886509 13.429397 12.716105 4.352794 4.364399 2.179159 3.091123 3.098612 1.107827 10.343693 11.497930 8.302258 6.070900 6.905206 13.530780 10.828163 12.612719 12.792116 13.095310 11.243694 11.641980 9.912826 14.523368 13.339316 5.184193 5.202497 3.200990 3.218953 1.780691 1.780509 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2205883 0.1076472 0.0740182</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= 307 307 307 307 307 MxSgAt= 50 MxSgA2= 50.</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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= 22578 NPrTT= 116094 LenC2= 18027 LenP2D= 54810.</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= 324 RedAO= T EigKep= 1.17D-04 NBF= 324</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324</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= 305 306 306 306 306 MxSgAt= 50 MxSgA2= 50.</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">-1185.68260410374</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1185.84776231523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.165158211490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1185.97046246326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.122700148033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1185.13748758709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.832974876171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.08879123935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.951303652259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.16042403970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.071632800355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.16352897021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003104930509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.16541174019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001882769982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.16559759991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000185859720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.16563439382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036793904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.16578968169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000155287870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.16582236727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032685585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.16581098690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011380372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.16582350500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012518103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.16582412309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000618081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.16582413559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.16582413607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.16582413614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.16582413623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000090</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">-1186.16582414</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.182129056531e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.621040891012e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.823220444079e+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=      337466 IEndB=      337466 NGot=   939524096 MDV=   939308571</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939308571 LenY=   939203154</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">3.49402348e-01 -1.06789616e+00 1.21663668e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="50">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="50">8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.068404952 -0.057660103 -0.010079294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.063659745 0.056442643 0.012936916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021304066 0.033617181 0.008074624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009394515 0.010558674 0.014378090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028541828 0.007581461 -0.002684525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002574230 0.026384246 0.002837922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042670099 -0.046228556 -0.006927458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.044829331 0.015291269 -0.003945837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.056895286 0.040780382 0.007596409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001637321 -0.007867144 0.000844710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007701750 -0.000507081 -0.002158883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.047516707 -0.042475610 -0.006259544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002651641 -0.019939342 -0.001050609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039186843 0.002791423 0.006330317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007929279 -0.028616411 -0.001725665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012981508 0.000356830 -0.001635464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001770654 0.012868789 0.000081278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007081214 -0.001600344 0.001354996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004034328 -0.010913517 -0.007094754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024666588 -0.014780413 0.001320482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012382007 -0.002562762 -0.001704960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004803947 0.011961104 0.000410190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004084253 0.010336094 0.011390817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001829458 -0.012319435 -0.013967636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016873936 -0.000599714 -0.005154989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005312929 0.005880932 0.005180257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008091177 -0.003064103 -0.002176068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007691721 0.001752376 -0.003605147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008288450 0.002881068 0.004304404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010555815 0.010638584 0.001006081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005230538 -0.005653739 0.000083777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005696137 0.002923607 0.000385443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005497648 0.011069361 -0.004916560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000091946 -0.007735538 0.000297628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007589910 -0.001484092 0.001028313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001667107 0.002053797 0.005411724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001070253 -0.005520745 -0.000345363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004922521 0.000395187 -0.005441556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001599384 -0.007421435 -0.000578145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005097141 0.001349002 -0.003129777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005658102 0.004504628 -0.000229668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006086258 0.001843206 -0.000938534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000667542 0.006322492 -0.000342521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003693843 0.002980450 0.004920311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006698501 -0.000674599 -0.001077230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005128313 0.002693480 0.002254092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002918383 -0.002758720 -0.005016497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002215340 -0.003238663 -0.005206017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004951841 0.003124371 0.002771399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006931074 -0.005760572 0.002192522</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.068404952</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016692677</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">-1186.21054294898</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.21056492630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021977318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.21051659155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000048334743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.21056378837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047196819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.21056765122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003862843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.21056773540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000084180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.21056774966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.21056775008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.21056775020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.21056775012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000082</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">-1186.21056775</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.180221273166e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.552997595905e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.790291663257e+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=      337466 IEndB=      337466 NGot=   939524096 MDV=   939308571</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939308571 LenY=   939203154</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="324">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="324">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="324">-18.744555 -18.740660 -14.024442 -14.014789 -9.977563 -9.974764 -9.965637 -9.964890 -9.952351 -9.952283 -9.925345 -9.924932 -9.923026 -9.920412 -9.918187 -9.917767 -9.917646 -9.912634 -9.912265 -9.910518 -9.908995 -9.908706 -9.908065 -9.907168 -9.906690 -9.895904 -9.895265 -9.894902 -0.934215 -0.929307 -0.873936 -0.864668 -0.791504 -0.783561 -0.769690 -0.725946 -0.722964 -0.703187 -0.685393 -0.682611 -0.680607 -0.661169 -0.630498 -0.622211 -0.612152 -0.590126 -0.579716 -0.561317 -0.551811 -0.540376 -0.531571 -0.518919 -0.499681 -0.485532 -0.475044 -0.468845 -0.445214 -0.439244 -0.426961 -0.421895 -0.421291 -0.412249 -0.408218 -0.403289 -0.390780 -0.386481 -0.381212 -0.379036 -0.378528 -0.375202 -0.374375 -0.372344 -0.359518 -0.355514 -0.351619 -0.349439 -0.343491 -0.342274 -0.339854 -0.331783 -0.325356 -0.318331 -0.317408 -0.313111 -0.310480 -0.305216 -0.303097 -0.299004 -0.292433 -0.250564 -0.239331 -0.231250 -0.230774 -0.227895 -0.212464 -0.203626 -0.198528 -0.162619 -0.121407 -0.074137 -0.049221 -0.042999 -0.039132 -0.015484 0.016387 0.025792 0.073427 0.080913 0.086642 0.087378 0.095468 0.099520 0.104714 0.108632 0.109297 0.112989 0.124294 0.129735 0.133121 0.135823 0.140296 0.142095 0.144501 0.150852 0.152751 0.153911 0.159513 0.162547 0.165730 0.169598 0.171783 0.172251 0.179393 0.182322 0.186573 0.192108 0.196481 0.202295 0.207323 0.208368 0.212654 0.216483 0.221643 0.227675 0.232450 0.245981 0.249332 0.252341 0.254727 0.257367 0.260788 0.264835 0.272367 0.276463 0.283194 0.284308 0.290377 0.294760 0.301729 0.304947 0.306863 0.308313 0.313328 0.317063 0.319956 0.323304 0.328447 0.334903 0.335974 0.341932 0.350048 0.354918 0.356306 0.357874 0.359837 0.361806 0.364219 0.370810 0.371828 0.373447 0.375165 0.379683 0.384948 0.390334 0.393239 0.395861 0.400037 0.403291 0.405792 0.410545 0.416157 0.421826 0.423350 0.424380 0.426332 0.429847 0.436980 0.442925 0.449639 0.464604 0.478863 0.482492 0.490247 0.495992 0.500759 0.503664 0.508582 0.513077 0.517698 0.528550 0.538331 0.545718 0.558141 0.571489 0.575098 0.579965 0.592177 0.611852 0.616033 0.622638 0.630113 0.636871 0.638778 0.649836 0.653914 0.659600 0.668489 0.675443 0.684407 0.698742 0.713741 0.734043 0.741780 0.759070 0.775928 0.783768 0.805918 0.834490 0.847174 0.851532 0.860613 0.869502 0.887295 0.902206 0.922241 0.923956 0.928382 0.940114 0.940907 0.953932 0.962828 0.974950 0.977460 0.981325 0.989557 1.001319 1.012393 1.023547 1.036081 1.038640 1.040308 1.046963 1.065851 1.070207 1.078057 1.082884 1.085027 1.101372 1.105924 1.119803 1.133053 1.143741 1.158889 1.169704 1.180183 1.197650 1.207016 1.221521 1.238033 1.249192 1.259735 1.272279 1.274141 1.286513 1.315909 1.321011 1.343048 1.367634 1.382054 1.462100 1.470800 1.491900 1.504987 1.598150 1.693397 1.761879 22.250029 22.317456 22.449052 22.501368 22.515927 22.532450 22.569357 22.577141 22.577621 22.600550 22.608936 22.622303 22.630505 22.652635 22.655805 22.664100 22.696168 22.713750 22.734005 22.739219 22.754935 22.778983 22.792969 22.815577 31.542327 31.573874 41.557450 41.588939</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="324">29.117402 29.117549 22.043813 22.044303 15.954366 15.954423 15.954822 15.954849 15.956900 15.960738 15.953096 15.953619 15.952333 15.952351 15.951791 15.951949 15.956604 15.955482 15.955746 15.954419 15.954924 15.954512 15.955179 15.953815 15.953898 15.956347 15.956191 15.956608 2.466865 2.499668 1.920890 1.893482 1.581613 1.518289 1.552123 1.588046 1.566986 1.572843 1.693634 1.642214 1.603245 1.681417 1.359276 1.652387 1.681054 1.522098 1.504541 1.474387 1.518327 1.548483 1.484642 1.483477 1.368845 1.255703 1.559942 1.369914 1.384889 1.517859 1.305247 1.406323 1.398815 1.358740 1.193739 1.267403 1.151205 1.313350 1.373666 1.375499 1.251276 0.956720 1.239471 1.398921 2.192931 1.212626 1.330027 1.192749 1.431566 1.203113 1.350963 1.506778 1.265250 1.188418 1.490136 1.600785 1.234351 1.264572 1.330833 1.633602 1.328195 1.360544 1.560163 1.318472 1.147381 1.301751 2.028089 2.010700 2.205601 1.725497 1.816120 1.615868 1.441276 1.370164 1.516880 1.698703 1.695383 1.944998 1.216138 1.269450 1.253323 1.310216 1.481270 1.405052 1.297147 1.372842 1.322896 1.536697 1.489021 1.285469 1.351108 1.153922 1.300015 0.993981 1.459204 1.288458 1.452456 1.351918 1.758062 1.258488 1.281386 1.422551 1.389378 1.277344 1.236024 1.394757 1.358981 1.381986 1.299569 1.232921 1.497879 1.425892 1.412898 1.439518 1.497980 1.604291 1.369299 1.536812 1.544917 1.330370 1.444371 1.212695 1.435395 1.401891 1.744204 1.492950 1.511448 1.892535 1.720707 1.612016 1.391355 1.646262 1.710794 1.914769 1.477099 1.444683 1.882195 1.638556 1.446388 2.010390 1.496929 1.711558 1.808881 1.400317 1.888410 1.772829 1.930094 1.823522 1.681626 1.812152 1.895265 1.940552 1.723797 2.033739 1.894331 1.759229 1.596660 1.998215 1.881009 1.818342 2.034692 2.068119 1.991816 1.737640 2.102305 1.882696 1.777857 2.394878 2.110221 1.744624 2.067501 1.818277 2.143091 2.555594 2.301981 2.399327 1.683958 2.409001 2.545872 1.873735 1.909006 2.032722 2.140445 1.936420 2.288558 2.286702 2.110222 2.284552 2.323342 2.452083 2.485195 2.963825 3.150437 2.173701 2.522876 2.155032 2.368410 2.179484 2.199118 2.280647 2.706985 2.645494 2.598104 2.264441 2.402032 2.404808 2.449419 2.620923 2.437783 2.544591 2.157865 2.585206 2.497995 2.756160 3.120188 2.752865 2.687510 2.872557 2.762932 2.870445 2.794397 2.919148 2.964874 2.902793 2.766362 2.846139 2.833851 2.705315 2.789135 2.843436 2.868888 2.804710 2.665349 2.632978 2.751201 2.811536 2.716312 2.726616 2.860168 2.830931 2.721322 2.697706 2.749014 2.819661 2.794030 2.621178 2.716535 2.911380 2.913898 2.962068 2.905901 2.825202 2.954100 2.856487 2.904651 2.961955 2.868852 2.826747 2.861458 2.895200 2.914008 2.932633 2.923126 3.160043 3.706372 4.009163 5.200083 5.311662 57.415386 57.410073 57.408585 57.414375 57.411346 57.412398 57.407542 57.402437 57.405123 57.412197 57.401441 57.381546 57.391969 57.385530 57.400189 57.415721 57.398189 57.403051 57.399872 57.394763 57.395869 57.382191 57.384689 57.380417 80.072394 80.069986 105.844697 105.839961</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.180221273166D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT11671S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-12T18:20:36.000+02:00</scalar>
               </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="50">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">O O N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="50">-0.248667 -0.224745 -0.406301 -0.481940 0.096587 0.120888 0.326613 0.253762 -0.170764 0.270551 0.281236 -0.176131 -0.051034 -0.417993 -0.493210 -0.394945 -0.396599 -0.732132 -0.699484 0.480385 -0.234440 -0.235039 -0.443962 -0.397442 0.475802 -0.394439 -0.411153 -0.814516 0.215165 0.360276 0.256700 0.279901 0.335608 0.290251 0.291002 0.239129 0.219188 0.213473 0.211929 0.220032 0.245063 0.239816 0.240087 0.240779 0.262891 0.238720 0.238243 0.223625 0.223407 0.233828</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="93">-9.97476 -9.96564 -9.96489 -9.95235 -9.95228 -9.92535 -9.92493 -9.92303 -9.92041 -9.91819 -9.91777 -9.91765 -9.91263 -9.91226 -9.91052 -9.90900 -9.90871 -9.90807 -9.90717 -9.90669 -9.89590 -9.89526 -9.89490 -0.93422 -0.92931 -0.87394 -0.86467 -0.79150 -0.78356 -0.76969 -0.72595 -0.72296 -0.70319 -0.68539 -0.68261 -0.68061 -0.66117 -0.63050 -0.62221 -0.61215 -0.59013 -0.57972 -0.56132 -0.55181 -0.54038 -0.53157 -0.51892 -0.49968 -0.48553 -0.47504 -0.46885 -0.44521 -0.43924 -0.42696 -0.42189 -0.42129 -0.41225 -0.40822 -0.40329 -0.39078 -0.38648 -0.38121 -0.37904 -0.37853 -0.37520 -0.37437 -0.37234 -0.35952 -0.35551 -0.35162 -0.34944 -0.34349 -0.34227 -0.33985 -0.33178 -0.32536 -0.31833 -0.31741 -0.31311 -0.31048 -0.30522 -0.30310 -0.29900 -0.29243 -0.25056 -0.23933 -0.23125 -0.23077 -0.22789 -0.21246 -0.20363 -0.19853 -0.16262</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="226">-0.12141 -0.07414 -0.04922 -0.04300 -0.03913 -0.01548 0.01639 0.02579 0.07343 0.08091 0.08664 0.08738 0.09547 0.09952 0.10471 0.10863 0.10930 0.11299 0.12429 0.12974 0.13312 0.13582 0.14030 0.14209 0.14450 0.15085 0.15275 0.15391 0.15951 0.16255 0.16573 0.16960 0.17178 0.17225 0.17939 0.18232 0.18657 0.19211 0.19648 0.20230 0.20732 0.20837 0.21265 0.21648 0.22164 0.22767 0.23245 0.24598 0.24933 0.25234 0.25473 0.25737 0.26079 0.26484 0.27237 0.27646 0.28319 0.28431 0.29038 0.29476 0.30173 0.30495 0.30686 0.30831 0.31333 0.31706 0.31996 0.32330 0.32845 0.33490 0.33597 0.34193 0.35005 0.35492 0.35631 0.35787 0.35984 0.36181 0.36422 0.37081 0.37183 0.37345 0.37517 0.37968 0.38495 0.39033 0.39324 0.39586 0.40004 0.40329 0.40579 0.41054 0.41616 0.42183 0.42335 0.42438 0.42633 0.42985 0.43698 0.44293 0.44964 0.46460 0.47886 0.48249 0.49025 0.49599 0.50076 0.50366 0.50858 0.51308 0.51770 0.52855 0.53833 0.54572 0.55814 0.57149 0.57510 0.57997 0.59218 0.61185 0.61603 0.62264 0.63011 0.63687 0.63878 0.64984 0.65391 0.65960 0.66849 0.67544 0.68441 0.69874 0.71374 0.73404 0.74178 0.75907 0.77593 0.78377 0.80592 0.83449 0.84717 0.85153 0.86061 0.86950 0.88730 0.90221 0.92224 0.92396 0.92838 0.94011 0.94091 0.95393 0.96283 0.97495 0.97746 0.98132 0.98956 1.00132 1.01239 1.02355 1.03608 1.03864 1.04031 1.04696 1.06585 1.07021 1.07806 1.08288 1.08503 1.10137 1.10592 1.11980 1.13305 1.14374 1.15889 1.16970 1.18018 1.19765 1.20702 1.22152 1.23803 1.24919 1.25974 1.27228 1.27414 1.28651 1.31591 1.32101 1.34305 1.36763 1.38205 1.46210 1.47080 1.49190 1.50499 1.59815 1.69340 1.76188 22.25003 22.31746 22.44905 22.50137 22.51593 22.53245 22.56936 22.57714 22.57762 22.60055 22.60894 22.62230 22.63050 22.65264 22.65580 22.66410 22.69617 22.71375 22.73400 22.73922 22.75494 22.77898 22.79297 22.81558 31.54233 31.57387 41.55745 41.58894</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="324">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="324">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="324">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S</array>
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               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                     </list>
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                  </module>
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               <property>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">8.89714005e-01 -1.42107107e+00 -1.40083359e-02</array>
                  </module>
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               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2617</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.2233 0.6820 2.4945</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.2691 10.4284 -16.6976 -4.2233 0.6820 2.4945</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">108.7939 -6.2366 12.4871 -70.0781 55.1773 -0.4681 1.8895 7.6582 8.9388 22.1457</array>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1186.2105678</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.442E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.308E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.6609482,7.7532877,-12.4142359,-3.1398847,0.5070864,1.8545769</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C24H22N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.889714 -1.4210711 -0.0140083</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
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                        x3="-2.89382246"
                        y3="-0.10085748"
                        z3="-0.00463529"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.1446203"
                        y3="1.35930303"
                        z3="-0.04855012"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.06427705"
                        y3="2.28673157"
                        z3="0.00822052"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.66728855"
                        y3="1.81099815"
                        z3="0.11095888"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.15733266"
                        y3="-4.37193053"
                        z3="0.11550445"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.11891193"
                        y3="-2.4335331"
                        z3="0.26437735"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.17023715"
                        y3="-1.53244685"
                        z3="0.28671467"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.47719532"
                        y3="1.83913791"
                        z3="-0.1417566"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.33106589"
                        y3="3.68102949"
                        z3="-0.02818151"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.50610364"
                        y3="-4.97012268"
                        z3="0.5676882"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.73432891"
                        y3="-4.92320349"
                        z3="-1.27150898"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.38949812"
                        y3="0.54540045"
                        z3="0.05885002"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.73232792"
                        y3="3.22185704"
                        z3="-0.17960882"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.65454817"
                        y3="4.14690863"
                        z3="-0.12286766"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.2911105"
                        y3="1.41895075"
                        z3="0.7273191"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.92612204"
                        y3="-0.46278001"
                        z3="-0.78940261"/>
                  <atom elementType="C"
                        id="a25"
                        x3="6.23003333"
                        y3="0.24620786"
                        z3="-0.24758942"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.68263453"
                        y3="1.2701793"
                        z3="0.56955059"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.32198776"
                        y3="-0.60614142"
                        z3="-0.92721453"/>
                  <atom elementType="C"
                        id="a28"
                        x3="7.73151321"
                        y3="0.0643972"
                        z3="-0.38140735"/>
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                        id="a29"
                        x3="-1.3880309"
                        y3="-4.6582013"
                        z3="0.86222467"/>
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                        id="a30"
                        x3="-3.22299934"
                        y3="-2.44322138"
                        z3="0.02236909"/>
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                        id="a31"
                        x3="0.33683259"
                        y3="-3.50015296"
                        z3="0.36620065"/>
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                        id="a32"
                        x3="2.18927989"
                        y3="-1.90152574"
                        z3="0.4270942"/>
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                        id="a33"
                        x3="1.65020737"
                        y3="1.78265965"
                        z3="0.27620648"/>
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                        id="a34"
                        x3="-5.28517464"
                        y3="1.1025261"
                        z3="-0.18182124"/>
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                        id="a35"
                        x3="-1.4807981"
                        y3="4.36793349"
                        z3="0.01918499"/>
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                        id="a36"
                        x3="-3.78418753"
                        y3="-4.60844257"
                        z3="1.57317322"/>
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                        id="a37"
                        x3="-3.44683728"
                        y3="-6.07210086"
                        z3="0.59629606"/>
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                        id="a38"
                        x3="-4.31194535"
                        y3="-4.68994634"
                        z3="-0.13619082"/>
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                        id="a39"
                        x3="-1.6036074"
                        y3="-6.02004443"
                        z3="-1.22779134"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.51009249"
                        y3="-4.69417855"
                        z3="-2.02417014"/>
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                        id="a41"
                        x3="-0.78549365"
                        y3="-4.47335114"
                        z3="-1.61389703"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.76252467"
                        y3="3.5874022"
                        z3="-0.25230729"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.85606657"
                        y3="5.22329567"
                        z3="-0.15256337"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.88886379"
                        y3="2.20894316"
                        z3="1.37165764"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.25715432"
                        y3="-1.09611504"
                        z3="-1.38037104"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.3566056"
                        y3="1.95750262"
                        z3="1.09517947"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.71303927"
                        y3="-1.38419687"
                        z3="-1.59443593"/>
                  <atom elementType="H"
                        id="a48"
                        x3="8.00160717"
                        y3="-0.36796186"
                        z3="-1.36118251"/>
                  <atom elementType="H"
                        id="a49"
                        x3="8.26741934"
                        y3="1.02390135"
                        z3="-0.27318576"/>
                  <atom elementType="H"
                        id="a50"
                        x3="8.12311677"
                        y3="-0.61913062"
                        z3="0.39751289"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">348.2689999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C24H22N2O2/c1-14(2)25-19-12-13-20(26-16-10-8-15(3)9-11-16)22-21(19)23(27)17-6-4-5-7-18(17)24(22)28/h4-14,25-26H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,28,21,22,16,17,26,27,23,24,14,15,13,25,20,10,11,7,8,5,6,9,12,3,4,1,2/E:(1,2)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1/rA:50O1O1NNC3C3C3C3C3C3C3C3CC3C3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;s1s5;s9;s10;s2s6s11;s3;s7;s8s14;s10;s11;s13;s13;s4;s16;s17s21;s20;s20;;s23s25;s24s25;s25;s13;s3;s14;s15;s4;s16;s17;s18;s18;s18;s19;s19;s19;s21;s22;s23;s24;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2062</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000082732</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">144</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C24H22N2O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.90986"
                        y3="-0.91758"
                        z3="-0.05252"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.29612"
                        y3="2.68801"
                        z3="0.19552"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.28296"
                        y3="-2.90155"
                        z3="0.09997"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.00052"
                        y3="0.78835"
                        z3="0.2066"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.51132"
                        y3="-0.57541"
                        z3="0.08797"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.40968"
                        y3="0.36632"
                        z3="0.12473"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.25033"
                        y3="-1.99737"
                        z3="0.13809"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.94961"
                        y3="-0.11446"
                        z3="0.18389"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.89382"
                        y3="-0.10086"
                        z3="-0.00464"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.14462"
                        y3="1.3593"
                        z3="-0.04855"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.06428"
                        y3="2.28673"
                        z3="0.00822"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.66729"
                        y3="1.8110"
                        z3="0.11096"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.15733"
                        y3="-4.37193"
                        z3="0.1155"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.11891"
                        y3="-2.43353"
                        z3="0.26438"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.17024"
                        y3="-1.53245"
                        z3="0.28672"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.4772"
                        y3="1.83914"
                        z3="-0.14176"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.33107"
                        y3="3.68103"
                        z3="-0.02818"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.5061"
                        y3="-4.97012"
                        z3="0.56769"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.73433"
                        y3="-4.9232"
                        z3="-1.27151"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.3895"
                        y3="0.5454"
                        z3="0.05885"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.73233"
                        y3="3.22186"
                        z3="-0.17961"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.65455"
                        y3="4.14691"
                        z3="-0.12287"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.29111"
                        y3="1.41895"
                        z3="0.72732"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.92612"
                        y3="-0.46278"
                        z3="-0.7894"/>
                  <atom elementType="C"
                        id="a25"
                        x3="6.23003"
                        y3="0.24621"
                        z3="-0.24759"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.68264"
                        y3="1.27018"
                        z3="0.56955"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.32199"
                        y3="-0.60614"
                        z3="-0.92722"/>
                  <atom elementType="C"
                        id="a28"
                        x3="7.73151"
                        y3="0.0644"
                        z3="-0.38141"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.38803"
                        y3="-4.6582"
                        z3="0.86223"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.2230"
                        y3="-2.44322"
                        z3="0.02237"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.33683"
                        y3="-3.50015"
                        z3="0.3662"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.18928"
                        y3="-1.90153"
                        z3="0.42709"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.65021"
                        y3="1.78266"
                        z3="0.27621"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.28517"
                        y3="1.10253"
                        z3="-0.18182"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.4808"
                        y3="4.36793"
                        z3="0.01919"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.78419"
                        y3="-4.60844"
                        z3="1.57317"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.44684"
                        y3="-6.0721"
                        z3="0.5963"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.31194"
                        y3="-4.68995"
                        z3="-0.13619"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.60361"
                        y3="-6.02004"
                        z3="-1.22779"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.51009"
                        y3="-4.69418"
                        z3="-2.02417"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.78549"
                        y3="-4.47335"
                        z3="-1.6139"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.76253"
                        y3="3.5874"
                        z3="-0.25231"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.85607"
                        y3="5.2233"
                        z3="-0.15256"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.88886"
                        y3="2.20894"
                        z3="1.37166"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.25715"
                        y3="-1.09611"
                        z3="-1.38037"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.35661"
                        y3="1.9575"
                        z3="1.09518"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.71304"
                        y3="-1.3842"
                        z3="-1.59444"/>
                  <atom elementType="H"
                        id="a48"
                        x3="8.00161"
                        y3="-0.36796"
                        z3="-1.36118"/>
                  <atom elementType="H"
                        id="a49"
                        x3="8.26742"
                        y3="1.0239"
                        z3="-0.27319"/>
                  <atom elementType="H"
                        id="a50"
                        x3="8.12312"
                        y3="-0.61913"
                        z3="0.39751"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
               </bondArray>
               <formula concise="C 24 H 22 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">348.2689999999997</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/C24H22N2O2/c1-14(2)25-19-12-13-20(26-16-10-8-15(3)9-11-16)22-21(19)23(27)17-6-4-5-7-18(17)24(22)28/h4-14,25-26H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,28,21,22,16,17,26,27,23,24,14,15,13,25,20,10,11,7,8,5,6,9,12,3,4,1,2/E:(1,2)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1/rA:50O1O1NNC3C3C3C3C3C3C3C3CC3C3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;s1s5;s9;s10;s2s6s11;s3;s7;s8s14;s10;s11;s13;s13;s4;s16;s17s21;s20;s20;;s23s25;s24s25;s25;s13;s3;s14;s15;s4;s16;s17;s18;s18;s18;s19;s19;s19;s21;s22;s23;s24;s26;s27;s28;s28;s28;/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-654.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=000082732-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000082732</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000345 0.000070 0.039741 0.011978</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">-7.939780e-06</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">2396.2741012796</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">324</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">760</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">324</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">98</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">98</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.909861"
                                 y3="-0.917578"
                                 z3="-0.052522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.296122"
                                 y3="2.68801"
                                 z3="0.195522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.282959"
                                 y3="-2.901554"
                                 z3="0.099965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.000519"
                                 y3="0.788354"
                                 z3="0.2066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.511324"
                                 y3="-0.575409"
                                 z3="0.087973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.409683"
                                 y3="0.366323"
                                 z3="0.124732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.250328"
                                 y3="-1.997368"
                                 z3="0.138093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.949609"
                                 y3="-0.114459"
                                 z3="0.183893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.893822"
                                 y3="-0.100857"
                                 z3="-0.004635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.14462"
                                 y3="1.359303"
                                 z3="-0.04855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.064277"
                                 y3="2.286732"
                                 z3="0.008221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.667289"
                                 y3="1.810998"
                                 z3="0.110959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.157333"
                                 y3="-4.371931"
                                 z3="0.115504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.118912"
                                 y3="-2.433533"
                                 z3="0.264377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.170237"
                                 y3="-1.532447"
                                 z3="0.286715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.477195"
                                 y3="1.839138"
                                 z3="-0.141757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.331066"
                                 y3="3.681029"
                                 z3="-0.028182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.506104"
                                 y3="-4.970123"
                                 z3="0.567688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.734329"
                                 y3="-4.923203"
                                 z3="-1.271509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.389498"
                                 y3="0.5454"
                                 z3="0.05885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.732328"
                                 y3="3.221857"
                                 z3="-0.179609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.654548"
                                 y3="4.146909"
                                 z3="-0.122868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.29111"
                                 y3="1.418951"
                                 z3="0.727319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.926122"
                                 y3="-0.46278"
                                 z3="-0.789403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.230033"
                                 y3="0.246208"
                                 z3="-0.247589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.682635"
                                 y3="1.270179"
                                 z3="0.569551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.321988"
                                 y3="-0.606141"
                                 z3="-0.927215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="7.731513"
                                 y3="0.064397"
                                 z3="-0.381407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.388031"
                                 y3="-4.658201"
                                 z3="0.862225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.222999"
                                 y3="-2.443221"
                                 z3="0.022369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.336833"
                                 y3="-3.500153"
                                 z3="0.366201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.18928"
                                 y3="-1.901526"
                                 z3="0.427094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.650207"
                                 y3="1.78266"
                                 z3="0.276206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.285175"
                                 y3="1.102526"
                                 z3="-0.181821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.480798"
                                 y3="4.367933"
                                 z3="0.019185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.784188"
                                 y3="-4.608443"
                                 z3="1.573173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.446837"
                                 y3="-6.072101"
                                 z3="0.596296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.311945"
                                 y3="-4.689946"
                                 z3="-0.136191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.603607"
                                 y3="-6.020044"
                                 z3="-1.227791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.510092"
                                 y3="-4.694179"
                                 z3="-2.02417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.785494"
                                 y3="-4.473351"
                                 z3="-1.613897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.762525"
                                 y3="3.587402"
                                 z3="-0.252307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.856067"
                                 y3="5.223296"
                                 z3="-0.152563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.888864"
                                 y3="2.208943"
                                 z3="1.371658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.257154"
                                 y3="-1.096115"
                                 z3="-1.380371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.356606"
                                 y3="1.957503"
                                 z3="1.095179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.713039"
                                 y3="-1.384197"
                                 z3="-1.594436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="8.001607"
                                 y3="-0.367962"
                                 z3="-1.361183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="8.267419"
                                 y3="1.023901"
                                 z3="-0.273186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="8.123117"
                                 y3="-0.619131"
                                 z3="0.397513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 22 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">348.2689999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H22N2O2/c1-14(2)25-19-12-13-20(26-16-10-8-15(3)9-11-16)22-21(19)23(27)17-6-4-5-7-18(17)24(22)28/h4-14,25-26H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,28,21,22,16,17,26,27,23,24,14,15,13,25,20,10,11,7,8,5,6,9,12,3,4,1,2/E:(1,2)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1/rA:50O1O1NNC3C3C3C3C3C3C3C3CC3C3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;s1s5;s9;s10;s2s6s11;s3;s7;s8s14;s10;s11;s13;s13;s4;s16;s17s21;s20;s20;;s23s25;s24s25;s25;s13;s3;s14;s15;s4;s16;s17;s18;s18;s18;s19;s19;s19;s21;s22;s23;s24;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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5.943374 10.266114 11.090058 10.822271 10.229399 10.006567 8.684251 9.883659 8.449469 0.000000 7.291170 5.056753 6.011976 2.765652 5.016528 4.224897 4.841011 2.955560 6.381042 6.984664 6.456738 5.106528 6.502713 3.787142 2.706434 8.364809 7.475140 8.033961 6.290736 2.187108 9.160706 8.765971 3.440491 1.094475 3.452975 3.909540 2.170015 4.729123 6.268607 6.765704 4.166316 2.248549 3.689698 8.901794 7.366327 8.404782 8.579694 8.470824 6.920647 6.828006 5.272880 10.225579 9.593768 4.346968 0.000000 10.723043 6.170291 9.962077 4.596953 8.326730 7.018282 8.626845 5.861662 9.540275 9.588496 8.497125 7.094029 10.654044 7.673347 6.303316 10.904828 8.927941 12.064133 10.881570 3.445540 11.233349 10.319900 2.166018 3.913652 2.178894 1.096784 3.425315 2.766681 10.188288 10.596515 8.158130 5.718833 4.780322 11.742776 8.269996 12.090320 12.681913 12.630235 11.506626 11.514927 9.985217 12.302261 10.794487 2.495879 5.005950 0.000000 9.756815 7.009266 8.313203 4.663316 7.461639 6.596028 7.201813 5.240702 8.846043 9.400781 8.748193 7.336636 8.590297 5.987533 4.919122 10.786150 9.634173 10.125524 8.251796 3.443188 11.503180 10.977720 3.907693 2.165678 2.177039 3.424832 1.097030 2.764797 8.196309 9.142667 6.101226 4.095252 5.480410 11.363977 9.351046 10.517929 10.520412 10.656208 8.669418 8.874713 7.195428 12.578024 11.717754 5.003597 2.481972 4.337645 0.000000 11.995738 8.434263 10.692350 6.309363 9.624913 8.573034 9.513206 7.223725 10.982802 11.355388 10.499747 9.058964 11.018913 8.309387 7.123146 12.731017 11.177448 12.543040 10.749266 4.911443 13.282922 12.561188 4.617649 4.116491 2.180773 3.433493 2.724962 1.104466 10.560066 11.498378 8.458323 6.271595 6.902644 13.419829 10.688785 12.864567 12.939698 13.107392 11.145580 11.386462 9.702125 14.364047 13.165385 5.569876 4.800043 3.761320 2.514892 0.000000 12.333052 8.156624 11.263166 6.289651 9.915243 8.711076 9.994235 7.419914 11.220985 11.419176 10.412390 8.977533 11.744852 8.867976 7.564284 12.771338 10.929238 13.238249 11.679026 4.912568 13.184581 12.325140 4.119236 4.617744 2.180918 2.729829 3.429337 1.104335 11.260691 12.005748 9.152599 6.781761 6.683191 13.553130 10.309984 13.430323 13.723448 13.816918 12.164111 12.325467 10.675791 14.262233 12.830759 4.825099 5.551854 2.528882 3.750933 1.786526 0.000000 12.045089 8.499402 10.657599 6.285194 9.639511 8.593847 9.477780 7.194411 11.036452 11.448802 10.600877 9.124630 10.947634 8.208354 7.013484 12.849193 11.312053 12.417684 10.884848 4.886509 13.429398 12.716105 4.352795 4.364399 2.179159 3.091123 3.098612 1.107827 10.343693 11.497930 8.302258 6.070901 6.905207 13.530781 10.828163 12.612720 12.792116 13.095310 11.243693 11.641980 9.912827 14.523369 13.339317 5.184193 5.202498 3.200991 3.218954 1.780691 1.780510 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C24H22N2O2</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="-3.982604"
                                 y3="0.504431"
                                 z3="0.047194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.471559"
                                 y3="-2.793712"
                                 z3="-0.139247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.505564"
                                 y3="2.595041"
                                 z3="-0.185033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.033341"
                                 y3="-0.777115"
                                 z3="-0.228461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.566983"
                                 y3="0.332286"
                                 z3="-0.110727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.400265"
                                 y3="-0.528041"
                                 z3="-0.131448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.41041"
                                 y3="1.767111"
                                 z3="-0.207468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.919911"
                                 y3="0.04764"
                                 z3="-0.221183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.91044"
                                 y3="-0.237811"
                                 z3="0.012517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.054127"
                                 y3="-1.710177"
                                 z3="0.104108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.909877"
                                 y3="-2.558414"
                                 z3="0.063197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.55215"
                                 y3="-1.986409"
                                 z3="-0.070378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.487188"
                                 y3="4.069435"
                                 z3="-0.247116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.077705"
                                 y3="2.296924"
                                 z3="-0.363038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.036017"
                                 y3="1.473932"
                                 z3="-0.370004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.347406"
                                 y3="-2.281912"
                                 z3="0.227531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.074366"
                                 y3="-3.966513"
                                 z3="0.145447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.880033"
                                 y3="4.554061"
                                 z3="-0.701657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.092284"
                                 y3="4.693159"
                                 z3="1.11731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.402342"
                                 y3="-0.429873"
                                 z3="-0.104451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.501097"
                                 y3="-3.677582"
                                 z3="0.310738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.359575"
                                 y3="-4.523634"
                                 z3="0.269814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.358668"
                                 y3="-1.256543"
                                 z3="-0.756297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.87231"
                                 y3="0.640618"
                                 z3="0.706169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.216414"
                                 y3="0.083342"
                                 z3="0.159497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.737141"
                                 y3="-1.002692"
                                 z3="-0.619416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.255317"
                                 y3="0.888762"
                                 z3="0.82322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="7.701923"
                                 y3="0.377325"
                                 z3="0.270144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.74777"
                                 y3="4.386954"
                                 z3="-1.011191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.40907"
                                 y3="2.072623"
                                 z3="-0.082454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.061223"
                                 y3="3.372777"
                                 z3="-0.500056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.024203"
                                 y3="1.911111"
                                 z3="-0.533518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.755511"
                                 y3="-1.795837"
                                 z3="-0.263452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.206327"
                                 y3="-1.604736"
                                 z3="0.254417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.176949"
                                 y3="-4.591308"
                                 z3="0.109244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.140578"
                                 y3="4.141805"
                                 z3="-1.692265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.90121"
                                 y3="5.655996"
                                 z3="-0.764731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.656737"
                                 y3="4.238629"
                                 z3="0.019839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.041968"
                                 y3="5.794663"
                                 z3="1.038457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.842246"
                                 y3="4.432428"
                                 z3="1.885642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.110107"
                                 y3="4.324053"
                                 z3="1.462233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.501301"
                                 y3="-4.114171"
                                 z3="0.406629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.482116"
                                 y3="-5.610305"
                                 z3="0.33485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.008795"
                                 y3="-2.093404"
                                 z3="-1.371371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.164716"
                                 y3="1.242201"
                                 z3="1.285207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.45426"
                                 y3="-1.65568"
                                 z3="-1.131552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.595107"
                                 y3="1.713634"
                                 z3="1.46166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.949125"
                                 y3="0.858655"
                                 z3="1.232983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="8.305042"
                                 y3="-0.543858"
                                 z3="0.185148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="8.035508"
                                 y3="1.062553"
                                 z3="-0.533886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 22 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">348.2689999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H22N2O2/c1-14(2)25-19-12-13-20(26-16-10-8-15(3)9-11-16)22-21(19)23(27)17-6-4-5-7-18(17)24(22)28/h4-14,25-26H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,28,21,22,16,17,26,27,23,24,14,15,13,25,20,10,11,7,8,5,6,9,12,3,4,1,2/E:(1,2)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1/rA:50O1O1NNC3C3C3C3C3C3C3C3CC3C3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;s1s5;s9;s10;s2s6s11;s3;s7;s8s14;s10;s11;s13;s13;s4;s16;s17s21;s20;s20;;s23s25;s24s25;s25;s13;s3;s14;s15;s4;s16;s17;s18;s18;s18;s19;s19;s19;s21;s22;s23;s24;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2205883 0.1076472 0.0740182</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= 22578 NPrTT= 116094 LenC2= 18027 LenP2D= 54810.</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= 324 RedAO= T EigKep= 1.17D-04 NBF= 324</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 306 306 306 306 306 MxSgAt= 50 MxSgA2= 50.</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">-1185.76360353507</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1185.90145788781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.137854352737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1185.84666994841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.054787939399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1185.56899422036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.277675728049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1185.56910191133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000107690969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1185.05014637704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.518955534286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1185.69518845765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.645042080610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1183.39925925664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.295929201016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1185.90004565227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.500786395629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.17113354704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.271087894777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.19873611122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027602564179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.20916450954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010428398316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.21041769657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001253187027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.21058672571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000169029149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.21062372615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037000434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.21062889929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005173138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.21062970903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000809743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.21062977221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000063181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.21062978744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.21062978993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.21062979020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.21062979014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.21062979019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</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">-1186.21062979</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">1.180221042134e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.552997336051e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.790291562846e+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=      338002 IEndB=      338002 NGot=   402653184 MDV=   402437123</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402437123 LenY=   402331706</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=    50.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     51 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="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= 402652356 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= 660000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 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 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 0 Test12= 2.21D-14 1.00D-09 XBig12= 3.58D+03 4.89D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 150 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 1 Test12= 2.21D-14 1.00D-09 XBig12= 1.11D+03 4.20D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 2 Test12= 2.21D-14 1.00D-09 XBig12= 2.78D+00 1.18D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 3 Test12= 2.21D-14 1.00D-09 XBig12= 1.38D-03 1.89D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">106 vectors produced by pass 4 Test12= 2.21D-14 1.00D-09 XBig12= 2.99D-07 2.96D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 2.21D-14 1.00D-09 XBig12= 2.67D-11 2.64D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.21D-14 1.00D-09 XBig12= 8.59D-15 1.05D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 9.95D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 726 with 153 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 366.23 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">553.239 54.761 402.643 -9.249 6.562 142.815</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1216.373 237.980 995.736 -45.525 10.027 243.363</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">PT11416.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-12T19:09:07.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="98">-18.74456 -18.74065 -14.02444 -14.01478 -9.97757 -9.97476 -9.96564 -9.96490 -9.95236 -9.95228 -9.92535 -9.92493 -9.92303 -9.92042 -9.91819 -9.91777 -9.91765 -9.91264 -9.91227 -9.91052 -9.90900 -9.90871 -9.90807 -9.90717 -9.90669 -9.89590 -9.89526 -9.89490 -0.93422 -0.92930 -0.87394 -0.86467 -0.79151 -0.78357 -0.76969 -0.72595 -0.72296 -0.70319 -0.68539 -0.68261 -0.68061 -0.66117 -0.63050 -0.62221 -0.61215 -0.59013 -0.57972 -0.56132 -0.55181 -0.54038 -0.53157 -0.51892 -0.49968 -0.48554 -0.47504 -0.46885 -0.44521 -0.43924 -0.42696 -0.42190 -0.42129 -0.41225 -0.40821 -0.40329 -0.39078 -0.38648 -0.38121 -0.37904 -0.37853 -0.37520 -0.37438 -0.37234 -0.35952 -0.35551 -0.35162 -0.34944 -0.34349 -0.34227 -0.33986 -0.33178 -0.32536 -0.31833 -0.31741 -0.31311 -0.31048 -0.30522 -0.30310 -0.29900 -0.29243 -0.25056 -0.23933 -0.23125 -0.23078 -0.22790 -0.21246 -0.20362 -0.19852 -0.16262</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="226">-0.12141 -0.07414 -0.04922 -0.04300 -0.03914 -0.01548 0.01639 0.02580 0.07343 0.08091 0.08664 0.08737 0.09547 0.09952 0.10471 0.10863 0.10929 0.11298 0.12430 0.12974 0.13312 0.13582 0.14030 0.14210 0.14450 0.15085 0.15275 0.15392 0.15952 0.16255 0.16573 0.16960 0.17179 0.17226 0.17940 0.18232 0.18657 0.19211 0.19648 0.20230 0.20732 0.20837 0.21266 0.21650 0.22165 0.22767 0.23245 0.24597 0.24933 0.25236 0.25473 0.25737 0.26080 0.26483 0.27237 0.27648 0.28319 0.28431 0.29039 0.29477 0.30173 0.30495 0.30686 0.30831 0.31333 0.31705 0.31995 0.32329 0.32844 0.33491 0.33595 0.34192 0.35004 0.35493 0.35629 0.35787 0.35984 0.36180 0.36422 0.37082 0.37183 0.37345 0.37516 0.37969 0.38494 0.39034 0.39324 0.39586 0.40002 0.40327 0.40579 0.41051 0.41616 0.42179 0.42334 0.42437 0.42629 0.42983 0.43698 0.44293 0.44964 0.46460 0.47886 0.48248 0.49025 0.49599 0.50075 0.50366 0.50858 0.51306 0.51769 0.52856 0.53832 0.54570 0.55813 0.57148 0.57509 0.57994 0.59217 0.61185 0.61604 0.62263 0.63011 0.63685 0.63876 0.64985 0.65391 0.65962 0.66850 0.67543 0.68439 0.69874 0.71372 0.73403 0.74178 0.75907 0.77594 0.78377 0.80591 0.83448 0.84720 0.85153 0.86062 0.86950 0.88729 0.90220 0.92224 0.92394 0.92838 0.94010 0.94091 0.95393 0.96282 0.97495 0.97746 0.98134 0.98956 1.00134 1.01239 1.02358 1.03608 1.03865 1.04030 1.04697 1.06586 1.07023 1.07807 1.08290 1.08508 1.10139 1.10593 1.11981 1.13306 1.14375 1.15889 1.16970 1.18019 1.19765 1.20701 1.22152 1.23805 1.24920 1.25975 1.27228 1.27415 1.28651 1.31592 1.32102 1.34305 1.36765 1.38207 1.46209 1.47080 1.49189 1.50497 1.59813 1.69341 1.76187 22.25003 22.31745 22.44905 22.50137 22.51593 22.53245 22.56935 22.57714 22.57762 22.60055 22.60893 22.62230 22.63051 22.65263 22.65580 22.66410 22.69616 22.71375 22.73400 22.73922 22.75494 22.77898 22.79297 22.81558 31.54233 31.57387 41.55745 41.58894</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="50">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="50">O O N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="50">-0.327343 -0.327504 -0.410297 -0.486047 0.108648 0.093129 0.289301 0.267263 -0.164073 0.286785 0.291226 -0.146774 -0.047328 -0.398569 -0.419109 -0.394616 -0.394642 -0.711929 -0.676461 0.426815 -0.231977 -0.232907 -0.429278 -0.380625 0.442454 -0.364573 -0.389891 -0.807520 0.205777 0.377804 0.243048 0.276146 0.377736 0.291879 0.291711 0.236210 0.216876 0.219606 0.212281 0.222585 0.235011 0.233533 0.233867 0.248616 0.265174 0.231585 0.230136 0.224959 0.226046 0.235253</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O N N C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.327343 -0.327504 -0.032493 -0.108311 0.108648 0.093129 0.289301 0.267263 -0.164073 0.286785 0.291226 -0.146774 0.158450 -0.155521 -0.142963 -0.102737 -0.102932 -0.039236 -0.006583 0.426815 0.001555 0.000960 -0.180661 -0.115451 0.442454 -0.132988 -0.159755 -0.121262</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">7.84310233e-01 1.48145425e+00 -3.97964745e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.53238935e+02 5.47613513e+01 4.02642793e+02 -9.24856333e+00 6.56182746e+00 1.42815011e+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">-0.0006 -0.0005 -0.0004 1.9220 6.6985 7.4117 27.0452 36.4236 42.2527</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="144">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="144">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="144">27.0018 36.3716 42.2451 45.3757 47.1912 66.0241 80.0733 99.4431 103.8511 130.7569 152.3779 155.1793 189.4344 193.8811 205.6630 220.7674 239.2241 246.3068 257.4849 287.6242 316.4744 346.3884 348.8447 380.0016 384.1024 394.5573 412.5898 421.3319 425.2927 429.0198 433.8725 454.9740 472.0171 487.7738 506.1095 513.0440 530.4297 567.5750 609.6513 623.6587 636.1833 663.7311 673.0391 698.8692 711.4795 724.8138 728.2316 758.6763 771.8160 803.8923 813.5174 815.6366 822.7722 835.1533 841.7265 851.4633 862.7306 875.8473 888.5242 922.0674 924.2874 930.3344 931.6141 947.6658 949.5229 964.3449 980.5230 987.4979 995.7689 997.9576 1007.9374 1011.6772 1025.0728 1045.1017 1072.4780 1086.3936 1126.1231 1131.4493 1156.1943 1165.5042 1172.4082 1177.6652 1187.0858 1193.6941 1225.1019 1245.1300 1246.6410 1267.4357 1296.8719 1312.0540 1317.8633 1321.9155 1329.3929 1342.0028 1359.8164 1373.5094 1379.4187 1382.3804 1382.8793 1396.9614 1397.6845 1405.1951 1418.6017 1454.3217 1456.1267 1463.0063 1468.3811 1470.9482 1473.7079 1475.1282 1477.9377 1486.4822 1499.1571 1509.1008 1525.3896 1558.3301 1573.0679 1590.0240 1608.6055 1610.2793 1621.9773 1638.1676 2940.9969 2966.1725 2972.4393 2981.3637 2985.5991 3053.1281 3070.9542 3079.8725 3082.1086 3083.5585 3087.8611 3095.5844 3120.7974 3122.7691 3131.8472 3147.1753 3149.8863 3151.8742 3157.4764 3164.7362 3171.8872 3175.9297</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="144">4.7438 3.3590 3.3820 3.7023 1.1539 3.3849 5.0514 4.5091 3.5630 4.7941 5.6445 5.0100 4.9523 5.9600 1.0452 3.4222 1.3441 4.4638 3.7267 3.7252 3.7496 3.9405 4.2081 6.5532 3.0002 4.8835 3.0717 4.5438 4.9974 3.9139 11.2831 4.4170 7.8973 3.6000 3.2940 3.5569 6.0411 3.3208 6.2047 5.9554 6.8847 4.8939 5.9652 6.7785 3.4024 2.5508 5.0661 4.0339 4.9801 1.7495 3.1836 1.6406 2.6951 1.9737 1.3221 3.0179 4.1575 1.1140 4.4591 1.2319 1.4267 1.7597 2.4590 1.3203 1.5004 1.3570 1.3065 1.4016 1.3853 3.1421 2.7443 1.3542 2.3168 1.5433 2.4021 2.4918 1.2961 2.1873 2.2285 1.1193 2.0747 2.1724 1.3416 1.2400 2.7952 2.2703 2.0730 1.9453 2.1415 1.5056 1.5002 2.0557 3.0725 1.5194 5.3136 6.0634 1.2274 3.0855 4.5860 1.2514 1.2232 8.9305 3.4200 3.2076 3.8556 1.0617 1.0571 1.1483 1.0553 1.7314 1.4541 1.0831 5.9107 3.0009 4.4868 2.9221 4.9039 2.9974 3.6765 3.2573 5.8783 5.0939 1.0850 1.0845 1.0390 1.0350 1.0362 1.0945 1.0836 1.1001 1.1003 1.0997 1.0998 1.1000 1.0886 1.0881 1.0862 1.0960 1.0909 1.0891 1.0932 1.0942 1.0991 1.0964</array>
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      </module>
   </module>
</module>
