<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000211533</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="6.85283"
                        y3="-2.11528"
                        z3="0.48207"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.11182"
                        y3="-2.10059"
                        z3="-0.64615"/>
                  <atom elementType="N"
                        id="a3"
                        x3="4.12381"
                        y3="-1.4619"
                        z3="-0.03641"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.71857"
                        y3="0.02248"
                        z3="-0.65635"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.60858"
                        y3="1.35638"
                        z3="-0.53126"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.70746"
                        y3="-1.13001"
                        z3="0.31302"/>
                  <atom elementType="C"
                        id="a7"
                        x3="5.07287"
                        y3="-0.43377"
                        z3="0.50328"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.5067"
                        y3="-2.82532"
                        z3="0.45534"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.1014"
                        y3="-0.47561"
                        z3="-0.94788"/>
                  <atom elementType="C"
                        id="a10"
                        x3="6.49319"
                        y3="-0.79133"
                        z3="0.03695"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.94277"
                        y3="-3.12277"
                        z3="-0.00567"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.36454"
                        y3="-0.91878"
                        z3="-0.49987"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.66838"
                        y3="-0.29836"
                        z3="-0.18711"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.58605"
                        y3="1.87966"
                        z3="-0.26448"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.76414"
                        y3="1.05728"
                        z3="-0.08922"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.82598"
                        y3="-1.1868"
                        z3="0.01093"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.68259"
                        y3="3.35321"
                        z3="-0.14936"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.00269"
                        y3="-2.32773"
                        z3="-0.7928"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.77328"
                        y3="-0.89802"
                        z3="1.00817"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.06881"
                        y3="-2.85073"
                        z3="0.3727"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.11566"
                        y3="-3.14742"
                        z3="-0.61656"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.88538"
                        y3="-1.72206"
                        z3="1.18628"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.29548"
                        y3="3.92306"
                        z3="0.97839"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.16989"
                        y3="4.17715"
                        z3="-1.16285"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.40062"
                        y3="5.3119"
                        z3="1.08242"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.2803"
                        y3="5.56595"
                        z3="-1.05026"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-6.25512"
                        y3="-3.73971"
                        z3="0.5546"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-0.8963"
                        y3="6.13431"
                        z3="0.06889"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.61106"
                        y3="-0.45524"
                        z3="1.18902"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.1226"
                        y3="-2.04598"
                        z3="0.56064"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.04945"
                        y3="-0.36196"
                        z3="1.61221"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.78031"
                        y3="0.55983"
                        z3="0.10192"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.80762"
                        y3="-3.56638"
                        z3="0.00994"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.43776"
                        y3="-2.92372"
                        z3="1.55985"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.03384"
                        y3="-1.22476"
                        z3="-1.77189"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.73818"
                        y3="0.36282"
                        z3="-1.30928"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.58754"
                        y3="-0.74398"
                        z3="-1.06225"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.26197"
                        y3="-0.16194"
                        z3="0.51761"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.34438"
                        y3="-4.04517"
                        z3="0.4484"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.0170"
                        y3="-3.17051"
                        z3="-1.10649"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.71685"
                        y3="1.55352"
                        z3="0.10935"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.25401"
                        y3="-2.58072"
                        z3="-1.54818"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.63856"
                        y3="-0.03359"
                        z3="1.65657"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.24233"
                        y3="-4.02652"
                        z3="-1.24613"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.60995"
                        y3="-1.48715"
                        z3="1.96324"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.67821"
                        y3="3.28638"
                        z3="1.77393"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.31737"
                        y3="3.73273"
                        z3="-2.03071"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.87442"
                        y3="5.7554"
                        z3="1.95693"/>
                  <atom elementType="H"
                        id="a49"
                        x3="0.11683"
                        y3="6.2057"
                        z3="-1.83724"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.80443"
                        y3="-3.87554"
                        z3="-0.38805"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-5.94981"
                        y3="-4.73926"
                        z3="0.89848"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-6.97073"
                        y3="-3.35121"
                        z3="1.29048"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-0.98138"
                        y3="7.21633"
                        z3="0.15332"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a11 a40" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
               </bondArray>
               <formula concise="C23H25N3O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">350.26499999999976</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/C23H25N3O2/c1-18-7-9-19(10-8-18)21-17-22(20-5-3-2-4-6-20)24-26(23(21)27)12-11-25-13-15-28-16-14-25/h2-10,17H,11-16H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,25,26,23,24,21,22,18,19,6,9,7,8,10,11,15,20,16,17,13,14,12,5,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,27.1/rA:53OO1NNN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s3;s4s6;s1s7;s1s8;s2s4;s12;s5;s13s14;s13;s14;s16;s16;;s18s20;s19s20;s17;s17;s23;s24;s20;s25s26;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s18;s19;s21;s22;s23;s24;s25;s26;s27;s27;s27;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-32105.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=000211533.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000211533</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">16 16 14 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">0 0 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 1 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 20 21 22 23 23 24 24 25 25 26 26 27 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">10 11 12 6 7 8 5 9 12 14 9 29 30 10 31 32 11 33 34 35 36 37 38 39 40 13 15 16 15 17 41 18 19 23 24 21 42 22 43 21 22 27 44 45 25 46 26 47 28 48 28 49 50 51 52 53</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.4423 1.4426 1.2174 1.4961 1.4997 1.4991 1.3443 1.4984 1.4435 1.3312 1.5445 1.11 1.1146 1.5371 1.1115 1.1108 1.5373 1.1119 1.111 1.1157 1.1131 1.1043 1.1037 1.1038 1.1044 1.4774 1.3625 1.4726 1.4474 1.4812 1.0924 1.4067 1.4054 1.4043 1.4032 1.3934 1.0932 1.3955 1.0889 1.4054 1.4034 1.4936 1.0887 1.088 1.3967 1.0885 1.3977 1.09 1.3993 1.089 1.3982 1.0892 1.0994 1.1003 1.0975 1.0886</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="98">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">10 6 6 7 5 5 9 4 3 3 3 9 9 29 3 3 3 10 10 31 3 3 3 11 11 33 4 4 4 6 6 35 1 1 1 7 7 37 1 1 1 8 8 39 2 2 4 12 12 15 5 5 15 13 13 14 13 13 18 14 14 23 16 16 21 16 16 22 21 21 22 18 18 20 19 19 20 17 17 25 17 17 26 23 23 28 24 24 28 20 20 20 50 50 51 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">1 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">11 7 8 8 9 12 12 14 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 6 35 36 35 36 36 7 37 38 37 38 38 8 39 40 39 40 40 4 13 13 15 16 16 15 17 17 14 41 41 18 19 19 23 24 24 21 42 42 22 43 43 22 27 27 20 44 44 20 45 45 25 46 46 26 47 47 28 48 48 28 49 49 50 51 52 51 52 52 26 53 53</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="98">112.2977 111.2831 111.5268 110.1104 115.0531 125.1399 119.7887 118.8245 105.9502 113.6666 111.4901 110.6497 108.8843 106.1813 108.4278 112.9544 108.4527 109.7055 109.9877 107.2863 108.433 108.3114 113.0049 109.7704 109.8129 107.4689 110.1288 108.1201 109.9208 110.012 111.0826 107.4946 110.5061 108.9809 102.4366 111.7761 112.2627 110.4585 110.6576 102.4159 108.9536 112.2235 111.7203 110.4559 117.6615 128.048 114.2879 119.6726 117.9599 122.3674 122.0974 117.7183 120.1843 119.9601 121.7571 118.2793 120.7454 120.0858 119.1684 119.6396 120.2797 120.0802 120.3425 119.7649 119.885 120.4215 120.147 119.428 119.2888 119.9182 120.7913 120.4339 119.6568 119.9081 120.3357 119.6259 120.038 119.7462 120.2014 120.0494 119.7628 119.9338 120.3024 120.2229 119.836 119.9409 120.2101 119.7766 120.0132 111.4668 111.0013 112.8835 107.1199 107.0283 107.0345 119.9758 119.989 120.0351</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="139">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="139">11 11 11 10 10 10 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 9 12 5 5 5 12 12 12 5 5 9 9 4 4 3 3 3 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 3 3 3 33 33 33 34 34 34 2 2 4 4 12 12 16 16 12 12 15 15 5 5 17 17 5 5 15 15 13 13 19 19 13 13 18 18 14 14 24 24 14 14 23 23 16 16 42 42 16 16 43 43 22 22 27 27 21 21 27 27 21 21 21 22 22 22 17 17 46 46 17 17 47 47 23 23 48 48 24 24 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="139">1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="139">10 10 10 11 11 11 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 5 9 9 9 9 9 9 12 12 12 12 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 27 27 27 27 27 27 25 25 25 25 26 26 26 26 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="139">7 37 38 8 39 40 9 29 30 9 29 30 10 31 32 10 31 32 11 33 34 11 33 34 14 14 6 35 36 6 35 36 2 13 2 13 15 17 4 35 36 4 35 36 4 35 36 1 37 38 1 37 38 1 37 38 1 39 40 1 39 40 1 39 40 15 16 15 16 14 41 14 41 18 19 18 19 13 41 13 41 23 24 23 24 21 42 21 42 22 43 22 43 25 46 25 46 26 47 26 47 20 44 20 44 20 45 20 45 18 44 18 44 19 45 19 45 50 51 52 50 51 52 28 48 28 48 28 49 28 49 26 53 26 53 25 53 25 53</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="139">58.6549 -64.5404 178.4357 -58.5394 -178.3341 64.6669 99.7614 -21.955 -141.9253 -136.8494 101.4342 -18.5362 -176.6491 61.5417 -57.2426 59.157 -62.6523 178.5634 176.9843 57.9153 -61.0335 -58.9628 -178.0318 63.0195 -179.6337 -1.2022 105.7479 -134.0245 -16.9579 -72.7742 47.4534 164.52 179.8592 0.3959 -1.7781 178.7586 0.7698 -179.2145 -174.277 66.6439 -52.2568 -50.6448 -169.7238 71.3755 65.6933 -53.3858 -172.2865 -57.9783 63.5791 -171.6537 65.8003 -172.6423 -47.8751 -176.4162 -54.8588 69.9084 57.674 171.3935 -63.9161 175.8197 -70.4608 54.2295 -66.2396 47.4799 172.1703 -178.5436 1.5705 0.8528 -179.0331 -1.2611 178.0462 178.6196 -2.073 -38.9508 141.2807 141.1666 -38.6019 0.4614 -178.8699 -179.5547 1.114 -128.7941 51.4562 51.2213 -128.5283 -178.6676 2.3393 1.103 -177.8901 178.8622 -1.8281 -0.9099 178.3998 -179.3107 1.3262 0.4395 -178.9237 179.2785 -1.0796 -0.47 179.1719 -0.5208 179.8785 178.4711 -1.1296 0.133 179.9123 -179.1816 0.5976 -0.2645 179.3352 -179.7999 -0.2002 0.4581 -179.3202 179.9893 0.211 -54.0738 65.2525 -174.5734 126.3979 -114.2758 5.8983 -0.0867 -179.9188 179.2775 -0.5547 0.1479 -179.9471 -179.4926 0.4123 -0.2349 179.9255 179.5971 -0.2425 0.2041 -179.9564 -179.7006 0.1389</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="139">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">303</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">318</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 23871 NPrTT= 121941 LenC2= 18510 LenP2D= 55346.</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= 330 RedAO= T EigKep= 7.14D-04 NBF= 330</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330</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 10 out of a maximum of 303</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="153">0.00238 0.00243 0.00397 0.00462 0.00576 0.00755 0.00825 0.00880 0.01054 0.01188 0.01236 0.01549 0.01573 0.01660 0.01720 0.01743 0.01839 0.01922 0.01969 0.02028 0.02048 0.02062 0.02075 0.02078 0.02084 0.02093 0.02098 0.02105 0.02110 0.02112 0.02117 0.02117 0.02120 0.02128 0.02283 0.03110 0.04146 0.04278 0.04317 0.04449 0.04946 0.05086 0.05306 0.05468 0.05516 0.05792 0.06217 0.06265 0.07168 0.07266 0.08472 0.08704 0.08794 0.08874 0.09036 0.09253 0.10831 0.11619 0.11775 0.12557 0.12628 0.13316 0.14984 0.15199 0.15585 0.15779 0.15993 0.15999 0.16000 0.16000 0.16000 0.16002 0.16004 0.16014 0.16043 0.16072 0.16361 0.18611 0.21333 0.21741 0.21876 0.22012 0.22012 0.22117 0.22798 0.23021 0.23451 0.23761 0.24005 0.24837 0.24953 0.24997 0.25049 0.25089 0.25384 0.26485 0.27574 0.28188 0.29024 0.29833 0.31619 0.32026 0.32045 0.32233 0.32280 0.32405 0.32469 0.32503 0.32513 0.32624 0.32645 0.32895 0.33215 0.33230 0.33284 0.33304 0.33414 0.33671 0.33762 0.33974 0.34391 0.34595 0.34815 0.34908 0.34924 0.34940 0.34965 0.34970 0.35031 0.35115 0.35247 0.35781 0.37219 0.37482 0.38210 0.38615 0.41011 0.41378 0.41632 0.41717 0.44484 0.44839 0.45097 0.45308 0.45598 0.45815 0.46322 0.47407 0.50250 0.50707 0.53120 0.57295 0.86964</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.40569884D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00123635 0.00000072</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000044 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="293">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139</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">0.000088 0.000009 0.005486 0.001236</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">-1.072151e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 1 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 20 21 22 23 23 24 24 25 25 26 26 27 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">10 11 12 6 7 8 5 9 12 14 9 29 30 10 31 32 11 33 34 35 36 37 38 39 40 13 15 16 15 17 41 18 19 23 24 21 42 22 43 21 22 27 44 45 25 46 26 47 28 48 28 49 50 51 52 53</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.4725 1.4737 1.2744 1.4764 1.4845 1.4849 1.371 1.482 1.4331 1.3532 1.5501 1.1172 1.1042 1.5376 1.1195 1.1061 1.5375 1.1059 1.119 1.1006 1.1008 1.1115 1.1027 1.1025 1.1113 1.4779 1.3956 1.4839 1.4358 1.4895 1.0932 1.4256 1.4246 1.4215 1.4226 1.408 1.0919 1.4082 1.0961 1.4194 1.419 1.5175 1.097 1.0966 1.4117 1.0955 1.4088 1.0939 1.4132 1.0956 1.4157 1.0957 1.1059 1.1067 1.1034 1.0955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="98">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">10 6 6 7 5 5 9 4 3 3 3 9 9 29 3 3 3 10 10 31 3 3 3 11 11 33 4 4 4 6 6 35 1 1 1 7 7 37 1 1 1 8 8 39 2 2 4 12 12 15 5 5 15 13 13 14 13 13 18 14 14 23 16 16 21 16 16 22 21 21 22 18 18 20 19 19 20 17 17 25 17 17 26 23 23 28 24 24 28 20 20 20 50 50 51 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">1 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">11 7 8 8 9 12 12 14 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 6 35 36 35 36 36 7 37 38 37 38 38 8 39 40 39 40 40 4 13 13 15 16 16 15 17 17 14 41 41 18 19 19 23 24 24 21 42 42 22 43 43 22 27 27 20 44 44 20 45 45 25 46 46 26 47 47 28 48 48 28 49 49 50 51 52 51 52 52 26 53 53</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="98">109.6173 113.656 114.1397 110.5871 114.7291 127.2796 117.9382 117.1244 110.3743 112.406 109.014 109.1267 107.9513 107.8378 109.95 111.1671 109.6102 109.1476 109.2122 107.7044 109.5905 108.9348 111.7842 109.4019 108.9349 108.1572 111.5684 108.6149 106.5681 108.5857 111.1877 110.2828 111.1478 109.7054 105.4645 109.4818 111.2109 109.7607 111.2157 105.4735 109.6497 111.2518 109.4034 109.7795 118.8006 126.9478 114.2515 117.8348 120.5496 121.6155 121.0637 116.1455 122.7853 122.4043 119.0525 118.4824 122.1125 120.2677 117.6091 121.4364 120.1155 118.4469 120.7299 119.0958 120.1709 121.2548 119.9274 118.7811 117.6356 120.9984 121.359 121.6287 119.073 119.2976 121.1285 119.471 119.3962 120.7491 120.5064 118.7319 120.7463 118.5278 120.7259 120.3126 119.6304 120.056 120.3641 119.6767 119.9584 111.287 111.1477 111.6073 106.9566 107.9285 107.7043 119.3797 120.2732 120.347</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="138">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="138">11 11 11 10 10 10 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 9 12 5 5 5 12 12 12 5 5 9 9 4 4 3 3 3 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 3 3 3 33 33 33 34 34 34 2 2 4 4 12 12 16 16 12 12 15 15 5 5 17 17 5 5 15 15 13 13 19 19 13 13 18 18 14 14 24 24 14 14 23 23 16 16 42 42 16 16 43 43 22 22 27 27 21 21 27 27 21 21 21 22 22 22 17 17 46 46 17 17 47 47 23 23 48 48 24 24 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="138">1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="138">10 10 10 11 11 11 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 5 9 9 9 9 9 9 12 12 12 12 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 27 27 27 27 27 27 25 25 25 25 26 26 26 26 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="138">7 37 38 8 39 40 9 29 30 9 29 30 10 31 32 10 31 32 11 33 34 11 33 34 14 14 6 35 36 6 35 36 2 13 2 13 15 17 4 35 36 4 35 36 4 35 36 1 37 38 1 37 38 1 37 38 1 39 40 1 39 40 1 39 40 15 16 15 16 14 41 14 41 18 19 18 19 13 41 13 41 23 24 23 24 21 42 21 42 22 43 22 43 25 46 25 46 26 47 26 47 20 44 20 44 20 45 20 45 18 44 18 44 19 45 19 45 50 51 52 50 51 52 28 48 28 48 28 49 28 49 26 53 26 53 25 53 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="138">57.8431 -63.3805 178.4748 -58.2391 -178.9632 62.8931 84.3138 -37.7719 -157.2793 -147.5895 90.3248 -29.1826 -172.7978 66.2221 -52.7346 57.3 -63.6801 177.3633 172.9186 53.2576 -66.2073 -57.4368 -177.0977 63.4374 -178.9709 -1.6976 97.2852 -143.0593 -24.2534 -80.2592 39.3964 158.2022 -178.0484 1.8875 -0.8519 179.0841 -0.1831 -179.3541 -176.6167 63.7106 -57.7953 -52.6189 -172.2916 66.2025 64.3284 -55.3444 -176.8502 -57.6684 63.6862 -174.8488 64.5176 -174.1278 -52.6628 -177.9728 -56.6182 64.8468 58.1885 175.4494 -63.0879 177.5627 -65.1763 56.2863 -64.3959 52.865 174.3277 179.7025 -0.4175 -0.2273 179.6528 -1.4472 175.6735 178.6741 -4.2052 -26.7553 154.462 153.1202 -25.6626 1.7418 -175.3947 -179.1434 3.7201 -163.3032 16.2836 17.5415 -162.8718 -177.439 3.228 1.3746 -177.9584 177.8303 -4.399 -1.0062 176.7645 179.9717 1.2759 0.3782 -178.3175 -179.8736 0.175 -0.2746 179.7739 -0.8321 179.4845 178.4937 -1.1897 0.0741 179.312 -177.7216 1.5163 -0.1275 179.5552 -179.1728 0.5099 0.5038 -178.7346 179.5455 0.307 -54.131 64.968 -174.7723 126.8595 -114.0415 6.2183 -0.1591 -179.7822 178.5595 -1.0636 -0.0488 -179.7321 179.9015 0.2183 -0.1701 179.9059 179.4514 -0.4725 0.2734 -179.8027 179.9557</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="138">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="6.852828"
                                 y3="-2.115281"
                                 z3="0.482073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.111821"
                                 y3="-2.100591"
                                 z3="-0.646153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.12381"
                                 y3="-1.461899"
                                 z3="-0.036412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.718569"
                                 y3="0.022477"
                                 z3="-0.656345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.60858"
                                 y3="1.356383"
                                 z3="-0.531258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.707456"
                                 y3="-1.130013"
                                 z3="0.313017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.072871"
                                 y3="-0.433767"
                                 z3="0.50328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.506699"
                                 y3="-2.825319"
                                 z3="0.455341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.101399"
                                 y3="-0.475612"
                                 z3="-0.947882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="6.493186"
                                 y3="-0.791327"
                                 z3="0.036949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.942774"
                                 y3="-3.122768"
                                 z3="-0.005668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.364541"
                                 y3="-0.918776"
                                 z3="-0.499874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.668379"
                                 y3="-0.298362"
                                 z3="-0.187105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.586045"
                                 y3="1.879659"
                                 z3="-0.264477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.764143"
                                 y3="1.057283"
                                 z3="-0.089216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.825975"
                                 y3="-1.186803"
                                 z3="0.01093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.682592"
                                 y3="3.353207"
                                 z3="-0.149362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.00269"
                                 y3="-2.327728"
                                 z3="-0.792804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.773279"
                                 y3="-0.89802"
                                 z3="1.008172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.068808"
                                 y3="-2.850725"
                                 z3="0.372696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.115658"
                                 y3="-3.147416"
                                 z3="-0.616562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.885381"
                                 y3="-1.722057"
                                 z3="1.186277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.295475"
                                 y3="3.92306"
                                 z3="0.978393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.169889"
                                 y3="4.177153"
                                 z3="-1.162847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.400618"
                                 y3="5.311901"
                                 z3="1.082415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.280298"
                                 y3="5.565946"
                                 z3="-1.050264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.255122"
                                 y3="-3.739709"
                                 z3="0.554596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-0.896298"
                                 y3="6.134314"
                                 z3="0.068894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.611055"
                                 y3="-0.455236"
                                 z3="1.189023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.122597"
                                 y3="-2.045977"
                                 z3="0.560639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.049451"
                                 y3="-0.361956"
                                 z3="1.612211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.780315"
                                 y3="0.559832"
                                 z3="0.101919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.807617"
                                 y3="-3.566384"
                                 z3="0.009944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.43776"
                                 y3="-2.923721"
                                 z3="1.559852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.033838"
                                 y3="-1.224757"
                                 z3="-1.771889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.738182"
                                 y3="0.362821"
                                 z3="-1.309275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.587543"
                                 y3="-0.743977"
                                 z3="-1.062251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.261974"
                                 y3="-0.161938"
                                 z3="0.517614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.344382"
                                 y3="-4.045172"
                                 z3="0.448404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.017004"
                                 y3="-3.170508"
                                 z3="-1.106486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.716845"
                                 y3="1.553518"
                                 z3="0.109349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.254007"
                                 y3="-2.580724"
                                 z3="-1.548177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.638561"
                                 y3="-0.033593"
                                 z3="1.656571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.242329"
                                 y3="-4.026523"
                                 z3="-1.246129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.609953"
                                 y3="-1.48715"
                                 z3="1.963237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.678213"
                                 y3="3.286378"
                                 z3="1.773932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.317374"
                                 y3="3.732729"
                                 z3="-2.030713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.874422"
                                 y3="5.755402"
                                 z3="1.956929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.116829"
                                 y3="6.205701"
                                 z3="-1.83724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.804426"
                                 y3="-3.875543"
                                 z3="-0.388045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.949811"
                                 y3="-4.739258"
                                 z3="0.898475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-6.970732"
                                 y3="-3.351209"
                                 z3="1.290484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-0.981383"
                                 y3="7.216335"
                                 z3="0.15332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a11 a40" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                        </bondArray>
                        <formula concise="C23H25N3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">350.26499999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H25N3O2/c1-18-7-9-19(10-8-18)21-17-22(20-5-3-2-4-6-20)24-26(23(21)27)12-11-25-13-15-28-16-14-25/h2-10,17H,11-16H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,25,26,23,24,21,22,18,19,6,9,7,8,10,11,15,20,16,17,13,14,12,5,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,27.1/rA:53OO1NNN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s3;s4s6;s1s7;s1s8;s2s4;s12;s5;s13s14;s13;s14;s16;s16;;s18s20;s19s20;s17;s17;s23;s24;s20;s25s26;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s18;s19;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1606169 0.0990000 0.0640977</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="95">-10.00530 -9.94950 -9.93507 -9.93436 -9.93427 -9.93319 -9.92699 -9.92163 -9.92056 -9.91956 -9.91845 -9.91547 -9.91434 -9.90968 -9.90901 -9.90818 -9.90776 -9.90694 -9.90622 -9.90185 -9.90041 -9.89890 -9.88973 -0.99234 -0.95003 -0.94225 -0.83693 -0.80656 -0.79415 -0.77770 -0.75378 -0.70682 -0.70030 -0.69804 -0.68480 -0.68083 -0.67496 -0.63731 -0.62516 -0.59856 -0.58925 -0.58566 -0.55871 -0.55623 -0.54817 -0.54020 -0.52460 -0.50345 -0.49062 -0.48606 -0.45737 -0.45317 -0.43351 -0.43046 -0.42308 -0.42040 -0.41800 -0.41536 -0.41117 -0.40879 -0.40681 -0.40513 -0.38377 -0.38189 -0.37939 -0.37784 -0.37672 -0.37412 -0.36422 -0.35730 -0.34937 -0.34655 -0.34430 -0.34137 -0.33805 -0.32559 -0.32309 -0.31853 -0.31365 -0.31261 -0.30766 -0.30529 -0.29997 -0.29110 -0.27942 -0.25887 -0.24752 -0.23990 -0.23405 -0.22937 -0.21959 -0.20333 -0.19860 -0.19369 -0.17336</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="230">-0.09262 -0.05501 -0.04065 -0.03632 -0.03332 -0.01122 0.05463 0.06832 0.07908 0.08610 0.08997 0.09322 0.09762 0.09940 0.10093 0.10503 0.10580 0.10982 0.11727 0.12301 0.13054 0.13096 0.13521 0.13715 0.14027 0.14259 0.14826 0.15285 0.15371 0.15536 0.15606 0.15724 0.16091 0.16386 0.16683 0.17633 0.18042 0.18178 0.18240 0.19330 0.19519 0.19755 0.20479 0.20671 0.20776 0.21143 0.21421 0.21578 0.21786 0.22666 0.22722 0.23681 0.24253 0.24727 0.25064 0.25371 0.26104 0.26552 0.26735 0.27816 0.28163 0.28888 0.30137 0.30281 0.30627 0.30951 0.31398 0.31894 0.32293 0.32570 0.32791 0.33061 0.33547 0.33888 0.34702 0.35078 0.35177 0.35575 0.36191 0.36360 0.36444 0.36915 0.37263 0.37639 0.38061 0.38234 0.38445 0.38785 0.39006 0.39658 0.39814 0.40736 0.40798 0.41064 0.41576 0.42208 0.42247 0.42682 0.43023 0.43409 0.44113 0.45160 0.45731 0.45839 0.46183 0.47530 0.48132 0.48649 0.48848 0.49351 0.50479 0.50868 0.51456 0.52345 0.52956 0.53575 0.55498 0.56892 0.57490 0.58591 0.59458 0.60740 0.61539 0.63505 0.64310 0.64753 0.65457 0.65915 0.66919 0.67628 0.68226 0.69445 0.71234 0.72724 0.73139 0.73790 0.75361 0.76447 0.77234 0.77935 0.79848 0.82284 0.83262 0.85727 0.85855 0.87500 0.88191 0.88716 0.90155 0.90791 0.91192 0.91642 0.92526 0.93149 0.94366 0.94888 0.96189 0.96319 0.97549 0.98196 0.99464 1.00061 1.00828 1.02091 1.02617 1.04192 1.04518 1.05119 1.06102 1.07113 1.08685 1.09560 1.09907 1.10809 1.11830 1.13395 1.13683 1.14841 1.16049 1.16244 1.16730 1.18768 1.19119 1.20295 1.21132 1.22653 1.23899 1.24673 1.29045 1.29997 1.30581 1.34265 1.36383 1.41023 1.47357 1.47790 1.48846 1.49461 1.51652 1.53838 1.72188 1.73714 22.27709 22.38837 22.46802 22.48073 22.52932 22.53411 22.55304 22.55502 22.57608 22.58357 22.59626 22.61661 22.62082 22.64940 22.65347 22.65879 22.67687 22.68194 22.70227 22.72696 22.76422 22.79068 22.80872 31.44595 31.53545 31.55720 41.53837 41.58429</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="330">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330</array>
                     <array dataType="xsd:string"
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                                 x3="2.224835"
                                 y3="-1.9274"
                                 z3="0.670578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.273699"
                                 y3="0.06688"
                                 z3="0.986103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.765178"
                                 y3="0.46546"
                                 z3="-0.690908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.943572"
                                 y3="-3.438857"
                                 z3="0.710421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.784893"
                                 y3="-2.322769"
                                 z3="1.847405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.962529"
                                 y3="-1.357753"
                                 z3="-1.690627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.599709"
                                 y3="0.311561"
                                 z3="-1.425265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.384497"
                                 y3="-1.158342"
                                 z3="-1.633768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.259896"
                                 y3="-0.051358"
                                 z3="-0.498766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.465847"
                                 y3="-3.853271"
                                 z3="0.854523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.89729"
                                 y3="-3.441981"
                                 z3="-0.815076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.722052"
                                 y3="1.440914"
                                 z3="0.163083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.147622"
                                 y3="-2.905415"
                                 z3="-1.233992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.866791"
                                 y3="0.092137"
                                 z3="1.400398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.208868"
                                 y3="-4.281556"
                                 z3="-0.994436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.910204"
                                 y3="-1.284579"
                                 z3="1.640454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.578854"
                                 y3="3.327638"
                                 z3="1.087118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.218423"
                                 y3="3.662666"
                                 z3="-0.997661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.671826"
                                 y3="5.793743"
                                 z3="1.332582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.134145"
                                 y3="6.15755"
                                 z3="-0.733662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.899754"
                                 y3="-4.017073"
                                 z3="-0.483259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.231637"
                                 y3="-4.688774"
                                 z3="1.021478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-7.246707"
                                 y3="-3.221988"
                                 z3="1.078548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-0.81971"
                                 y3="7.234665"
                                 z3="0.430043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a11 a40" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                        </bondArray>
                        <formula concise="C23H25N3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">350.26499999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H25N3O2/c1-18-7-9-19(10-8-18)21-17-22(20-5-3-2-4-6-20)24-26(23(21)27)12-11-25-13-15-28-16-14-25/h2-10,17H,11-16H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,25,26,23,24,21,22,18,19,6,9,7,8,10,11,15,20,16,17,13,14,12,5,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,27.1/rA:53OO1NNN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s3;s4s6;s1s7;s1s8;s2s4;s12;s5;s13s14;s13;s14;s16;s16;;s18s20;s19s20;s17;s17;s23;s24;s20;s25s26;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s18;s19;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1631683 0.0960832 0.0622714</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= 305 305 306 306 306 MxSgAt= 53 MxSgA2= 53.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 23871 NPrTT= 121941 LenC2= 18403 LenP2D= 54969.</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= 330 RedAO= T EigKep= 7.16D-04 NBF= 330</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330</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= 304 304 304 305 305 MxSgAt= 53 MxSgA2= 53.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.03155454715</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.80539479985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.226159747304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.30495223007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.499557430218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.42252645013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.117574220061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.49716148691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074635036778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.50958499102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012423504114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.51122660746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001641616439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.51140745652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000180849057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.51147351139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066054877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.51135453093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000118980465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.51136329514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008764208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.51135526382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008031322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.51136569850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010434684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.51136619460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000496106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.51136620710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.51136620830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.51136620843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.51136620840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000037</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">-1204.51136621</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.199496550444e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.609453953035e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.802943563042e+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=      349316 IEndB=      349316 NGot=   939524096 MDV=   939300651</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939300651 LenY=   939191310</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.17092376e+00 6.91152410e-01 2.23682761e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="53">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="53">8 8 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015003918 -0.003386816 0.011636895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009936103 -0.076738214 -0.007310862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003163373 -0.003338491 0.020035983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001859797 -0.005144188 -0.004420924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013128849 0.019621124 -0.004353287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000678416 -0.006186793 -0.010887381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000812789 0.003127704 -0.013210841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001537874 -0.003075541 -0.012273954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009657250 -0.003644178 -0.003884466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003633810 0.008294066 0.005824618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000708768 -0.009380496 0.005982550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000459620 0.065655194 0.001997544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001419135 -0.023598099 -0.002142854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017670052 -0.000425561 0.005001081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011132489 0.025768380 0.004191534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008617641 0.005337556 -0.000637997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003117857 -0.012547561 -0.001215077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007422308 -0.006079537 -0.008507951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001617187 0.006373565 0.003067430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006596359 -0.003151051 0.001264692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000850712 -0.001731865 -0.002479162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002163702 0.002178567 0.002816440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004497691 -0.001821092 0.002321423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005209363 -0.000791034 -0.005279118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005070881 0.004462360 0.008729990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004752323 0.005011354 -0.008032135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009355028 -0.007207603 0.001913047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001194729 0.010786118 0.001461089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002826266 0.002869618 -0.000029616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005452873 0.003445288 -0.003460635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000699118 -0.002745085 0.003221662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001013041 -0.001944458 0.000530806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002276984 0.002503305 0.000930793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001016798 0.002039495 0.003466245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000679263 0.002642350 0.008314123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009238402 -0.001885183 0.005646509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002845282 0.004031553 -0.004476304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003035936 0.006100971 -0.003215543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005373159 -0.004005500 -0.003573305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004294790 -0.002044586 -0.004569620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001753657 -0.000298698 -0.000813929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000466891 0.000711243 0.000339818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001750318 0.003827295 0.002821788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001360593 -0.004147382 -0.002868180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004063385 0.000273752 0.003686063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001455291 -0.003377865 0.003601256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001002200 -0.002509514 -0.002056237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001763631 0.002012846 0.003799582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001392792 0.002769171 -0.003263435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001781954 -0.001439140 -0.003904533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000549512 -0.004553414 0.000710711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001654144 0.002525756 0.003154625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000431230 0.004830311 0.000399052</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.076738214</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010117813</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">-1204.53157260970</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.53160399370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031383997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.53160360382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000389880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.53160413416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000530347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.53160415803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.53160417464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.53160417632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.53160417640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.53160417636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000035</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">-1204.53160418</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.198508104903e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.572362066099e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.784861056374e+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=      349316 IEndB=      349316 NGot=   939524096 MDV=   939300651</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939300651 LenY=   939191310</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="330">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330</array>
                     <array dataType="xsd:string" dictRef="x:label" size="330">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="330">-18.755322 -18.736918 -14.088398 -14.050268 -13.994810 -10.008202 -9.960274 -9.945103 -9.936986 -9.935576 -9.933745 -9.932487 -9.928688 -9.924281 -9.923642 -9.922409 -9.921882 -9.920482 -9.916330 -9.914793 -9.913967 -9.912909 -9.912902 -9.909419 -9.908694 -9.904586 -9.903832 -9.896821 -0.977057 -0.928529 -0.928006 -0.841322 -0.807228 -0.789054 -0.775571 -0.752524 -0.706356 -0.700300 -0.696640 -0.682186 -0.678254 -0.676644 -0.638770 -0.632018 -0.600532 -0.591507 -0.584654 -0.561014 -0.556473 -0.546827 -0.537977 -0.524768 -0.502010 -0.487161 -0.486666 -0.458741 -0.453357 -0.436162 -0.429425 -0.422727 -0.418680 -0.417299 -0.415568 -0.411022 -0.410703 -0.407104 -0.399726 -0.386431 -0.381065 -0.380010 -0.377445 -0.373129 -0.371146 -0.366663 -0.356116 -0.349868 -0.348103 -0.345611 -0.344988 -0.338090 -0.324879 -0.320945 -0.317730 -0.315854 -0.312383 -0.308951 -0.308193 -0.299025 -0.296329 -0.281771 -0.261720 -0.253872 -0.246784 -0.233828 -0.229398 -0.218014 -0.204317 -0.200353 -0.193796 -0.168845 -0.105201 -0.070951 -0.043994 -0.039980 -0.038129 -0.004553 0.050714 0.056353 0.072877 0.079114 0.086639 0.091802 0.095764 0.097588 0.098952 0.099363 0.105073 0.105661 0.118392 0.121226 0.124157 0.126729 0.133794 0.135644 0.135740 0.137389 0.144420 0.149620 0.150623 0.153826 0.156958 0.160852 0.161886 0.165961 0.173078 0.176502 0.177898 0.178682 0.182288 0.189773 0.195274 0.200408 0.200764 0.202448 0.206227 0.210122 0.211796 0.214801 0.217761 0.224577 0.229082 0.235164 0.241748 0.245155 0.246866 0.251711 0.257417 0.263233 0.265569 0.271037 0.277260 0.280684 0.294562 0.298379 0.299637 0.304625 0.307852 0.317262 0.318069 0.323021 0.324402 0.327858 0.333463 0.335186 0.338808 0.344976 0.346328 0.350360 0.353430 0.358709 0.361859 0.363654 0.365906 0.369728 0.375005 0.378625 0.379657 0.382328 0.383577 0.389309 0.394565 0.396756 0.402031 0.407478 0.409914 0.411233 0.420174 0.420456 0.423489 0.426012 0.430855 0.437062 0.446799 0.450561 0.457633 0.467191 0.471686 0.481939 0.488602 0.489545 0.499583 0.503191 0.511105 0.511779 0.528022 0.535046 0.547209 0.554307 0.561227 0.574716 0.583915 0.596162 0.610081 0.617300 0.627336 0.642395 0.645113 0.655673 0.660518 0.669863 0.671998 0.684812 0.699667 0.708013 0.724301 0.726995 0.749009 0.757744 0.770261 0.793105 0.815001 0.824101 0.851046 0.861620 0.868412 0.879697 0.887300 0.891820 0.901416 0.907855 0.914519 0.925406 0.929979 0.937080 0.945324 0.951566 0.959038 0.966420 0.976595 0.992201 0.993754 0.998142 1.010372 1.014143 1.031566 1.040260 1.051880 1.054832 1.064849 1.068319 1.091772 1.093626 1.102257 1.113444 1.121663 1.132036 1.139219 1.147265 1.151250 1.170598 1.182054 1.187267 1.203925 1.211356 1.218513 1.238561 1.245868 1.271866 1.284970 1.300637 1.306578 1.337720 1.358416 1.384307 1.465138 1.476173 1.482297 1.488823 1.526661 1.564233 1.709476 1.744576 22.268751 22.397862 22.463119 22.473747 22.527454 22.538310 22.549940 22.553022 22.570006 22.582093 22.597609 22.607825 22.619829 22.646528 22.648866 22.653419 22.670773 22.681430 22.712291 22.717321 22.751616 22.776760 22.791172 31.449816 31.532633 31.552294 41.525985 41.580462</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="330">29.118369 29.117332 22.045591 22.045673 22.049422 15.955124 15.952851 15.953098 15.958540 15.958489 15.956602 15.951938 15.954092 15.954123 15.957796 15.956460 15.957427 15.957668 15.954433 15.955560 15.956086 15.955602 15.954329 15.954354 15.954691 15.954396 15.953968 15.955981 2.071892 2.391173 2.481866 1.823537 1.738434 1.523580 1.620240 1.708869 1.607473 1.552285 1.502348 1.608591 1.621678 1.673144 1.558885 1.635979 1.731710 1.628111 1.549932 1.539430 1.417398 1.516059 1.589492 1.462093 1.323370 1.250507 1.273139 1.200816 1.205716 1.367368 1.261673 1.324281 1.371832 1.270254 1.343366 1.266285 1.360665 1.279658 1.424187 1.367626 1.515305 1.197662 0.938767 1.251973 1.249150 1.427623 1.709470 1.225986 1.247572 1.644327 1.258172 1.400204 1.230719 1.182293 1.430326 1.347028 1.211672 1.502649 1.401101 1.363420 1.362711 1.335931 2.000348 2.022948 1.419550 1.139413 1.150539 1.268137 2.284559 2.236889 1.801051 1.701619 1.713214 1.617661 1.388706 1.452928 1.628564 1.694995 1.960839 1.849783 1.212930 1.410748 1.471059 1.360448 1.334175 1.167731 1.690318 1.562498 1.349907 1.565649 1.620270 1.650458 1.516930 1.204325 1.214531 1.330795 1.187689 1.347934 1.452305 1.226202 1.486029 1.238677 1.292187 1.391239 1.399066 1.410541 1.508515 1.167471 1.481887 1.423161 1.342842 1.487813 1.381330 1.304223 1.350646 1.187029 1.481472 1.116754 1.083127 1.544397 1.438654 1.513553 1.331602 1.667056 1.337434 1.442728 1.458056 1.281871 1.273414 1.266190 1.376481 1.437905 1.475462 1.497557 1.728234 1.668114 1.683211 1.838471 2.022274 1.659432 1.773104 1.764344 1.434424 1.778525 1.523602 1.721870 1.893804 1.831257 1.692944 1.643518 1.649466 2.070466 1.794010 1.824628 1.550538 1.764525 1.749093 1.880443 1.817784 1.563257 1.974958 2.026458 1.926929 1.847080 2.094562 1.857132 1.993977 2.232269 1.928439 2.136711 2.097622 1.787978 2.172138 2.256771 2.134830 2.173721 1.943080 1.786758 1.832981 1.743911 1.872369 1.871714 1.888736 2.122027 2.384691 2.023737 2.099440 2.163007 2.198713 2.067467 2.483636 2.856580 1.961668 2.155085 2.208373 3.185895 3.328979 2.476473 2.358434 2.228266 2.170878 2.009307 2.311816 2.205807 2.041048 2.497606 2.467826 2.286851 2.299053 2.499067 2.355031 2.464527 2.548048 2.393985 2.652122 2.586570 2.611920 2.733874 2.870907 2.930056 2.918425 2.849413 2.799195 2.843498 2.849138 2.851072 2.820590 2.822065 2.801630 2.916516 2.780106 3.002673 2.938036 2.942121 2.976512 2.981443 2.897374 3.010603 2.859596 2.883642 2.774481 2.704029 2.692959 2.670603 2.765550 2.726659 2.737164 2.607424 2.785239 2.641770 2.737125 2.725822 2.628956 2.914642 2.979749 2.657120 2.889708 2.666857 2.676221 2.839179 2.703999 2.824845 2.772570 3.459352 2.769210 2.790934 3.083680 3.705064 2.914242 3.135449 4.120617 3.484656 5.178225 5.183361 57.412730 57.407924 57.403851 57.410007 57.414926 57.410663 57.406717 57.412069 57.408297 57.407261 57.376250 57.401703 57.399575 57.388052 57.385205 57.390637 57.399482 57.398347 57.396960 57.396044 57.393058 57.380208 57.380435 80.091157 80.070878 80.048848 105.847445 105.842549</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.198508104902D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8201.299S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-19T15:11:14.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="330">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="330">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   N  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|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="330">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="330">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   N  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|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="330">1.13243 0.85935 0.95014 0.90155 1.15044 0.99738 1.25218 0.38816 0.19754 0.41899 1.13250 0.85919 0.96899 0.87137 1.28741 1.03257 1.06037 0.43943 0.23656 0.39884 1.15936 0.83095 0.82692 0.74522 0.89441 0.93673 1.18782 0.05945 0.07513 0.37956 1.15936 0.83083 0.83825 0.73914 1.00044 0.92041 1.09952 0.17757 0.04570 0.39639 1.15993 0.82998 0.90025 0.81208 1.10820 0.86625 0.88065 0.20146 0.01706 0.26397 1.17433 0.81420 0.73445 0.63009 0.80599 0.94759 0.88129 0.03430 0.19724 0.13227 1.17433 0.81419 0.73435 0.60931 0.85219 0.84906 0.93579 0.04984 0.12024 0.19855 1.17433 0.81421 0.73489 0.60922 0.89888 0.85108 0.88463 0.10687 0.11783 0.15943 1.17434 0.81410 0.74118 0.62734 0.75488 0.96515 0.91363 0.07343 0.16423 0.13377 1.17441 0.81415 0.74451 0.61323 0.89718 0.81307 0.87599 0.12840 0.10930 0.14802 1.17441 0.81414 0.74493 0.61043 0.81957 0.80881 0.95711 0.08585 0.11097 0.18703 1.17447 0.81383 0.77923 0.28181 0.88018 0.84413 0.78286 0.08381 0.05059 0.17410 1.17436 0.81374 0.75057 0.50103 0.89673 0.92716 0.76948 -0.07652 -0.16353 0.23230 1.17431 0.81384 0.75957 0.42411 0.86398 0.92711 0.80522 0.05539 -0.06627 0.22522 1.17433 0.81381 0.74719 0.59176 0.93717 0.92650 0.76414 0.15573 0.02246 0.23264 1.17433 0.81385 0.74968 0.47413 0.87368 0.89573 0.83828 -0.05823 -0.11989 0.01556 1.17436 0.81385 0.75404 0.45486 0.89598 0.89280 0.81403 -0.13509 -0.10863 0.09729 1.17440 0.81394 0.75499 0.57586 0.92213 0.87270 0.81102 0.12309 0.09310 0.22221 1.17438 0.81397 0.75138 0.55678 0.88829 0.89594 0.82734 0.09123 0.20273 0.18334 1.17445 0.81403 0.76021 0.39578 0.87857 0.87645 0.80714 -0.09310 -0.09149 0.03643 1.17438 0.81402 0.74935 0.56423 0.89026 0.90111 0.82380 0.04969 0.21493 0.18933 1.17439 0.81403 0.75026 0.55636 0.90147 0.88193 0.82960 0.20295 0.10352 0.21990 1.17437 0.81401 0.75033 0.56027 0.88641 0.92622 0.80229 0.17692 0.07366 0.21280 1.17438 0.81401 0.75266 0.56089 0.89371 0.92277 0.79500 0.18975 0.04503 0.22397 1.17441 0.81411 0.75394 0.53060 0.89208 0.91543 0.79773 0.13380 0.01797 0.21727 1.17441 0.81412 0.75456 0.53102 0.88960 0.92350 0.79156 0.12107 0.03172 0.19941 1.17419 0.81432 0.72337 0.73162 0.88812 0.91601 0.92828 0.17971 0.21612 0.23660 1.17443 0.81415 0.75637 0.53247 0.87380 0.93877 0.78714 0.03685 0.14745 0.17757 0.51127 0.28830 0.51308 0.23403 0.50921 0.29288 0.51514 0.27957 0.51348 0.26636 0.50997 0.29819 0.50712 0.24042 0.51370 0.24995 0.51203 0.29511 0.51578 0.27085 0.51576 0.27073 0.51189 0.29451 0.51541 0.24597 0.50943 0.20239 0.51810 0.25578 0.51565 0.25306 0.51653 0.25309 0.51843 0.26371 0.51292 0.21968 0.51605 0.25644 0.51593 0.25574 0.50757 0.26051 0.50673 0.25752 0.51128 0.26409 0.51561 0.25306</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="53">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="53">O O N 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 H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="53">-0.248156 -0.287235 -0.095546 -0.207615 -0.039843 -0.351749 -0.337850 -0.351374 -0.362022 -0.318272 -0.313253 0.134988 0.174664 0.017521 -0.365736 0.342886 0.346522 -0.363424 -0.385398 0.441539 -0.371117 -0.434414 -0.377290 -0.372171 -0.247348 -0.230975 -0.808342 -0.238988 0.200433 0.252892 0.197910 0.205283 0.220164 0.191833 0.252466 0.236357 0.192865 0.213368 0.213513 0.193606 0.238615 0.288175 0.226114 0.231289 0.230380 0.217857 0.267393 0.227510 0.228339 0.231915 0.235754 0.224636 0.231331</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.32103072e+00 7.76719426e-01 2.58394760e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.3577 1.9742 0.6568</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.9501</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-162.9659 -150.6599 -165.9554</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.4293 -10.1940 0.7266</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.1055 9.2005 -6.0950 9.4293 -10.1940 0.7266</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-330.4431 62.0195 -6.0936 -40.9328 18.2501 0.9123 -4.4993 -7.1082 7.9340 -28.7400</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14921.6664 -7203.5921 -552.3006 974.9850 -201.9168 122.6182 34.9358 234.0102 -24.8426 -3298.1296 -2335.9307 -1505.9379 18.2055 33.1428 23.1774</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1204.5316042</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.086E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.82E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.3088469,6.8403177,-4.5314708,7.0104654,-7.5790055,0.5401817</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C23H25N3O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.3210307 0.7767194 0.2583948</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="7.00524794"
                        y3="-1.96283207"
                        z3="0.23032175">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000004932 -0.000003552 0.000000730</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000018673 -0.000086720 -0.000002465</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000023058 0.000003808 -0.000011397</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000014770 -0.000079325 0.000002951</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000021709 0.000045043 0.000006085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000008393 0.000007396 0.000017432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000006268 -0.000012990 0.000023117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000001132 0.000013961 -0.000011073</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000018885 0.000007247 -0.000004517</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000009132 0.000011362 -0.000016048</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000003898 -0.000017594 -0.000001896</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000026388 0.000129702 -0.000002898</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000048913 -0.000013294 -0.000009813</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000038280 -0.000022929 -0.000012092</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001602 0.000015827 -0.000002292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000026789 -0.000009703 0.000020266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000033185 0.000022784 -0.000006653</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000007235 0.000015015 -0.000003408</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000009473 0.000006929 0.000011138</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000018980 0.000023890 0.000009144</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002335 -0.000015104 -0.000008452</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000018588 -0.000013000 -0.000001828</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000014778 0.000019308 0.000011008</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000003005 -0.000018652 0.000005859</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000005747 -0.000023852 0.000008245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000010188 0.000007734 -0.000002022</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000013806 -0.000010414 0.000002026</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000014470 -0.000000957 -0.000004929</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000002287 -0.000011042 -0.000013782</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000010183 0.000007926 0.000008947</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000004266 0.000003996 -0.000008768</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000006513 0.000005249 -0.000006133</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000003693 -0.000003573 0.000002179</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000001856 -0.000008812 -0.000007586</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000002731 -0.000000596 -0.000004901</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000006932 -0.000004287 0.000008457</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000002883 -0.000002075 -0.000000738</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000004852 0.000005405 -0.000002051</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000002889 -0.000000265 -0.000000932</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000003034 0.000002765 0.000000940</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000010620 -0.000011081 0.000006568</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000002898 0.000000523 -0.000002674</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000012821 0.000005718 -0.000004529</array>
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                  <bond atomRefs2="a3 a6" order="S"/>
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                  <bond atomRefs2="a4 a5" order="S"/>
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                  <bond atomRefs2="a6 a9" order="S"/>
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                  <bond atomRefs2="a8 a34" order="S"/>
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                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
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                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">350.26499999999976</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H25N3O2/c1-18-7-9-19(10-8-18)21-17-22(20-5-3-2-4-6-20)24-26(23(21)27)12-11-25-13-15-28-16-14-25/h2-10,17H,11-16H2,1H3">
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            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000211533</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">153</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C23H25N3O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
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                        z3="-0.66334"/>
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                        y3="-0.52995"
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                        x3="6.49363"
                        y3="-0.84069"
                        z3="-0.57428"/>
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                        y3="-3.06431"
                        z3="0.22214"/>
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                        x3="-0.35488"
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                        z3="-0.49239"/>
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                        y3="-2.90542"
                        z3="-1.23399"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.86679"
                        y3="0.09214"
                        z3="1.4004"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.20887"
                        y3="-4.28156"
                        z3="-0.99444"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.9102"
                        y3="-1.28458"
                        z3="1.64045"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.57885"
                        y3="3.32764"
                        z3="1.08712"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.21842"
                        y3="3.66267"
                        z3="-0.99766"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.67183"
                        y3="5.79374"
                        z3="1.33258"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.13414"
                        y3="6.15755"
                        z3="-0.73366"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.89975"
                        y3="-4.01707"
                        z3="-0.48326"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-6.23164"
                        y3="-4.68877"
                        z3="1.02148"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-7.24671"
                        y3="-3.22199"
                        z3="1.07855"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-0.81971"
                        y3="7.23466"
                        z3="0.43004"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a11 a40" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
               </bondArray>
               <formula concise="C23H25N3O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">350.26499999999976</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/C23H25N3O2/c1-18-7-9-19(10-8-18)21-17-22(20-5-3-2-4-6-20)24-26(23(21)27)12-11-25-13-15-28-16-14-25/h2-10,17H,11-16H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,25,26,23,24,21,22,18,19,6,9,7,8,10,11,15,20,16,17,13,14,12,5,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,27.1/rA:53OO1NNN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s3;s4s6;s1s7;s1s8;s2s4;s12;s5;s13s14;s13;s14;s16;s16;;s18s20;s19s20;s17;s17;s23;s24;s20;s25s26;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s18;s19;s21;s22;s23;s24;s25;s26;s27;s27;s27;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-17768.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=000211533-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000211533</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">16 16 14 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">0 0 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000158 0.000042 0.074216 0.023764</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.320014e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2384.4612791111</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">330</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">772</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">330</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">100</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">100</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C23H25N3O2</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="6.928994"
                                 y3="-1.515339"
                                 z3="0.486513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.100477"
                                 y3="-2.171563"
                                 z3="-0.656829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.072145"
                                 y3="-1.17959"
                                 z3="0.109851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.560103"
                                 y3="0.064622"
                                 z3="-0.630025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.394783"
                                 y3="1.416161"
                                 z3="-0.470285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.663996"
                                 y3="-0.838051"
                                 z3="0.393181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.98567"
                                 y3="-0.009705"
                                 z3="0.13588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.610311"
                                 y3="-2.281047"
                                 z3="0.947797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.953501"
                                 y3="-0.361919"
                                 z3="-0.899661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="6.385976"
                                 y3="-0.426753"
                                 z3="-0.343213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="6.012598"
                                 y3="-2.668903"
                                 z3="0.450876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.442334"
                                 y3="-0.952591"
                                 z3="-0.510842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.797294"
                                 y3="-0.438576"
                                 z3="-0.221134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.855779"
                                 y3="1.857126"
                                 z3="-0.200558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.956783"
                                 y3="0.94191"
                                 z3="-0.092165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.942821"
                                 y3="-1.370802"
                                 z3="-0.077164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.01323"
                                 y3="3.330214"
                                 z3="-0.045973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.970234"
                                 y3="-2.642743"
                                 z3="-0.720367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.076621"
                                 y3="-1.000299"
                                 z3="0.7018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.229667"
                                 y3="-3.107037"
                                 z3="0.158752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.095069"
                                 y3="-3.482053"
                                 z3="-0.607322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.194044"
                                 y3="-1.849665"
                                 z3="0.815589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.163921"
                                 y3="3.892119"
                                 z3="0.571157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.003293"
                                 y3="4.209507"
                                 z3="-0.512057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.297889"
                                 y3="5.290468"
                                 z3="0.710642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.130656"
                                 y3="5.604754"
                                 z3="-0.370283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.426844"
                                 y3="-4.030867"
                                 z3="0.286022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-1.283828"
                                 y3="6.154645"
                                 z3="0.239575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.566886"
                                 y3="-0.047542"
                                 z3="1.176579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.141086"
                                 y3="-1.740181"
                                 z3="0.756349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.0631"
                                 y3="0.41984"
                                 z3="1.166748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.594001"
                                 y3="0.782031"
                                 z3="-0.529892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.937342"
                                 y3="-3.154854"
                                 z3="0.867313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.67509"
                                 y3="-1.988954"
                                 z3="2.026023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.932854"
                                 y3="-1.196889"
                                 z3="-1.616426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.467905"
                                 y3="0.5061"
                                 z3="-1.339705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.332424"
                                 y3="-0.75489"
                                 z3="-1.403775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.104746"
                                 y3="0.40378"
                                 z3="-0.245773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.471709"
                                 y3="-3.429571"
                                 z3="1.103721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.941742"
                                 y3="-3.057948"
                                 z3="-0.587731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.961153"
                                 y3="1.349213"
                                 z3="0.05095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.100274"
                                 y3="-2.96557"
                                 z3="-1.295861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.074072"
                                 y3="-0.054511"
                                 z3="1.255751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.090473"
                                 y3="-4.451593"
                                 z3="-1.120557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.046463"
                                 y3="-1.540127"
                                 z3="1.432193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.954526"
                                 y3="3.245274"
                                 z3="0.96691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.891056"
                                 y3="3.778342"
                                 z3="-0.983781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.190908"
                                 y3="5.703689"
                                 z3="1.192491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.661112"
                                 y3="6.266057"
                                 z3="-0.739559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.808387"
                                 y3="-4.332751"
                                 z3="-0.707109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.158928"
                                 y3="-4.959702"
                                 z3="0.82486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-7.254054"
                                 y3="-3.550568"
                                 z3="0.836053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-1.389164"
                                 y3="7.239804"
                                 z3="0.346774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a11 a40" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                        </bondArray>
                        <formula concise="C23H25N3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">350.26499999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H25N3O2/c1-18-7-9-19(10-8-18)21-17-22(20-5-3-2-4-6-20)24-26(23(21)27)12-11-25-13-15-28-16-14-25/h2-10,17H,11-16H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,25,26,23,24,21,22,18,19,6,9,7,8,10,11,15,20,16,17,13,14,12,5,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2,27.1/rA:53OO1NNN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s3;s4s6;s1s7;s1s8;s2s4;s12;s5;s13s14;s13;s14;s16;s16;;s18s20;s19s20;s17;s17;s23;s24;s20;s25s26;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s18;s19;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1631683 0.0960832 0.0622714</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 23871 NPrTT= 121941 LenC2= 18403 LenP2D= 54969.</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= 330 RedAO= T EigKep= 7.16D-04 NBF= 330</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330</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= 304 304 304 305 305 MxSgAt= 53 MxSgA2= 53.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.05818080695</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.11120599397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053025187027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.01219127275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.099014721222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1202.16513429524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.847056977511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1202.16497940440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000154890845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.80276402129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.362215383111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.36348126038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.439282760903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.56081186201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.802669398373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.73668245969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-8.175870597675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.60908257415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.127599885536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.49938806327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.890305489120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.48451404755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.014874015718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.49956305349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015049005940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.53112783598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031564782491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.53152291010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000395074116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.53156790344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044993340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.53157638704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008483599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.53157727874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000891700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.53157744509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000166358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.53157752905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000083958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.53157754190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.53157754464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.53157754511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.53157754520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.53157754551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000315</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">-1204.53157755</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">25</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.198508265871e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.572362443127e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.784861320600e+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=      349864 IEndB=      349864 NGot=   939524096 MDV=   939300103</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939300103 LenY=   939190762</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     54 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523232 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= 620000000 NMat= 162 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 0 Test12= 2.30D-14 1.00D-09 XBig12= 9.94D+02 1.84D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 159 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 1 Test12= 2.30D-14 1.00D-09 XBig12= 3.90D+02 4.15D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 2 Test12= 2.30D-14 1.00D-09 XBig12= 9.09D-01 8.24D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 3 Test12= 2.30D-14 1.00D-09 XBig12= 4.31D-04 1.57D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">107 vectors produced by pass 4 Test12= 2.30D-14 1.00D-09 XBig12= 7.29D-08 2.19D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 2.30D-14 1.00D-09 XBig12= 8.04D-12 2.07D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.30D-14 1.00D-09 XBig12= 2.61D-15 3.00D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 758 with 162 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 312.00 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">369.565 39.612 403.675 -35.311 14.754 162.773</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">640.893 62.468 766.560 -104.682 54.543 294.625</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">PT9477.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-19T15:50:58.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="100">-18.75531 -18.73692 -14.08840 -14.05027 -13.99480 -10.00820 -9.96027 -9.94509 -9.93698 -9.93557 -9.93374 -9.93248 -9.92868 -9.92428 -9.92364 -9.92241 -9.92188 -9.92048 -9.91633 -9.91479 -9.91396 -9.91291 -9.91290 -9.90941 -9.90870 -9.90459 -9.90384 -9.89683 -0.97705 -0.92852 -0.92800 -0.84132 -0.80723 -0.78906 -0.77557 -0.75252 -0.70635 -0.70030 -0.69664 -0.68218 -0.67825 -0.67664 -0.63877 -0.63202 -0.60053 -0.59151 -0.58465 -0.56101 -0.55647 -0.54682 -0.53797 -0.52477 -0.50201 -0.48716 -0.48667 -0.45874 -0.45336 -0.43616 -0.42942 -0.42273 -0.41868 -0.41730 -0.41556 -0.41102 -0.41070 -0.40710 -0.39972 -0.38643 -0.38106 -0.38001 -0.37745 -0.37313 -0.37114 -0.36666 -0.35611 -0.34987 -0.34810 -0.34561 -0.34499 -0.33809 -0.32488 -0.32094 -0.31773 -0.31585 -0.31238 -0.30895 -0.30819 -0.29903 -0.29633 -0.28177 -0.26172 -0.25387 -0.24678 -0.23383 -0.22940 -0.21801 -0.20432 -0.20035 -0.19380 -0.16884</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="230">-0.10520 -0.07095 -0.04399 -0.03998 -0.03813 -0.00455 0.05072 0.05635 0.07288 0.07911 0.08664 0.09180 0.09576 0.09759 0.09896 0.09937 0.10508 0.10567 0.11840 0.12123 0.12416 0.12673 0.13380 0.13564 0.13574 0.13739 0.14442 0.14962 0.15062 0.15382 0.15696 0.16085 0.16189 0.16596 0.17308 0.17650 0.17790 0.17868 0.18229 0.18977 0.19528 0.20041 0.20076 0.20245 0.20623 0.21012 0.21180 0.21480 0.21776 0.22457 0.22909 0.23516 0.24176 0.24515 0.24687 0.25172 0.25744 0.26325 0.26558 0.27105 0.27728 0.28069 0.29456 0.29838 0.29965 0.30462 0.30785 0.31727 0.31806 0.32302 0.32440 0.32786 0.33347 0.33519 0.33882 0.34498 0.34633 0.35036 0.35345 0.35872 0.36186 0.36365 0.36592 0.36973 0.37501 0.37862 0.37966 0.38234 0.38360 0.38934 0.39457 0.39676 0.40204 0.40749 0.40992 0.41123 0.42020 0.42046 0.42349 0.42602 0.43086 0.43707 0.44680 0.45056 0.45763 0.46720 0.47168 0.48197 0.48862 0.48954 0.49958 0.50320 0.51112 0.51177 0.52802 0.53503 0.54720 0.55431 0.56122 0.57472 0.58393 0.59617 0.61008 0.61730 0.62734 0.64239 0.64512 0.65566 0.66050 0.66986 0.67200 0.68481 0.69969 0.70802 0.72432 0.72700 0.74900 0.75772 0.77026 0.79310 0.81499 0.82411 0.85107 0.86161 0.86841 0.87971 0.88730 0.89182 0.90142 0.90786 0.91453 0.92541 0.92998 0.93708 0.94532 0.95156 0.95906 0.96642 0.97661 0.99222 0.99375 0.99815 1.01038 1.01414 1.03159 1.04026 1.05186 1.05482 1.06484 1.06831 1.09177 1.09363 1.10227 1.11345 1.12167 1.13204 1.13922 1.14727 1.15127 1.17061 1.18206 1.18731 1.20391 1.21137 1.21851 1.23856 1.24587 1.27188 1.28498 1.30064 1.30659 1.33770 1.35842 1.38432 1.46514 1.47617 1.48231 1.48882 1.52664 1.56422 1.70947 1.74458 22.26875 22.39786 22.46312 22.47375 22.52746 22.53831 22.54994 22.55302 22.57000 22.58209 22.59761 22.60783 22.61983 22.64652 22.64886 22.65342 22.67078 22.68143 22.71229 22.71732 22.75162 22.77677 22.79117 31.44982 31.53264 31.55230 41.52599 41.58046</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="53">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="53">O O N 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 H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="53">-0.248155 -0.287207 -0.095471 -0.207516 -0.039893 -0.351651 -0.337908 -0.351422 -0.362252 -0.318267 -0.313264 0.134964 0.174849 0.017534 -0.365850 0.342891 0.346663 -0.363500 -0.385459 0.441553 -0.371174 -0.434359 -0.377322 -0.372213 -0.247333 -0.230994 -0.808364 -0.238983 0.200417 0.252888 0.197891 0.205296 0.220179 0.191833 0.252520 0.236400 0.192859 0.213381 0.213520 0.193600 0.238641 0.288178 0.226112 0.231281 0.230383 0.217872 0.267382 0.227493 0.228335 0.231919 0.235761 0.224639 0.231326</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 N C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.248155 -0.287207 -0.095471 -0.207516 -0.039893 0.101655 0.065279 0.060590 0.126668 0.087973 0.093856 0.134964 0.174849 0.017534 -0.127209 0.342891 0.346663 -0.075322 -0.159347 0.441553 -0.139893 -0.203976 -0.159450 -0.104831 -0.019841 -0.002659 -0.116045 -0.007658</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.36992458e+00 7.04107934e-01 2.06067038e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.69565215e+02 3.96116664e+01 4.03675293e+02 -3.53109323e+01 1.47544865e+01 1.62772603e+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">-22.4677 -11.9492 -5.2693 -0.0007 -0.0003 0.0008 4.5844 9.2018 13.8961</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="153">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="153">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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                  <bond atomRefs2="a4 a5" order="S"/>
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                  <bond atomRefs2="a6 a9" order="S"/>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
