<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000163461</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.7980"
                        y3="1.7418"
                        z3="1.2890"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.2731"
                        y3="-1.8563"
                        z3="2.4398"/>
                  <atom elementType="O" id="a3" x3="2.7333" y3="3.0406" z3="0.6625"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.5635"
                        y3="-0.6973"
                        z3="-0.8722"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.2310"
                        y3="-2.2076"
                        z3="-1.0026"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.7814"
                        y3="-0.2823"
                        z3="0.4090"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.0914"
                        y3="1.0626"
                        z3="0.0627"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.5299"
                        y3="-1.4078"
                        z3="0.4336"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.7994"
                        y3="-1.1135"
                        z3="1.2632"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.7669"
                        y3="0.7607"
                        z3="-0.6785"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.0331"
                        y3="-1.0808"
                        z3="-0.8809"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.7110"
                        y3="-1.2193"
                        z3="-1.6540"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.9963"
                        y3="1.9919"
                        z3="-0.7524"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.2535"
                        y3="-1.1131"
                        z3="1.2252"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.3043"
                        y3="3.3052"
                        z3="-1.0536"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.9866"
                        y3="-1.4624"
                        z3="0.4416"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.9647"
                        y3="-0.5113"
                        z3="0.1491"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.1192"
                        y3="-2.7726"
                        z3="0.0220"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.0906"
                        y3="-0.9342"
                        z3="-0.5881"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.8509"
                        y3="0.8257"
                        z3="0.5662"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.2551"
                        y3="-3.0920"
                        z3="-0.6939"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.0717"
                        y3="0.0083"
                        z3="-0.8838"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.8470"
                        y3="1.7473"
                        z3="0.2567"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.9587"
                        y3="1.3378"
                        z3="-0.4694"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.7931"
                        y3="3.9286"
                        z3="0.3089"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.7103"
                        y3="-0.1252"
                        z3="0.9687"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.5573"
                        y3="-2.4874"
                        z3="0.2295"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.5712"
                        y3="-0.5822"
                        z3="2.1943"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.2763"
                        y3="-2.0586"
                        z3="1.5532"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.7498"
                        y3="1.2012"
                        z3="-1.6814"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.9157"
                        y3="1.2083"
                        z3="-0.1597"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.7937"
                        y3="-0.6023"
                        z3="-1.5060"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.4190"
                        y3="-2.0765"
                        z3="-0.6287"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.5376"
                        y3="-2.2715"
                        z3="-1.9125"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.7787"
                        y3="-0.6920"
                        z3="-2.6139"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.9129"
                        y3="2.2063"
                        z3="-0.1890"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.2960"
                        y3="1.5358"
                        z3="-1.7013"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.2937"
                        y3="-0.0787"
                        z3="1.5564"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.6354"
                        y3="1.8774"
                        z3="1.7646"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.9760"
                        y3="3.8157"
                        z3="-0.1427"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.4417"
                        y3="3.1956"
                        z3="-1.7155"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.0056"
                        y3="3.9768"
                        z3="-1.5618"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.6021"
                        y3="-1.7786"
                        z3="2.8568"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.3913"
                        y3="-3.5433"
                        z3="0.2463"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.0207"
                        y3="1.2091"
                        z3="1.1457"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.4228"
                        y3="-4.1037"
                        z3="-1.0487"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.9520"
                        y3="-0.2886"
                        z3="-1.4513"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.7744"
                        y3="1.9960"
                        z3="-0.7485"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.5374"
                        y3="4.9139"
                        z3="0.7119"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.8791"
                        y3="4.0394"
                        z3="-0.7774"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.7397"
                        y3="3.6292"
                        z3="0.7714"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a39" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a43" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
               </bondArray>
               <formula concise="C 20 H 26 N 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">316.2255999999998</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/C20H26N2O3/c1-3-20(24)12-22-9-7-13(20)10-18(22)19(23)15-6-8-21-17-5-4-14(25-2)11-16(15)17/h4-6,8,11,13,18-19,23-24H,3,7,9-10,12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,25,13,24,22,18,11,21,12,9,20,10,6,23,16,17,19,8,14,7,5,4,2,1,3/CRV:4.3,5.3,6.3,8.3,11.3,14.3,15.3,16.3,17.3,21.2/rA:51OOONN2CCCCCCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s4;s6s8;s4s7;s6;s4s11;s7;s2s8;s13;s14;s16;s16;s5s17;s17;s5s18;s19;s3s20;s22s23;s3;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s1;s15;s15;s15;s2;s18;s20;s21;s22;s24;s25;s25;s25;/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-27476.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=000163461.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000163461</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">1 1 2 2 3 3 4 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 19 20 20 21 22 22 23 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">7 39 14 43 23 25 8 10 12 19 21 7 9 11 26 10 13 9 14 27 28 29 30 31 12 32 33 34 35 15 36 37 16 38 40 41 42 17 18 19 20 21 44 22 23 45 46 24 47 24 48 49 50 51</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.4322 0.9725 1.4241 0.9726 1.3602 1.4271 1.487 1.4848 1.4834 1.3465 1.3527 1.5507 1.5443 1.5378 1.0958 1.5475 1.5319 1.5448 1.5306 1.0991 1.096 1.0976 1.0955 1.0927 1.5378 1.0946 1.0972 1.0973 1.0973 1.5147 1.0971 1.0946 1.5079 1.0869 1.0946 1.0928 1.096 1.3953 1.3821 1.4107 1.4052 1.3801 1.0836 1.3922 1.3919 1.0826 1.0851 1.3972 1.0886 1.3895 1.0847 1.0948 1.0953 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="100">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">7 14 23 8 8 10 19 7 7 7 9 9 11 1 1 1 6 6 10 4 4 4 9 9 14 6 6 6 8 8 28 4 4 4 7 7 30 6 6 6 12 12 32 4 4 4 11 11 34 7 7 7 15 15 36 2 2 2 8 8 16 13 13 13 40 40 41 14 14 17 16 16 19 16 16 21 5 5 17 17 17 23 5 5 18 19 19 24 3 3 20 22 22 23 3 3 3 49 49 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">1 2 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">39 43 25 10 12 12 21 9 11 26 11 26 26 6 10 13 10 13 13 9 14 27 14 27 27 8 28 29 28 29 29 7 30 31 30 31 31 12 32 33 32 33 33 11 34 35 34 35 35 15 36 37 36 37 37 8 16 38 16 38 38 40 41 42 41 42 42 17 18 18 19 20 20 21 44 44 17 22 22 23 45 45 18 46 46 24 47 47 20 24 24 23 48 48 49 50 51 50 51 51</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="100">107.9661 108.1564 117.1044 110.9607 108.1896 107.9585 118.2179 107.9013 109.6237 111.5247 106.7721 109.492 111.3538 108.1334 109.1039 106.7925 108.5778 112.4632 111.658 111.2228 112.397 107.8012 111.7702 105.4485 107.8163 109.1506 109.9608 109.4696 112.1761 109.5666 106.4634 111.7953 105.859 110.9438 111.9246 111.0634 104.9382 109.1317 111.4539 109.6313 110.4667 109.6451 106.4727 111.6177 109.8377 109.8569 109.9172 110.0881 105.3355 111.2169 109.8056 111.7277 108.3233 108.2984 107.3288 109.2173 109.4899 103.6668 111.8669 108.0594 114.1562 112.0808 113.21 109.3405 108.3049 106.9783 106.6006 121.8386 117.145 121.0163 117.6907 121.9775 120.3318 117.1177 123.1583 119.7126 121.8439 120.0899 118.0662 120.4004 123.9146 115.6792 124.1135 115.0518 120.834 121.6141 119.7309 118.655 120.2242 120.1969 119.5789 120.0085 116.1227 123.8689 107.1779 111.5292 111.5363 106.9998 107.0037 112.2464</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="156">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="156">39 39 39 43 43 43 25 25 23 23 23 10 10 10 12 12 12 8 8 8 12 12 12 8 8 8 10 10 10 21 21 19 19 9 9 9 11 11 11 26 26 26 7 7 7 11 11 11 26 26 26 7 7 7 9 9 9 26 26 26 1 1 1 6 6 6 13 13 13 1 1 1 6 6 6 10 10 10 4 4 4 14 14 14 27 27 27 4 4 4 9 9 9 27 27 27 6 6 6 32 32 32 33 33 33 7 7 7 36 36 36 37 37 37 2 2 8 8 38 38 14 14 18 18 14 14 17 17 16 16 20 20 16 16 19 19 16 16 44 44 5 5 17 17 17 17 45 45 19 19 47 47 3 3 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="156">1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 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 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="156">7 7 7 14 14 14 23 23 25 25 25 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 19 19 21 21 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="156">6 10 13 8 16 38 20 24 49 50 51 9 14 27 9 14 27 7 30 31 7 30 31 11 34 35 11 34 35 17 22 18 46 1 10 13 1 10 13 1 10 13 8 28 29 8 28 29 8 28 29 12 32 33 12 32 33 12 32 33 4 30 31 4 30 31 4 30 31 15 36 37 15 36 37 15 36 37 6 28 29 6 28 29 6 28 29 2 16 38 2 16 38 2 16 38 4 34 35 4 34 35 4 34 35 40 41 42 40 41 42 40 41 42 17 18 17 18 17 18 19 20 19 20 21 44 21 44 5 22 5 22 23 45 23 45 5 46 5 46 24 47 24 47 3 24 3 24 23 48 23 48 22 48 22 48</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="156">-58.8655 -176.7838 62.3861 170.5183 47.7139 -74.4814 179.9921 0.003 179.9952 63.1923 -63.1934 55.0082 -71.1748 170.1468 -63.2481 170.5689 51.8905 -59.4387 178.4447 65.1374 58.9575 -63.1591 -176.4664 55.9888 -66.187 178.3952 -64.1654 173.6588 58.241 -0.0119 179.9782 -0.0084 -179.7159 -60.5743 57.6803 -178.244 -176.4944 -58.2397 65.836 59.7131 177.9678 -57.9565 -62.06 61.3916 178.0199 55.7124 179.164 -64.2077 176.3831 -60.1653 56.4631 53.705 -68.57 173.8073 -62.929 174.796 57.1733 177.5976 55.3226 -62.3001 119.1815 -122.2503 -5.3278 1.5431 120.1113 -122.9662 -123.0107 -4.4425 112.48 60.5303 -59.3539 -178.3211 178.9911 59.1069 -59.8603 -58.6567 -178.5409 62.4919 5.8273 -116.2993 125.6876 132.3558 10.2291 -107.784 -110.7605 127.1128 9.0997 -178.2411 -56.8677 69.6207 55.8723 177.2458 -56.2659 -59.5715 61.8019 -171.7097 6.7883 128.9184 -115.4853 129.6553 -108.2147 7.3816 -113.3055 8.8245 124.4208 -56.7949 66.075 -175.2425 63.9651 -173.165 -54.4824 -179.9318 -57.0619 61.6207 -117.3701 62.5503 121.4139 -58.6657 -1.6851 178.2352 179.9098 -0.0469 -0.0075 -179.9643 -179.932 -1.1706 -0.011 178.7504 0.0196 -179.9707 179.9771 -0.0132 179.9667 0.8775 0.011 -179.0782 0.0197 179.7111 -178.7864 0.905 -179.9882 0.0113 0.0023 -179.9982 -179.9866 0.0025 -0.8253 179.1638 0.0111 -179.9959 -179.9885 0.0046 179.9757 -0.0168 -0.0134 179.9941</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="156">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">306</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">306</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">51</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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= 20503 NPrTT= 103888 LenC2= 17988 LenP2D= 56089.</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= 302 RedAO= T EigKep= 3.26D-04 NBF= 302</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302</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 15 out of a maximum of 306</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="147">0.00022 0.00299 0.00425 0.00510 0.00564 0.00587 0.00790 0.00873 0.01223 0.01335 0.01560 0.01971 0.02087 0.02110 0.02151 0.02154 0.02159 0.02182 0.02198 0.02205 0.02248 0.02255 0.02327 0.02344 0.02345 0.02372 0.02585 0.02836 0.03421 0.03599 0.03761 0.04196 0.04367 0.04636 0.04739 0.04861 0.04889 0.05023 0.05177 0.05450 0.05571 0.05595 0.05659 0.05790 0.05815 0.06157 0.06555 0.07340 0.07520 0.07560 0.07813 0.08226 0.08382 0.08559 0.08692 0.09163 0.09257 0.09428 0.09502 0.09939 0.09998 0.10715 0.12224 0.12399 0.14238 0.14737 0.15793 0.15882 0.15931 0.15987 0.16000 0.16000 0.16003 0.16007 0.16030 0.16075 0.16083 0.16215 0.16297 0.17326 0.18083 0.18642 0.19659 0.22110 0.22373 0.22462 0.23405 0.23809 0.24424 0.24551 0.24897 0.25035 0.25324 0.25994 0.26340 0.27347 0.27776 0.28012 0.29795 0.30168 0.30913 0.31052 0.31801 0.32255 0.32864 0.33510 0.33784 0.33841 0.33945 0.33986 0.34000 0.34048 0.34100 0.34154 0.34187 0.34208 0.34230 0.34255 0.34282 0.34342 0.34447 0.34513 0.34572 0.34969 0.35178 0.35254 0.35385 0.35473 0.35720 0.36188 0.37662 0.40193 0.40862 0.41812 0.42544 0.45026 0.45639 0.46323 0.46413 0.47020 0.48033 0.50432 0.52846 0.52973 0.53120 0.54021 0.57224</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
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                        <array dataType="xsd:double" dictRef="cc:newval" size="310">2.81841 1.87557 2.80601 1.87226 2.65415 2.76849 2.83404 2.82091 2.82905 2.62573 2.54504 2.95363 2.93443 2.94287 2.09557 2.96018 2.92853 2.96619 2.92831 2.09242 2.08286 2.08743 2.08668 2.08068 2.97529 2.08831 2.09078 2.08726 2.08878 2.91809 2.10122 2.09259 2.88333 2.09217 2.08559 2.08909 2.08864 2.73322 2.64664 2.75209 2.69847 2.69775 2.06853 2.70029 2.64816 2.06601 2.07256 2.63564 2.06782 2.70844 2.06701 2.07847 2.09254 2.09263 1.89291 1.89096 2.05954 1.96016 1.87977 1.88757 2.04259 1.90202 1.92689 1.90710 1.89171 1.91782 1.91821 1.91575 1.83320 1.89788 1.86052 1.96676 1.98452 1.93345 1.95922 1.84717 1.96270 1.91049 1.84446 1.88817 1.92446 1.92045 1.92704 1.93010 1.87398 1.96757 1.86812 1.92389 1.93395 1.89634 1.87169 1.88277 1.94562 1.89296 1.94293 1.93524 1.86430 1.93757 1.89009 1.87761 1.94079 1.93884 1.87635 1.98999 1.89480 1.90537 1.90818 1.90789 1.85260 1.80512 1.92738 1.89809 1.96896 1.91283 1.94553 1.93359 1.94819 1.93268 1.87401 1.89487 1.87817 2.15608 2.06950 2.05758 2.04728 2.16963 2.06621 2.10508 2.08901 2.08909 2.15489 2.04724 2.08105 2.10931 2.12518 2.04865 2.15850 2.02827 2.09640 2.11920 2.04352 2.12045 2.01670 2.15739 2.10909 2.08130 2.09182 2.11004 1.83145 1.94534 1.94614 1.91276 1.91253 1.91386 -1.11869 -3.11286 1.04010 3.06448 0.95350 -1.18651 -3.13064 0.01304 3.13573 1.06683 -1.07841 0.93403 -1.27611 3.00327 -1.14246 2.93058 0.92677 -1.00788 -3.13870 1.11444 1.06404 -1.06678 -3.09684 1.02808 -1.10722 -3.13039 -1.09423 3.05365 1.03048 -0.00978 3.12816 0.01504 -3.13170 -0.92969 1.04689 -3.04761 -3.00548 -1.02889 1.15979 1.16610 -3.14050 -0.95182 -1.11817 0.99080 3.05471 0.97945 3.08843 -1.13085 3.07586 -1.09836 0.96556 0.99693 -1.14126 3.09417 -1.08512 3.05988 1.01212 3.10190 0.96372 -1.08404 2.02700 -2.16292 -0.11086 -0.00546 2.08781 -2.14331 -2.18331 -0.09004 1.96202 0.95781 -1.17387 3.09699 3.08587 0.95418 -1.05814 -1.07765 3.07385 1.06153 0.11634 -1.99102 2.22064 2.32456 0.21719 -1.85433 -1.91410 2.26172 0.19020 -3.08802 -1.00542 1.17342 1.00087 3.08347 -1.02088 -1.08256 1.00004 -3.10431 0.07090 2.17650 -2.01762 2.21074 -1.96685 0.12221 -1.99951 0.10608 2.19515 -0.97778 1.10973 -3.08130 1.14653 -3.04914 -0.95699 -3.11557 -1.02806 1.06409 -2.32558 0.80846 1.94732 -1.20184 -0.21358 2.92045 -3.11854 0.03541 0.03057 -3.09867 3.12196 -0.02297 -0.02676 3.11150 -0.01306 3.13225 3.11693 -0.02094 -3.13900 0.01353 0.01507 -3.11558 0.00344 -3.13280 -3.13481 0.01213 -3.12673 0.01060 0.01137 -3.13449 -3.13885 0.00072 -0.00773 3.13184 0.00452 3.13991 -3.13262 0.00278 3.12859 -0.00674 -0.01080 3.13705</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000031 0.000005 0.008276 0.001552</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">-5.885321e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">1 1 2 2 3 3 4 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 19 20 20 21 22 22 23 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">7 39 14 43 23 25 8 10 12 19 21 7 9 11 26 10 13 9 14 27 28 29 30 31 12 32 33 34 35 15 36 37 16 38 40 41 42 17 18 19 20 21 44 22 23 45 46 24 47 24 48 49 50 51</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.4915 0.9925 1.4848 0.9907 1.4045 1.465 1.4997 1.4927 1.497 1.3895 1.3468 1.563 1.5528 1.5573 1.1089 1.5664 1.5497 1.5697 1.5496 1.1073 1.1022 1.1046 1.1042 1.101 1.5745 1.1051 1.1064 1.1045 1.1053 1.5442 1.1119 1.1074 1.5258 1.1071 1.1036 1.1055 1.1053 1.4464 1.4005 1.4563 1.428 1.4276 1.0946 1.4289 1.4013 1.0933 1.0967 1.3947 1.0942 1.4332 1.0938 1.0999 1.1073 1.1074</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="100">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">7 14 23 8 8 10 19 7 7 7 9 9 11 1 1 1 6 6 10 4 4 4 9 9 14 6 6 6 8 8 28 4 4 4 7 7 30 6 6 6 12 12 32 4 4 4 11 11 34 7 7 7 15 15 36 2 2 2 8 8 16 13 13 13 40 40 41 14 14 17 16 16 19 16 16 21 5 5 17 17 17 23 5 5 18 19 19 24 3 3 20 22 22 23 3 3 3 49 49 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">1 2 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">39 43 25 10 12 12 21 9 11 26 11 26 26 6 10 13 10 13 13 9 14 27 14 27 27 8 28 29 28 29 29 7 30 31 30 31 31 12 32 33 32 33 33 11 34 35 34 35 35 15 36 37 36 37 37 8 16 38 16 38 38 40 41 42 41 42 42 17 18 18 19 20 20 21 44 44 17 22 22 23 45 45 18 46 46 24 47 47 20 24 24 23 48 48 49 50 51 50 51 51</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="100">108.4561 108.3465 118.0008 112.3103 107.7045 108.1497 117.0317 108.9835 110.4005 109.2682 108.3806 109.8861 109.9049 109.765 105.0331 108.7385 106.602 112.6875 113.7047 110.7809 112.2612 105.836 112.4476 109.4611 105.6795 108.1886 110.2709 110.0289 110.4081 110.5852 107.3677 112.7334 107.0319 110.2337 110.8052 108.6567 107.2385 107.8765 111.4755 108.4579 111.3206 110.8799 106.8181 111.0172 108.295 107.5805 111.1972 111.084 107.5081 114.0171 108.5649 109.1677 109.331 109.3161 106.1457 103.4198 110.43 108.7558 112.8177 109.594 111.4724 110.7864 111.6215 110.7365 107.3724 108.5682 107.6112 123.532 118.5759 117.8908 117.2999 124.3118 118.3846 120.6125 119.6912 119.6961 123.4664 117.2964 119.2369 120.8536 121.7649 117.3786 123.6726 116.212 120.1147 121.4213 117.0812 121.497 115.5488 123.6071 120.844 119.2484 119.8558 120.8948 104.9334 111.4595 111.5054 109.594 109.5799 109.6569</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="155">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="155">39 39 39 43 43 43 25 25 23 23 23 10 10 10 12 12 12 8 8 8 12 12 12 8 8 8 10 10 10 21 21 19 19 9 9 9 11 11 11 26 26 26 7 7 7 11 11 11 26 26 26 7 7 7 9 9 9 26 26 26 1 1 1 6 6 6 13 13 13 1 1 1 6 6 6 10 10 10 4 4 4 14 14 14 27 27 27 4 4 4 9 9 9 27 27 27 6 6 6 32 32 32 33 33 33 7 7 7 36 36 36 37 37 37 2 2 8 8 38 38 14 14 18 18 14 14 17 17 16 16 20 20 16 16 19 19 16 16 44 44 5 5 17 17 17 17 45 45 19 19 47 47 3 3 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="155">1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 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 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="155">7 7 7 14 14 14 23 23 25 25 25 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 19 19 21 21 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="155">6 10 13 8 16 38 20 24 49 50 51 9 14 27 9 14 27 7 30 31 7 30 31 11 34 35 11 34 35 17 22 18 46 1 10 13 1 10 13 1 10 13 8 28 29 8 28 29 8 28 29 12 32 33 12 32 33 12 32 33 4 30 31 4 30 31 4 30 31 15 36 37 15 36 37 15 36 37 6 28 29 6 28 29 6 28 29 2 16 38 2 16 38 2 16 38 4 34 35 4 34 35 4 34 35 40 41 42 40 41 42 40 41 42 17 18 17 18 17 18 19 20 19 20 21 44 21 44 5 22 5 22 23 45 23 45 5 46 5 46 24 47 24 47 3 24 3 24 23 48 23 48 22 48 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="155">-64.0465 -178.3062 59.6427 175.6698 54.7175 -67.8992 -179.3569 0.7644 179.655 61.1153 -61.7985 53.5686 -73.0608 172.1266 -65.4071 167.9635 53.1509 -57.7047 -179.7865 63.9026 61.0095 -61.0723 -177.3832 58.9485 -63.3953 -179.3166 -62.653 175.0032 59.0819 -0.5599 179.23 0.8629 -179.4312 -53.2318 60.018 -174.578 -172.1602 -58.9104 66.4936 66.8553 -179.8949 -54.491 -64.0106 56.8284 175.0793 56.1716 177.0107 -64.7384 176.2845 -62.8765 55.3744 57.1577 -65.3508 177.3204 -62.1369 175.3547 58.0258 177.7621 55.2536 -62.0752 116.0679 -124.0026 -6.4285 -0.3844 119.5451 -122.8808 -125.168 -5.2385 112.3356 54.8855 -67.2514 177.4518 176.8137 54.6767 -60.6201 -61.735 176.1281 60.8313 6.5809 -114.1728 127.1447 133.107 12.3532 -106.3292 -109.7562 129.4901 10.8076 -176.9124 -57.5906 67.2507 57.3613 176.6831 -58.4756 -62.0045 57.3173 -177.8414 3.9917 124.6348 -115.6726 126.5953 -112.7616 6.9309 -114.6341 6.009 125.7015 -56.0187 63.585 -176.5433 65.6961 -174.7002 -54.8285 -178.5037 -58.9 60.9717 -133.2184 46.3421 111.6053 -68.8342 -12.2056 167.3549 -178.6815 2.0277 1.7552 -177.5356 178.8786 -1.3149 -1.5359 178.2706 -0.751 179.463 178.5832 -1.2029 -179.8501 0.7835 0.8663 -178.5001 0.1975 -179.4974 -179.6089 0.6961 -179.1471 0.6079 0.652 -179.5929 -179.841 0.0414 -0.4476 179.4348 0.2613 179.9045 -179.4829 0.1603 179.2508 -0.3885 -0.6217</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="155">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.7980"
                                 y3="1.7418"
                                 z3="1.2890">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.2731"
                                 y3="-1.8563"
                                 z3="2.4398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="2.7333" y3="3.0406" z3="0.6625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.5635"
                                 y3="-0.6973"
                                 z3="-0.8722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.2310"
                                 y3="-2.2076"
                                 z3="-1.0026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.7814"
                                 y3="-0.2823"
                                 z3="0.4090">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.0914"
                                 y3="1.0626"
                                 z3="0.0627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.5299"
                                 y3="-1.4078"
                                 z3="0.4336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.7994"
                                 y3="-1.1135"
                                 z3="1.2632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.7669"
                                 y3="0.7607"
                                 z3="-0.6785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.0331"
                                 y3="-1.0808"
                                 z3="-0.8809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.7110"
                                 y3="-1.2193"
                                 z3="-1.6540">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.9963"
                                 y3="1.9919"
                                 z3="-0.7524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.2535"
                                 y3="-1.1131"
                                 z3="1.2252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.3043"
                                 y3="3.3052"
                                 z3="-1.0536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.9866"
                                 y3="-1.4624"
                                 z3="0.4416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.9647"
                                 y3="-0.5113"
                                 z3="0.1491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.1192"
                                 y3="-2.7726"
                                 z3="0.0220">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.0906"
                                 y3="-0.9342"
                                 z3="-0.5881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.8509"
                                 y3="0.8257"
                                 z3="0.5662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.2551"
                                 y3="-3.0920"
                                 z3="-0.6939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.0717"
                                 y3="0.0083"
                                 z3="-0.8838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.8470"
                                 y3="1.7473"
                                 z3="0.2567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.9587"
                                 y3="1.3378"
                                 z3="-0.4694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.7931"
                                 y3="3.9286"
                                 z3="0.3089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.7103"
                                 y3="-0.1252"
                                 z3="0.9687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.5573"
                                 y3="-2.4874"
                                 z3="0.2295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.5712"
                                 y3="-0.5822"
                                 z3="2.1943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.2763"
                                 y3="-2.0586"
                                 z3="1.5532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.7498"
                                 y3="1.2012"
                                 z3="-1.6814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.9157"
                                 y3="1.2083"
                                 z3="-0.1597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.7937"
                                 y3="-0.6023"
                                 z3="-1.5060">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.4190"
                                 y3="-2.0765"
                                 z3="-0.6287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.5376"
                                 y3="-2.2715"
                                 z3="-1.9125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.7787"
                                 y3="-0.6920"
                                 z3="-2.6139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.9129"
                                 y3="2.2063"
                                 z3="-0.1890">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.2960"
                                 y3="1.5358"
                                 z3="-1.7013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.2937"
                                 y3="-0.0787"
                                 z3="1.5564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.6354"
                                 y3="1.8774"
                                 z3="1.7646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.9760"
                                 y3="3.8157"
                                 z3="-0.1427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.4417"
                                 y3="3.1956"
                                 z3="-1.7155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.0056"
                                 y3="3.9768"
                                 z3="-1.5618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.6021"
                                 y3="-1.7786"
                                 z3="2.8568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.3913"
                                 y3="-3.5433"
                                 z3="0.2463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.0207"
                                 y3="1.2091"
                                 z3="1.1457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.4228"
                                 y3="-4.1037"
                                 z3="-1.0487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.9520"
                                 y3="-0.2886"
                                 z3="-1.4513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.7744"
                                 y3="1.9960"
                                 z3="-0.7485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.5374"
                                 y3="4.9139"
                                 z3="0.7119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="3.8791"
                                 y3="4.0394"
                                 z3="-0.7774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.7397"
                                 y3="3.6292"
                                 z3="0.7714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 26 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">316.2255999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H26N2O3/c1-3-20(24)12-22-9-7-13(20)10-18(22)19(23)15-6-8-21-17-5-4-14(25-2)11-16(15)17/h4-6,8,11,13,18-19,23-24H,3,7,9-10,12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,25,13,24,22,18,11,21,12,9,20,10,6,23,16,17,19,8,14,7,5,4,2,1,3/CRV:4.3,5.3,6.3,8.3,11.3,14.3,15.3,16.3,17.3,21.2/rA:51OOONN2CCCCCCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s4;s6s8;s4s7;s6;s4s11;s7;s2s8;s13;s14;s16;s16;s5s17;s17;s5s18;s19;s3s20;s22s23;s3;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s1;s15;s15;s15;s2;s18;s20;s21;s22;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3113738 0.1647749 0.1264238</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="210">-0.07954 -0.02967 -0.01286 0.04479 0.05221 0.05356 0.05829 0.07613 0.08978 0.09118 0.09271 0.09683 0.10253 0.11138 0.11629 0.11846 0.12313 0.12715 0.13348 0.14090 0.14114 0.15233 0.15546 0.15917 0.16270 0.16385 0.16678 0.16989 0.17605 0.17648 0.17762 0.18595 0.18944 0.19299 0.19899 0.20299 0.20594 0.20969 0.21296 0.21365 0.22010 0.22269 0.22445 0.22972 0.23933 0.24418 0.25039 0.25865 0.26385 0.26845 0.27008 0.27570 0.27959 0.28353 0.28628 0.29547 0.29994 0.30314 0.30693 0.31294 0.31646 0.32036 0.32801 0.33175 0.33512 0.34295 0.34823 0.35538 0.35890 0.36399 0.37147 0.37648 0.38347 0.38679 0.39551 0.39790 0.39825 0.40145 0.40813 0.41675 0.42504 0.42920 0.43761 0.44270 0.45225 0.45561 0.46046 0.46200 0.46616 0.46915 0.48003 0.48869 0.49304 0.49796 0.50489 0.51411 0.52554 0.53091 0.53535 0.54725 0.55873 0.57517 0.58018 0.58451 0.59238 0.60086 0.60968 0.61703 0.62596 0.64478 0.65392 0.66140 0.67838 0.68675 0.69758 0.70121 0.70398 0.72251 0.73127 0.75366 0.76211 0.77830 0.78279 0.79786 0.81454 0.81935 0.83857 0.84122 0.85957 0.87104 0.89997 0.90568 0.91203 0.91845 0.92924 0.94088 0.94883 0.95605 0.96110 0.97932 0.98862 0.99337 1.00155 1.01988 1.02212 1.03197 1.04931 1.05905 1.06395 1.06598 1.08755 1.09160 1.10142 1.10940 1.11740 1.13145 1.14581 1.14924 1.15694 1.16090 1.17357 1.19334 1.21074 1.22142 1.23018 1.24032 1.24960 1.26784 1.28931 1.29777 1.32326 1.36058 1.37174 1.38087 1.41781 1.44303 1.46356 1.50180 1.51806 1.54821 1.55014 1.76983 1.80701 1.82576 1.84324 22.32345 22.45462 22.49327 22.52103 22.56002 22.56942 22.58339 22.62166 22.63318 22.65237 22.65621 22.68356 22.69842 22.70381 22.71154 22.72398 22.72699 22.75230 22.79399 22.84297 31.56933 31.60129 41.55547 41.57134 41.59905</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="302">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</array>
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">51  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>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.9608 2.6816 0.0771</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3229</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-129.1493 -140.1029 -151.4310</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">15.0976 4.7108 -2.2401</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.0784 0.1248 -11.2032 15.0976 4.7108 -2.2401</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">14.7482 -7.1671 12.5028 46.3382 93.3380 15.7118 6.1330 3.5048 -6.2838 -26.1254</array>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 y3="-2.159864"
                                 z3="2.426534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a3"
                                 x3="2.644141"
                                 y3="3.073229"
                                 z3="0.439488">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="-1.505563"
                                 y3="-0.636374"
                                 z3="-0.855411">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N"
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                                 y3="-2.358801"
                                 z3="-0.84189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 y3="-1.001594"
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                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="-1.135681"
                                 z3="-1.757086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.299788"
                                 y3="-1.226456"
                                 z3="1.291468">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.385579"
                                 y3="3.511486"
                                 z3="-0.815631">
                              <property dictRef="g:atomicType">
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                                 y3="-1.557277"
                                 z3="0.566214">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="1.981864"
                                 y3="-0.562628"
                                 z3="0.190779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.271349"
                                 y3="-2.895022"
                                 z3="0.251662">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.163154"
                                 y3="-1.025809"
                                 z3="-0.523996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.870689"
                                 y3="0.829656"
                                 z3="0.487948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.464114"
                                 y3="-3.250872"
                                 z3="-0.447374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.153083"
                                 y3="-0.076575"
                                 z3="-0.925073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.864654"
                                 y3="1.731942"
                                 z3="0.085869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a24"
                                 x3="4.018445"
                                 y3="1.280964"
                                 z3="-0.634957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.643084"
                                 y3="4.06484"
                                 z3="0.033116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="-4.78133"
                                 y3="-0.141302"
                                 z3="0.795841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="-1.513942"
                                 y3="-2.504593"
                                 z3="0.088575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
                                 x3="-2.683236"
                                 y3="-0.681781"
                                 z3="2.146422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.400496"
                                 y3="-2.134805"
                                 z3="1.414186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a30"
                                 x3="-1.689621"
                                 y3="1.324595"
                                 z3="-1.586096">
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                              </property>
                           </atom>
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                                 id="a31"
                                 x3="-0.931841"
                                 y3="1.231122"
                                 z3="0.016787">
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                           </atom>
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                                 id="a32"
                                 x3="-4.710702"
                                 y3="-0.448941"
                                 z3="-1.713283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a33"
                                 x3="-4.44674"
                                 y3="-1.99759"
                                 z3="-0.885748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.371287"
                                 y3="-2.186736"
                                 z3="-2.015649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.546367"
                                 y3="-0.546962"
                                 z3="-2.691505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.979375"
                                 y3="2.188045"
                                 z3="-0.133084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.238944"
                                 y3="1.699032"
                                 z3="-1.669305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.295165"
                                 y3="-0.189522"
                                 z3="1.679368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.590158"
                                 y3="1.855275"
                                 z3="1.925156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.119842"
                                 y3="3.929381"
                                 z3="0.170663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.462238"
                                 y3="3.486126"
                                 z3="-1.423013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.092936"
                                 y3="4.201215"
                                 z3="-1.311112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.288975"
                                 y3="-2.130528"
                                 z3="3.008574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.56284"
                                 y3="-3.675255"
                                 z3="0.547344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.019652"
                                 y3="1.233572"
                                 z3="1.042806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.663516"
                                 y3="-4.300103"
                                 z3="-0.696787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.022745"
                                 y3="-0.462101"
                                 z3="-1.465835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.792714"
                                 y3="1.985129"
                                 z3="-0.952894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.258926"
                                 y3="5.02454"
                                 z3="0.408777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="3.743445"
                                 y3="4.11072"
                                 z3="-1.068692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.630627"
                                 y3="3.856483"
                                 z3="0.48876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 26 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">316.2255999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H26N2O3/c1-3-20(24)12-22-9-7-13(20)10-18(22)19(23)15-6-8-21-17-5-4-14(25-2)11-16(15)17/h4-6,8,11,13,18-19,23-24H,3,7,9-10,12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,25,13,24,22,18,11,21,12,9,20,10,6,23,16,17,19,8,14,7,5,4,2,1,3/CRV:4.3,5.3,6.3,8.3,11.3,14.3,15.3,16.3,17.3,21.2/rA:51OOONN2CCCCCCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s4;s6s8;s4s7;s6;s4s11;s7;s2s8;s13;s14;s16;s16;s5s17;s17;s5s18;s19;s3s20;s22s23;s3;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s1;s15;s15;s15;s2;s18;s20;s21;s22;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2936989 0.1633895 0.1220195</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= 295 295 295 295 295 MxSgAt= 51 MxSgA2= 51.</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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= 20503 NPrTT= 103888 LenC2= 17894 LenP2D= 55544.</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= 302 RedAO= T EigKep= 4.15D-04 NBF= 302</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302</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= 295 295 296 296 296 MxSgAt= 51 MxSgA2= 51.</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">-1110.95419538358</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.07963032101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.125434937430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.36003090878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.280400587774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.37064846198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010617553191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.37682571971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006177257730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.37816273752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001337017817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.37835975481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000197017285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.37837038693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010632121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.37830260242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000067784510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.37831502983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012427412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.37831284246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002187373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.37831545661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002614153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.37831551798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000061373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.37831552053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.37831552116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.37831552115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.37831552119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</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">-1111.37831552</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.107794810862e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.268899794717e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.711240133531e+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=      295888 IEndB=      295888 NGot=   939524096 MDV=   939336355</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939336355 LenY=   939244710</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">-7.71456153e-01 1.05501521e+00 3.03401433e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="51">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="51">8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027913384 0.011149105 0.018987703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019521268 -0.029661363 0.021757775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024082385 0.016819164 0.018057994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007408112 -0.000345176 -0.001480282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007592016 -0.034126907 -0.013911233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012616116 -0.009419306 -0.006355526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018180468 -0.006176201 -0.013707317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003649833 -0.007970545 0.006390424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009798542 0.001889599 0.009236234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003976377 -0.004704929 -0.003625888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014478547 -0.001679344 0.000847626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005020145 -0.005410707 -0.007437983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001949824 -0.000927963 -0.004097278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001372292 0.014137474 -0.016038947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003912038 0.016269721 -0.004316570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035287505 -0.004498253 0.011829054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008964107 0.015399125 0.008459073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008995921 0.000215685 0.008259244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001438749 0.001454155 -0.000065220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000807672 0.022259274 0.006160103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033101655 -0.008346528 -0.019526339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023448102 0.022587638 -0.007009627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006840045 -0.010336310 0.001104831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028410294 -0.026882575 -0.023184740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004569227 0.019726691 0.002629271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006647652 0.004180170 0.002006655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005597610 -0.004449788 -0.005744939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003079271 0.002577956 0.003336939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003257424 -0.003634278 0.002216539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003122768 0.002786833 -0.004534733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003387066 0.001204432 0.006385580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006039113 0.002795219 -0.002990682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003967368 -0.004324348 0.003587005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004672605 -0.005124582 0.000756887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004201360 0.005881214 -0.003368054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008228050 -0.001425798 0.004517371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002891756 -0.005460806 -0.005224073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001696106 0.016108219 -0.007304554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012773559 0.003915363 0.010452141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003096255 0.000771221 0.005242727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006281207 -0.001438912 -0.003405727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003377617 0.005684746 -0.004130685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011891007 -0.000721710 0.008823632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005956185 -0.001829255 0.002668139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006697074 -0.000516544 0.003459312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001227064 -0.007600574 -0.002965450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001789783 -0.004778400 -0.002236035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001833967 0.005812845 0.000540122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004770536 0.002802606 0.003385244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004696977 -0.001468941 -0.007480933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008365516 -0.003168414 -0.000954813</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.035287505</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010792505</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">-1111.41251550525</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.41253098601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015480759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.41253005971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000926305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.41253128142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001221708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.41253130656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.41253131847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.41253131902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.41253131899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.41253131904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</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">-1111.41253132</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">1.105922988423e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.188437054133e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.672334245237e+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=      295888 IEndB=      295888 NGot=   939524096 MDV=   939336355</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939336355 LenY=   939244710</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="302">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="302">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="302">-18.794114 -18.759608 -18.754477 -13.988572 -13.985504 -9.967942 -9.953394 -9.952233 -9.950444 -9.932847 -9.925919 -9.922646 -9.922629 -9.921377 -9.914938 -9.912809 -9.908499 -9.906699 -9.903508 -9.902567 -9.901927 -9.896252 -9.893099 -9.880077 -9.880069 -0.969627 -0.927021 -0.921792 -0.856050 -0.847481 -0.770428 -0.739680 -0.721249 -0.699980 -0.688982 -0.683917 -0.675477 -0.656169 -0.634740 -0.617450 -0.577872 -0.574789 -0.557465 -0.555019 -0.546526 -0.524225 -0.518925 -0.483757 -0.473567 -0.470538 -0.458881 -0.447133 -0.443764 -0.429293 -0.422749 -0.416868 -0.414943 -0.402946 -0.398389 -0.389917 -0.387109 -0.379239 -0.371450 -0.368826 -0.363712 -0.362417 -0.355349 -0.347490 -0.344855 -0.338320 -0.335784 -0.323599 -0.320728 -0.318271 -0.314825 -0.311055 -0.304086 -0.299574 -0.290510 -0.287530 -0.281345 -0.273692 -0.269546 -0.264529 -0.261172 -0.255264 -0.225468 -0.215646 -0.212275 -0.195536 -0.186111 -0.161197 -0.079564 -0.037965 -0.018885 0.038740 0.041191 0.042375 0.050490 0.071152 0.081626 0.088564 0.089401 0.094656 0.101683 0.108333 0.112104 0.116512 0.119997 0.122155 0.124158 0.132751 0.136223 0.141922 0.148061 0.150161 0.154818 0.157235 0.159189 0.161487 0.165060 0.166514 0.167076 0.174933 0.180928 0.185702 0.192235 0.193274 0.194579 0.198701 0.201397 0.204994 0.211321 0.214502 0.216757 0.226361 0.229818 0.237363 0.239861 0.249143 0.255258 0.258696 0.263957 0.271482 0.274919 0.276251 0.282714 0.284918 0.290288 0.293936 0.297293 0.306673 0.307432 0.313592 0.314950 0.319285 0.322865 0.329948 0.335800 0.346329 0.353051 0.355780 0.362949 0.368667 0.372459 0.380474 0.383679 0.387225 0.390964 0.392442 0.395687 0.406596 0.414460 0.415359 0.424186 0.428813 0.432062 0.436824 0.437938 0.445232 0.447708 0.458430 0.466982 0.475472 0.475968 0.478442 0.491664 0.493435 0.520368 0.522228 0.525984 0.536795 0.554752 0.556645 0.564490 0.569890 0.580757 0.587405 0.600561 0.610479 0.613032 0.624706 0.641383 0.651265 0.660120 0.668777 0.682900 0.691796 0.698296 0.715141 0.723324 0.740954 0.748607 0.768059 0.780894 0.789251 0.800922 0.808130 0.827892 0.834107 0.851816 0.862326 0.886282 0.893636 0.902128 0.911671 0.921530 0.929734 0.945103 0.949078 0.966358 0.972201 0.980439 0.986043 0.996117 1.007347 1.017725 1.027115 1.039960 1.043239 1.053197 1.059283 1.072187 1.082412 1.091336 1.102201 1.103731 1.119595 1.129437 1.144026 1.147851 1.151947 1.158071 1.190437 1.206098 1.213335 1.221667 1.226793 1.232936 1.258222 1.268150 1.286282 1.319232 1.323147 1.357475 1.365800 1.389084 1.425051 1.437239 1.485097 1.502773 1.526094 1.538163 1.737637 1.783322 1.793723 1.810074 22.316966 22.451803 22.486736 22.511002 22.553938 22.564001 22.571699 22.619461 22.624732 22.640259 22.649145 22.674814 22.679530 22.690751 22.694139 22.703571 22.711288 22.738040 22.765490 22.798380 31.557947 31.596266 41.531448 41.558929 41.578521</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="302">29.116466 29.118124 29.117617 22.045964 22.048081 15.956145 15.958303 15.957828 15.960631 15.953484 15.954941 15.953070 15.957710 15.953587 15.957961 15.954216 15.955542 15.953865 15.953114 15.957657 15.952525 15.957062 15.957494 15.956942 15.956736 2.537575 2.488849 2.468236 1.813116 1.672796 1.626123 1.646467 1.586070 1.445635 1.618145 1.614492 1.629927 1.466900 1.662528 1.617642 1.499746 1.438308 1.667727 1.453078 1.451647 1.472495 1.505201 1.574072 1.397024 1.408782 1.256969 1.111797 1.545474 1.191524 1.342506 1.373105 1.157916 1.335804 1.135268 1.280606 1.390761 1.353557 1.282964 1.265279 1.407693 1.175581 1.230302 1.278662 1.272701 1.396474 1.300245 1.343496 1.256831 1.331938 1.589192 1.403581 1.418508 1.266759 1.291133 1.662520 2.016152 1.844757 1.388075 1.500985 1.525625 1.646413 1.857058 1.966006 1.881681 1.878314 1.659547 1.820086 1.573742 1.590727 1.540599 1.457683 1.877678 1.770074 1.567747 1.372885 1.400242 1.185358 1.302989 1.324887 1.435331 1.256829 1.289915 1.467534 1.270716 1.577012 1.371351 1.179523 1.330384 1.576733 1.516594 1.371449 1.391078 1.361136 1.552999 1.351355 1.476289 1.203910 1.489247 1.355671 1.443869 1.454566 1.648065 1.525508 1.441251 1.409984 1.445982 1.434426 1.451255 1.211101 1.515171 1.560242 1.188520 1.363470 1.468686 1.681372 1.657582 1.824821 1.452499 1.772330 1.108967 1.415594 1.690430 1.246257 1.899422 1.364683 1.734112 1.585377 1.779948 1.621764 1.752411 1.857855 1.831837 1.912466 1.717820 1.747124 1.764100 1.752478 1.892679 2.320604 2.052232 1.748680 1.831712 1.720850 2.032935 1.691647 2.123837 1.873594 2.053577 2.093846 2.160296 2.127552 1.901150 2.099420 2.452033 2.065773 2.124183 2.340985 2.285793 2.176814 1.970082 2.204909 2.099338 1.773891 1.878431 1.916379 2.215560 2.004950 2.206058 2.192988 2.261740 2.399364 2.014269 2.127093 1.947690 1.998329 2.048217 3.281737 2.574619 2.162462 2.058801 2.426474 2.197594 2.066096 2.372633 2.223420 2.368853 2.367002 2.240146 2.378680 2.507390 2.653190 2.648005 2.540422 2.480814 2.480039 2.708667 2.898342 2.572809 2.770275 2.843171 2.852599 2.766473 2.843082 2.898165 2.577578 2.775407 2.822945 2.921692 2.781204 2.862666 2.871639 2.811210 2.923732 2.755514 2.544716 2.810316 2.876222 2.977121 2.808742 2.779922 2.762939 2.834461 2.743320 2.786770 2.784775 2.791299 2.788355 2.895196 2.727393 2.809212 2.899418 2.857246 2.744968 2.703062 3.057828 2.806171 2.847191 3.125343 2.882562 2.901634 3.059714 3.065913 3.170156 3.045701 3.098117 3.718926 3.110369 3.043009 4.762864 4.570542 5.269147 5.107985 57.409227 57.419435 57.408906 57.390338 57.412258 57.405636 57.405181 57.407360 57.405183 57.396030 57.405693 57.392591 57.388811 57.387918 57.396531 57.396795 57.384699 57.402376 57.397755 57.381742 80.068731 80.069428 105.847384 105.841352 105.843952</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.105922988423D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT12924.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Sep  5 01:32:51 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="302">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="302">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   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  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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               <property>
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               <property>
                  <module cmlx:templateRef="l601.mullik">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="51">O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-8.42348138e-01 1.12116854e+00 1.95653859e-02</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">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.1410 2.8497 0.0497</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.5648</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-132.0475 -139.1843 -149.2940</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">13.6001 2.9581 -3.7023</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.1278 0.9909 -9.1187 13.6001 2.9581 -3.7023</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.5879 9.5347 19.8973 48.1500 96.7907 3.7705 4.2593 2.8141 -7.0971 -30.0593</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7159.3610 -3460.6036 -979.9951 389.3663 -95.1772 291.6303 102.3644 66.5601 71.1633 -1714.1828 -1403.2845 -827.5622 5.8475 27.1799 -9.8852</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>
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               <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">147</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H26N2O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.75254"
                        y3="1.68192"
                        z3="1.42175"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.51224"
                        y3="-2.15986"
                        z3="2.42653"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.64414"
                        y3="3.07323"
                        z3="0.43949"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.50556"
                        y3="-0.63637"
                        z3="-0.85541"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.39276"
                        y3="-2.3588"
                        z3="-0.84189"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.80064"
                        y3="-0.28964"
                        z3="0.29989"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.11022"
                        y3="1.09785"
                        z3="0.09685"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.55322"
                        y3="-1.44479"
                        z3="0.40685"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.89008"
                        y3="-1.18204"
                        z3="1.18632"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.7392"
                        y3="0.81685"
                        z3="-0.60679"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.0018"
                        y3="-1.00159"
                        z3="-1.07045"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.5913"
                        y3="-1.13568"
                        z3="-1.75709"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.00689"
                        y3="2.10577"
                        z3="-0.66584"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.29979"
                        y3="-1.22646"
                        z3="1.29147"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.38558"
                        y3="3.51149"
                        z3="-0.81563"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.00121"
                        y3="-1.55728"
                        z3="0.56621"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.98186"
                        y3="-0.56263"
                        z3="0.19078"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.27135"
                        y3="-2.89502"
                        z3="0.25166"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.16315"
                        y3="-1.02581"
                        z3="-0.5240"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.87069"
                        y3="0.82966"
                        z3="0.48795"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.46411"
                        y3="-3.25087"
                        z3="-0.44737"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.15308"
                        y3="-0.07658"
                        z3="-0.92507"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.86465"
                        y3="1.73194"
                        z3="0.08587"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.01844"
                        y3="1.28096"
                        z3="-0.63496"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.64308"
                        y3="4.06484"
                        z3="0.03312"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.78133"
                        y3="-0.1413"
                        z3="0.79584"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.51394"
                        y3="-2.50459"
                        z3="0.08858"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.68324"
                        y3="-0.68178"
                        z3="2.14642"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.4005"
                        y3="-2.13481"
                        z3="1.41419"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.68962"
                        y3="1.3246"
                        z3="-1.5861"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.93184"
                        y3="1.23112"
                        z3="0.01679"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.7107"
                        y3="-0.44894"
                        z3="-1.71328"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.44674"
                        y3="-1.99759"
                        z3="-0.88575"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.37129"
                        y3="-2.18674"
                        z3="-2.01565"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.54637"
                        y3="-0.54696"
                        z3="-2.69151"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.97938"
                        y3="2.18805"
                        z3="-0.13308"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.23894"
                        y3="1.69903"
                        z3="-1.66931"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.29517"
                        y3="-0.18952"
                        z3="1.67937"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.59016"
                        y3="1.85528"
                        z3="1.92516"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.11984"
                        y3="3.92938"
                        z3="0.17066"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.46224"
                        y3="3.48613"
                        z3="-1.42301"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.09294"
                        y3="4.20122"
                        z3="-1.31111"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.28898"
                        y3="-2.13053"
                        z3="3.00857"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.56284"
                        y3="-3.67526"
                        z3="0.54734"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.01965"
                        y3="1.23357"
                        z3="1.04281"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.66352"
                        y3="-4.3001"
                        z3="-0.69679"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.02274"
                        y3="-0.4621"
                        z3="-1.46584"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.79271"
                        y3="1.98513"
                        z3="-0.95289"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.25893"
                        y3="5.02454"
                        z3="0.40878"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.74345"
                        y3="4.11072"
                        z3="-1.06869"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.63063"
                        y3="3.85648"
                        z3="0.48876"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a39" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a43" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
               </bondArray>
               <formula concise="C 20 H 26 N 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">316.2255999999998</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/C20H26N2O3/c1-3-20(24)12-22-9-7-13(20)10-18(22)19(23)15-6-8-21-17-5-4-14(25-2)11-16(15)17/h4-6,8,11,13,18-19,23-24H,3,7,9-10,12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,25,13,24,22,18,11,21,12,9,20,10,6,23,16,17,19,8,14,7,5,4,2,1,3/CRV:4.3,5.3,6.3,8.3,11.3,14.3,15.3,16.3,17.3,21.2/rA:51OOONN2CCCCCCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s4;s6s8;s4s7;s6;s4s11;s7;s2s8;s13;s14;s16;s16;s5s17;s17;s5s18;s19;s3s20;s22s23;s3;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s1;s15;s15;s15;s2;s18;s20;s21;s22;s24;s25;s25;s25;/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-29571.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=000163461-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">000163461</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000446 0.000088 0.060796 0.024205</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">-5.347306e-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">2298.7672796462</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">302</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">704</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">302</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">92</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">92</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">C20H26N2O3</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="-2.678284"
                                 y3="1.455771"
                                 z3="1.471669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.36484"
                                 y3="-2.395164"
                                 z3="2.250187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.697444"
                                 y3="3.025442"
                                 z3="0.657762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.351875"
                                 y3="-0.678363"
                                 z3="-0.936853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.583315"
                                 y3="-2.291833"
                                 z3="-0.970469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.668105"
                                 y3="-0.458879"
                                 z3="0.207363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.006549"
                                 y3="0.953619"
                                 z3="0.106199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.396817"
                                 y3="-1.569849"
                                 z3="0.26828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.74867"
                                 y3="-1.388464"
                                 z3="1.045075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.621071"
                                 y3="0.749714"
                                 z3="-0.595677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.836479"
                                 y3="-1.082207"
                                 z3="-1.209777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.415037"
                                 y3="-1.13984"
                                 z3="-1.884419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.916202"
                                 y3="1.990497"
                                 z3="-0.600203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.15951"
                                 y3="-1.383905"
                                 z3="1.182499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.324791"
                                 y3="3.416138"
                                 z3="-0.647978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.157353"
                                 y3="-1.637581"
                                 z3="0.454792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.119968"
                                 y3="-0.59923"
                                 z3="0.159569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.46125"
                                 y3="-2.945283"
                                 z3="0.055992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.3200"
                                 y3="-0.988221"
                                 z3="-0.568095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.97397"
                                 y3="0.767462"
                                 z3="0.546816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.670154"
                                 y3="-3.228005"
                                 z3="-0.648698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.293221"
                                 y3="0.006734"
                                 z3="-0.891785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.952291"
                                 y3="1.715737"
                                 z3="0.219071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.124633"
                                 y3="1.33873"
                                 z3="-0.514198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.678791"
                                 y3="4.063216"
                                 z3="0.331722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.657867"
                                 y3="-0.365067"
                                 z3="0.698581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.329894"
                                 y3="-2.605022"
                                 z3="-0.118974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.564849"
                                 y3="-0.948877"
                                 z3="2.038965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.240334"
                                 y3="-2.365066"
                                 z3="1.202281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.570919"
                                 y3="1.322469"
                                 z3="-1.538408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.830888"
                                 y3="1.138869"
                                 z3="0.064978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.549683"
                                 y3="-0.503406"
                                 z3="-1.824213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.261193"
                                 y3="-2.097652"
                                 z3="-1.097608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.16836"
                                 y3="-2.166363"
                                 z3="-2.209042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.371895"
                                 y3="-0.489394"
                                 z3="-2.77706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.896731"
                                 y3="2.016135"
                                 z3="-0.076534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.12679"
                                 y3="1.646549"
                                 z3="-1.631508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.182887"
                                 y3="-0.375234"
                                 z3="1.638302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.52567"
                                 y3="1.57713"
                                 z3="1.973949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.080572"
                                 y3="3.773085"
                                 z3="0.367391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.393756"
                                 y3="3.451184"
                                 z3="-1.243008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.041328"
                                 y3="4.121904"
                                 z3="-1.106291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.428342"
                                 y3="-2.387366"
                                 z3="2.843805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.766856"
                                 y3="-3.758565"
                                 z3="0.289582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.107368"
                                 y3="1.1151"
                                 z3="1.115523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.896072"
                                 y3="-4.253762"
                                 z3="-0.964353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.177858"
                                 y3="-0.323096"
                                 z3="-1.444954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.886744"
                                 y3="2.07903"
                                 z3="-0.774134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.268641"
                                 y3="4.987273"
                                 z3="0.764873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="3.791562"
                                 y3="4.184491"
                                 z3="-0.763144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.665113"
                                 y3="3.846336"
                                 z3="0.786031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 26 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">316.2255999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H26N2O3/c1-3-20(24)12-22-9-7-13(20)10-18(22)19(23)15-6-8-21-17-5-4-14(25-2)11-16(15)17/h4-6,8,11,13,18-19,23-24H,3,7,9-10,12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,25,13,24,22,18,11,21,12,9,20,10,6,23,16,17,19,8,14,7,5,4,2,1,3/CRV:4.3,5.3,6.3,8.3,11.3,14.3,15.3,16.3,17.3,21.2/rA:51OOONN2CCCCCCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s4;s6s8;s4s7;s6;s4s11;s7;s2s8;s13;s14;s16;s16;s5s17;s17;s5s18;s19;s3s20;s22s23;s3;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s1;s15;s15;s15;s2;s18;s20;s21;s22;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2936989 0.1633895 0.1220195</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= 20503 NPrTT= 103888 LenC2= 17894 LenP2D= 55544.</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= 302 RedAO= T EigKep= 4.15D-04 NBF= 302</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302</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= 296 296 296 296 296 MxSgAt= 51 MxSgA2= 51.</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">-1111.02058158219</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.12676512827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.106183546081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.39117510205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.264409973784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.40484231050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013667208453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.41203260050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007190289993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.41245953842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000426937923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.41248796164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028423224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.41250090509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012943446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.41248950274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011402348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.41249947136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009968624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.41249351337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005957994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.41250025613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006742764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.41250047638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000220247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.41250047872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.41250047890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.41250047892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.41250047896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1111.41250048</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.105923226666e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.188437532635e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.672334525844e+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=      296392 IEndB=      296392 NGot=   939524096 MDV=   939335851</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939335851 LenY=   939244206</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=    51.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     52 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=1</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= 939523280 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= 760000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 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 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 0 Test12= 1.93D-14 1.00D-09 XBig12= 6.15D+02 1.41D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 153 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 1.75D+02 2.35D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 8.84D-01 7.26D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 3.55D-04 2.06D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 6.23D-08 2.36D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 4.35D-12 2.79D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 2.60D-15 3.43D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.95D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 714 with 156 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 240.32 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">257.982 19.151 290.472 -22.001 8.540 172.497</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">434.257 49.511 571.838 -76.288 34.574 319.196</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">PT10240.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Sep  5 02:15:46 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="92">-18.79410 -18.75960 -18.75448 -13.98857 -13.98551 -9.96794 -9.95339 -9.95223 -9.95044 -9.93284 -9.92592 -9.92264 -9.92261 -9.92137 -9.91494 -9.91281 -9.90850 -9.90670 -9.90351 -9.90257 -9.90193 -9.89625 -9.89310 -9.88008 -9.88007 -0.96962 -0.92701 -0.92179 -0.85605 -0.84748 -0.77043 -0.73968 -0.72125 -0.69998 -0.68898 -0.68391 -0.67547 -0.65617 -0.63474 -0.61745 -0.57787 -0.57479 -0.55746 -0.55502 -0.54653 -0.52423 -0.51892 -0.48375 -0.47357 -0.47054 -0.45888 -0.44713 -0.44376 -0.42929 -0.42275 -0.41687 -0.41494 -0.40294 -0.39839 -0.38992 -0.38711 -0.37924 -0.37144 -0.36882 -0.36371 -0.36241 -0.35535 -0.34749 -0.34485 -0.33832 -0.33579 -0.32360 -0.32073 -0.31827 -0.31482 -0.31106 -0.30408 -0.29958 -0.29051 -0.28753 -0.28134 -0.27369 -0.26954 -0.26453 -0.26117 -0.25526 -0.22546 -0.21565 -0.21227 -0.19553 -0.18611 -0.16120</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="210">-0.07956 -0.03796 -0.01888 0.03874 0.04120 0.04238 0.05050 0.07117 0.08163 0.08857 0.08941 0.09466 0.10169 0.10835 0.11211 0.11652 0.12000 0.12216 0.12416 0.13277 0.13623 0.14193 0.14807 0.15017 0.15482 0.15724 0.15920 0.16149 0.16507 0.16652 0.16708 0.17494 0.18094 0.18571 0.19224 0.19328 0.19459 0.19871 0.20141 0.20500 0.21133 0.21451 0.21676 0.22637 0.22984 0.23737 0.23986 0.24915 0.25528 0.25870 0.26398 0.27148 0.27495 0.27627 0.28273 0.28493 0.29030 0.29395 0.29731 0.30668 0.30745 0.31361 0.31497 0.31929 0.32288 0.32997 0.33582 0.34635 0.35306 0.35580 0.36296 0.36867 0.37247 0.38049 0.38369 0.38723 0.39097 0.39246 0.39570 0.40662 0.41448 0.41537 0.42421 0.42882 0.43208 0.43683 0.43794 0.44524 0.44773 0.45844 0.46699 0.47548 0.47597 0.47845 0.49167 0.49345 0.52039 0.52224 0.52599 0.53681 0.55478 0.55668 0.56451 0.56989 0.58079 0.58743 0.60056 0.61046 0.61309 0.62471 0.64140 0.65128 0.66012 0.66878 0.68291 0.69179 0.69830 0.71516 0.72333 0.74098 0.74861 0.76808 0.78090 0.78925 0.80093 0.80813 0.82788 0.83412 0.85182 0.86233 0.88630 0.89364 0.90213 0.91168 0.92153 0.92972 0.94510 0.94908 0.96636 0.97221 0.98043 0.98605 0.99612 1.00736 1.01773 1.02713 1.03996 1.04325 1.05319 1.05928 1.07220 1.08244 1.09134 1.10220 1.10373 1.11960 1.12945 1.14403 1.14786 1.15197 1.15808 1.19045 1.20611 1.21334 1.22168 1.22680 1.23294 1.25822 1.26816 1.28630 1.31923 1.32317 1.35750 1.36581 1.38911 1.42507 1.43725 1.48511 1.50280 1.52611 1.53817 1.73763 1.78333 1.79375 1.81007 22.31697 22.45181 22.48674 22.51101 22.55394 22.56400 22.57170 22.61946 22.62473 22.64026 22.64915 22.67482 22.67954 22.69075 22.69414 22.70357 22.71129 22.73804 22.76549 22.79838 31.55795 31.59626 41.53146 41.55894 41.57852</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="51">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="51">O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="51">-0.482060 -0.447962 -0.265702 -0.028785 -0.018644 -0.213216 0.411855 -0.026241 -0.503749 -0.588491 -0.481714 -0.477254 -0.486826 -0.379561 -0.691716 0.434009 0.268169 -0.323840 -0.069897 -0.536278 -0.396517 -0.314970 0.292474 -0.361409 -0.537227 0.216380 0.241323 0.259650 0.212475 0.225850 0.254752 0.222656 0.210265 0.233791 0.234888 0.194754 0.216804 0.248923 0.321750 0.230751 0.218130 0.210456 0.346191 0.254265 0.244267 0.233719 0.258589 0.245452 0.246424 0.221830 0.221217</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O O N N C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.160310 -0.101771 -0.265702 -0.028785 -0.018644 0.003164 0.411855 0.215082 -0.031624 -0.107889 -0.048793 -0.008575 -0.075269 -0.130638 -0.032380 0.434009 0.268169 -0.069575 -0.069897 -0.292010 -0.162798 -0.056380 0.292474 -0.115957 0.152244</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">-8.67603695e-01 1.09899139e+00 8.22791131e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.57982212e+02 1.91508596e+01 2.90471991e+02 -2.20014667e+01 8.53984579e+00 1.72496693e+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">-15.7611 -8.3630 -0.0005 -0.0003 0.0001 4.5272 11.4622 19.7307 34.7496</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="147">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
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                        z3="1.679368"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.590158"
                        y3="1.855275"
                        z3="1.925156"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.119842"
                        y3="3.929381"
                        z3="0.170663"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.462238"
                        y3="3.486126"
                        z3="-1.423013"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.092936"
                        y3="4.201215"
                        z3="-1.311112"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.288975"
                        y3="-2.130528"
                        z3="3.008574"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.56284"
                        y3="-3.675255"
                        z3="0.547344"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.019652"
                        y3="1.233572"
                        z3="1.042806"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.663516"
                        y3="-4.300103"
                        z3="-0.696787"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.022745"
                        y3="-0.462101"
                        z3="-1.465835"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.792714"
                        y3="1.985129"
                        z3="-0.952894"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.258926"
                        y3="5.02454"
                        z3="0.408777"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.743445"
                        y3="4.11072"
                        z3="-1.068692"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.630627"
                        y3="3.856483"
                        z3="0.48876"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a39" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a43" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">316.2255999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H26N2O3/c1-3-20(24)12-22-9-7-13(20)10-18(22)19(23)15-6-8-21-17-5-4-14(25-2)11-16(15)17/h4-6,8,11,13,18-19,23-24H,3,7,9-10,12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,25,13,24,22,18,11,21,12,9,20,10,6,23,16,17,19,8,14,7,5,4,2,1,3/CRV:4.3,5.3,6.3,8.3,11.3,14.3,15.3,16.3,17.3,21.2/rA:51OOONN2CCCCCCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s4;s6s8;s4s7;s6;s4s11;s7;s2s8;s13;s14;s16;s16;s5s17;s17;s5s18;s19;s3s20;s22s23;s3;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s1;s15;s15;s15;s2;s18;s20;s21;s22;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
