<?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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000248417</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="4.72269"
                        y3="1.83847"
                        z3="-0.28509"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.1953"
                        y3="0.13982"
                        z3="0.96251"/>
                  <atom elementType="N"
                        id="a3"
                        x3="4.54239"
                        y3="0.69245"
                        z3="0.0949"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.92857"
                        y3="0.35187"
                        z3="-0.39835"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.21832"
                        y3="-0.93066"
                        z3="0.13004"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.19816"
                        y3="-0.95527"
                        z3="-0.46237"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.01578"
                        y3="0.28261"
                        z3="0.02699"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.3874"
                        y3="0.44414"
                        z3="0.16283"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.14239"
                        y3="-0.84874"
                        z3="-0.28531"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.10679"
                        y3="1.62503"
                        z3="-0.09601"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.35871"
                        y3="1.54124"
                        z3="-0.55796"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.00552"
                        y3="-2.19507"
                        z3="-0.25422"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.42107"
                        y3="-0.06864"
                        z3="-0.58244"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.12487"
                        y3="-2.14651"
                        z3="-0.16754"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.45363"
                        y3="-2.11871"
                        z3="0.2429"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.11369"
                        y3="1.6579"
                        z3="-0.47976"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.54945"
                        y3="-1.60336"
                        z3="-0.42929"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.62469"
                        y3="-0.81033"
                        z3="0.12864"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.12049"
                        y3="0.3861"
                        z3="1.55258"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.37473"
                        y3="0.59962"
                        z3="1.69209"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.6061"
                        y3="1.70987"
                        z3="-0.12581"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.32709"
                        y3="0.40547"
                        z3="-0.48981"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.00476"
                        y3="0.26004"
                        z3="-1.51004"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.15785"
                        y3="-0.87618"
                        z3="1.24505"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.09155"
                        y3="-0.88822"
                        z3="-1.5765"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.10647"
                        y3="-0.88183"
                        z3="-1.40401"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.13702"
                        y3="1.84054"
                        z3="0.9904"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.58521"
                        y3="2.49517"
                        z3="-0.58602"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.40775"
                        y3="1.53236"
                        z3="-1.6626"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.90818"
                        y3="2.45061"
                        z3="-0.24639"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.51059"
                        y3="-3.08798"
                        z3="0.17117"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.9920"
                        y3="-2.33608"
                        z3="-1.35168"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.44389"
                        y3="0.22244"
                        z3="-1.6627"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.89662"
                        y3="-3.01267"
                        z3="-0.80763"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.01798"
                        y3="-2.49151"
                        z3="0.87517"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.00998"
                        y3="-3.01556"
                        z3="-0.08777"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.4805"
                        y3="-2.13898"
                        z3="1.34858"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.99888"
                        y3="1.61717"
                        z3="-1.57924"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.63056"
                        y3="2.59905"
                        z3="-0.1581"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.22922"
                        y3="-1.86599"
                        z3="0.40599"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.98951"
                        y3="-2.04776"
                        z3="-1.3368"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.71383"
                        y3="-0.77953"
                        z3="1.23097"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.13084"
                        y3="-1.7395"
                        z3="-0.19169"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.54209"
                        y3="1.34656"
                        z3="1.87054"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.13174"
                        y3="0.29977"
                        z3="2.0240"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.74654"
                        y3="-0.40594"
                        z3="1.9822"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.90122"
                        y3="1.53872"
                        z3="1.99581"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.39251"
                        y3="0.59968"
                        z3="2.09878"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.82976"
                        y3="-0.21839"
                        z3="2.17558"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.08163"
                        y3="2.56027"
                        z3="-0.64982"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.72688"
                        y3="1.9136"
                        z3="0.95593"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-6.37808"
                        y3="0.44787"
                        z3="-0.14861"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-5.36826"
                        y3="0.29477"
                        z3="-1.59045"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a21 a50" order="S"/>
                  <bond atomRefs2="a22 a53" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
               </bondArray>
               <formula concise="C19H31NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">274.2087999999998</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/C19H31NO2/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20(21)22)19(15,2)12-10-16(14)18/h13-17H,3-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,22,21,18,15,12,14,17,10,16,11,9,5,6,4,13,8,7,3,1,2/E:(21,22)/CRV:21.1,22.1/rA:53O1O1NCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s5;s6;s4;s8;s4;s7s10;s5;s3s7;s6;s9s12;s8;s13s14;s9;s7;s8;s16;s18s21;s4;s5;s6;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;/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-28749.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=000248417.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000248417</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">16 16 14 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 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">0 0 2 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 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">3 3 13 5 8 10 23 6 12 24 7 14 25 11 13 19 9 16 20 15 18 26 11 27 28 29 30 15 31 32 17 33 17 34 35 36 37 21 38 39 40 41 22 42 43 44 45 46 47 48 49 22 50 51 52 53</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.2208 1.2184 1.5151 1.5584 1.5658 1.5452 1.1181 1.5356 1.5382 1.118 1.5622 1.5378 1.1212 1.5356 1.5715 1.5327 1.5628 1.5536 1.5372 1.5382 1.5395 1.1198 1.5389 1.108 1.1073 1.1058 1.1072 1.533 1.106 1.1066 1.5477 1.119 1.5469 1.1009 1.1035 1.106 1.1062 1.5347 1.1062 1.1057 1.1085 1.1021 1.5343 1.1064 1.1055 1.0961 1.0988 1.0972 1.0947 1.096 1.0954 1.5342 1.1063 1.1074 1.1058 1.107</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="117">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 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="117">1 1 2 5 5 5 8 8 10 4 4 4 6 6 12 5 5 5 7 7 14 6 6 6 11 11 13 4 4 4 9 9 16 8 8 8 15 15 18 4 4 4 11 11 27 7 7 7 10 10 29 5 5 5 15 15 31 3 3 3 7 7 17 6 6 6 17 17 34 9 9 9 12 12 36 8 8 8 21 21 38 13 13 13 14 14 40 9 9 9 22 22 42 7 7 7 44 44 45 8 8 8 47 47 48 16 16 16 22 22 50 18 18 18 21 21 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="117">3 3 3 4 4 4 4 4 4 5 5 5 5 5 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="117">2 13 13 8 10 23 10 23 23 6 12 24 12 24 24 7 14 25 14 25 25 11 13 19 13 19 19 9 16 20 16 20 20 15 18 26 18 26 26 11 27 28 27 28 28 10 29 30 29 30 30 15 31 32 31 32 32 7 17 33 17 33 33 17 34 35 34 35 35 12 36 37 36 37 37 21 38 39 38 39 39 14 40 41 40 41 41 22 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 22 50 51 50 51 51 21 52 53 52 53 53</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="117">124.6332 116.2148 119.152 110.586 111.6765 107.4937 112.1368 107.3201 107.3648 107.6256 111.0113 108.8276 111.2551 109.6127 108.4747 110.4414 119.6261 107.1389 103.7904 108.2802 107.1055 107.8304 99.7552 113.6457 114.7152 110.6743 109.8775 107.3724 109.473 110.7836 107.5702 111.8962 109.6522 111.6056 111.5559 107.1831 111.0629 107.7157 107.473 113.7577 109.7305 109.3357 109.3243 108.7477 105.6213 109.7412 110.7919 110.7096 110.0328 110.0849 105.4084 111.1907 109.788 110.2582 109.7685 109.8469 105.85 112.0971 113.1108 106.6081 104.9181 109.54 110.5965 104.5089 111.904 111.4064 111.6412 111.03 106.4593 110.6554 109.9727 110.333 109.7453 110.2538 105.7686 112.6856 109.5003 109.9008 109.3541 109.2065 105.9702 106.7705 111.1235 110.5778 110.7351 111.435 106.2646 110.6208 110.2541 109.9962 110.0395 109.8538 105.9746 111.9752 111.1168 112.333 106.8889 107.4279 106.7827 111.4903 111.1921 111.5716 107.378 107.6363 107.3531 111.9305 109.5597 109.7304 109.8263 109.6899 105.926 111.2817 109.9455 109.79 109.9279 109.7799 105.978</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="117">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="204">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 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="204">1 1 1 2 2 2 8 8 8 10 10 10 23 23 23 5 5 5 10 10 10 23 23 23 5 5 5 8 8 8 23 23 23 4 4 4 12 12 12 24 24 24 4 4 4 6 6 6 24 24 24 5 5 5 14 14 14 25 25 25 5 5 5 7 7 7 25 25 25 6 6 6 13 13 13 19 19 19 6 6 6 11 11 11 19 19 19 6 6 6 11 11 11 13 13 13 4 4 4 16 16 16 20 20 20 4 4 4 9 9 9 20 20 20 4 4 4 9 9 9 16 16 16 8 8 8 18 18 18 26 26 26 8 8 8 15 15 15 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 31 31 31 32 32 32 3 3 3 7 7 7 33 33 33 6 6 6 34 34 34 35 35 35 8 8 8 38 38 38 39 39 39 9 9 9 42 42 42 43 43 43 16 16 16 50 50 50 51 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="204">3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="204">13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="204">7 17 33 7 17 33 6 12 24 6 12 24 6 12 24 9 16 20 9 16 20 9 16 20 11 27 28 11 27 28 11 27 28 7 14 25 7 14 25 7 14 25 15 31 32 15 31 32 15 31 32 11 13 19 11 13 19 11 13 19 17 34 35 17 34 35 17 34 35 10 29 30 10 29 30 10 29 30 3 17 33 3 17 33 3 17 33 44 45 46 44 45 46 44 45 46 15 18 26 15 18 26 15 18 26 21 38 39 21 38 39 21 38 39 47 48 49 47 48 49 47 48 49 12 36 37 12 36 37 12 36 37 22 42 43 22 42 43 22 42 43 7 29 30 7 29 30 7 29 30 9 36 37 9 36 37 9 36 37 14 40 41 14 40 41 14 40 41 13 40 41 13 40 41 13 40 41 22 50 51 22 50 51 22 50 51 21 52 53 21 52 53 21 52 53 18 52 53 18 52 53 18 52 53</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="204">-81.4759 160.1417 38.378 98.6131 -19.7693 -141.533 179.8317 57.86 -61.4547 -54.5458 -176.5175 64.1678 62.9714 -59.0003 -178.3151 -58.38 -174.8746 64.0783 176.2572 59.7625 -61.2846 58.5876 -57.907 -178.9541 51.8093 -71.0087 173.5857 176.5717 53.7537 -61.6519 -65.7854 171.3966 55.991 62.4441 -177.2507 -55.2816 -175.7357 -55.4305 66.5387 -55.7646 64.5407 -173.4902 -55.6444 -177.3123 66.4441 -175.4752 62.8568 -53.3868 63.8816 -57.7864 -174.0299 -65.6475 174.2898 57.4244 164.9548 44.8921 -71.9733 51.3742 -68.6885 174.4462 -158.9326 80.0944 -38.9595 -35.3404 -156.3133 84.6327 79.0818 -41.8912 -160.9451 58.7608 -62.9454 -179.5217 168.8805 47.1743 -69.4019 -66.1076 172.1862 55.6099 -160.6855 -37.5536 81.1877 84.4069 -152.4612 -33.7199 -41.0219 82.11 -159.1487 -169.9686 -50.518 69.0386 -48.4689 70.9817 -169.4617 79.2387 -161.3108 -41.7541 59.3237 -175.7815 -58.3896 177.0632 -58.042 59.3499 -62.4419 62.4528 179.8448 172.3532 50.4099 -65.6056 55.9839 -65.9595 178.025 -65.9168 172.1399 56.1244 63.8785 -176.325 -56.5054 -176.3373 -56.5408 63.2788 -57.0626 62.7339 -177.4464 -58.6943 179.8957 63.5981 176.1366 54.7266 -61.571 58.6981 -62.7119 -179.0095 59.0097 -62.9354 -179.4513 -175.7933 62.2616 -54.2543 -58.207 179.8479 63.332 -53.7566 68.4029 -175.8473 69.2839 -168.5567 -52.8068 -175.8585 -53.6991 62.0508 55.7341 177.2783 -66.6046 177.4134 -61.0424 55.0747 -66.5927 54.9515 171.0686 139.4431 18.5901 -99.169 16.966 -103.887 138.3539 -101.061 138.086 20.3269 11.1579 132.2584 -109.6847 132.3051 -106.5944 11.4626 -109.0673 12.0332 130.0901 -55.0367 -177.1142 66.9867 66.9893 -55.0883 -170.9874 -177.4689 60.4536 -55.4456 -55.3938 -177.4313 66.3504 66.6773 -55.3603 -171.5785 -177.0167 60.9458 -55.2725 53.4618 175.5095 -68.2883 175.3866 -62.5657 53.6366 -68.5848 53.463 169.6652</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="204">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">318</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">318</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 18915 NPrTT= 94083 LenC2= 16955 LenP2D= 54088.</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= 282 RedAO= T EigKep= 7.24D-04 NBF= 282</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 10 out of a maximum of 318</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="153">0.00144 0.00237 0.00275 0.00329 0.00442 0.00463 0.00477 0.00519 0.00553 0.00574 0.00819 0.01295 0.01417 0.01689 0.01754 0.02168 0.02235 0.02638 0.02895 0.03415 0.03434 0.03579 0.03690 0.03828 0.03873 0.04007 0.04096 0.04172 0.04264 0.04343 0.04633 0.04651 0.04682 0.04741 0.04743 0.04800 0.04812 0.04855 0.04936 0.05005 0.05103 0.05133 0.05283 0.05320 0.05389 0.05400 0.05422 0.05461 0.05539 0.05562 0.05664 0.05702 0.05755 0.05820 0.06288 0.06860 0.06894 0.07005 0.07157 0.07170 0.07233 0.07596 0.07977 0.08069 0.08087 0.08103 0.08185 0.08223 0.08244 0.08453 0.08478 0.08810 0.09944 0.10471 0.11130 0.11337 0.11803 0.12096 0.12786 0.13116 0.13995 0.14457 0.14876 0.15775 0.15941 0.16007 0.16015 0.16052 0.16138 0.16452 0.16506 0.18140 0.18675 0.19088 0.20055 0.20986 0.21291 0.21918 0.23805 0.24203 0.24985 0.26090 0.26330 0.26628 0.26787 0.27104 0.27306 0.27547 0.27830 0.28034 0.28173 0.28370 0.28520 0.28551 0.28609 0.28773 0.28962 0.29039 0.29924 0.30230 0.31413 0.31563 0.31681 0.31779 0.32033 0.32756 0.32860 0.32884 0.32896 0.32924 0.32948 0.32979 0.32994 0.33000 0.33009 0.33025 0.33030 0.33033 0.33047 0.33071 0.33080 0.33197 0.33435 0.33479 0.33640 0.33991 0.34013 0.34104 0.34177 0.34322 0.34464 0.63294 0.95619</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.86248424D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00093840 0.00000056</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000047 0.00000014</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="377">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 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 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204</array>
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                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000099 0.000014 0.005496 0.000938</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">-4.017722e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">3 3 13 5 8 10 23 6 12 24 7 14 25 11 13 19 9 16 20 15 18 26 11 27 28 29 30 15 31 32 17 33 17 34 35 36 37 21 38 39 40 41 22 42 43 44 45 46 47 48 49 22 50 51 52 53</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.2909 1.2873 1.5274 1.5671 1.5788 1.5567 1.1171 1.5436 1.5491 1.1101 1.5648 1.5501 1.1161 1.5444 1.5712 1.5516 1.5744 1.5634 1.5544 1.5449 1.5479 1.1161 1.5528 1.1067 1.1055 1.1102 1.1066 1.5439 1.1075 1.1117 1.5544 1.1041 1.5674 1.1034 1.1062 1.1087 1.1088 1.5486 1.1115 1.1073 1.1026 1.1035 1.5461 1.1091 1.1088 1.1053 1.1018 1.1033 1.1054 1.1033 1.1039 1.5461 1.1078 1.1084 1.1075 1.1102</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="117">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 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="117">1 1 2 5 5 5 8 8 10 4 4 4 6 6 12 5 5 5 7 7 14 6 6 6 11 11 13 4 4 4 9 9 16 8 8 8 15 15 18 4 4 4 11 11 27 7 7 7 10 10 29 5 5 5 15 15 31 3 3 3 7 7 17 6 6 6 17 17 34 9 9 9 12 12 36 8 8 8 21 21 38 13 13 13 14 14 40 9 9 9 22 22 42 7 7 7 44 44 45 8 8 8 47 47 48 16 16 16 22 22 50 18 18 18 21 21 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="117">3 3 3 4 4 4 4 4 4 5 5 5 5 5 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="117">2 13 13 8 10 23 10 23 23 6 12 24 12 24 24 7 14 25 14 25 25 11 13 19 13 19 19 9 16 20 16 20 20 15 18 26 18 26 26 11 27 28 27 28 28 10 29 30 29 30 30 15 31 32 31 32 32 7 17 33 17 33 33 17 34 35 34 35 35 12 36 37 36 37 37 21 38 39 38 39 39 14 40 41 40 41 41 22 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 22 50 51 50 51 51 21 52 53 52 53 53</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="117">124.0429 116.1349 119.7534 112.3518 111.8476 105.7191 114.0323 105.6755 106.4698 108.8252 111.1752 109.1577 111.1446 108.6429 107.8401 113.0542 119.8691 106.0502 104.1124 106.0372 106.842 108.4397 97.9432 113.361 115.4215 111.0895 110.031 107.2145 109.793 111.1195 107.3563 111.98 109.2823 112.225 112.9267 105.492 112.4785 106.6576 106.4203 113.3781 110.1052 109.5199 109.2283 108.13 106.2119 110.582 109.1463 111.0112 109.1979 110.086 106.7206 112.2853 109.7394 108.7338 110.2505 108.9488 106.7106 111.7573 114.0933 103.7387 105.8172 108.8075 112.661 103.9583 112.3388 110.7703 111.735 110.9616 107.1435 111.1338 109.354 110.0901 109.7976 110.0405 106.3058 113.815 108.4442 110.0008 108.7303 108.9142 106.6858 105.3529 109.7904 110.2813 112.196 111.855 107.3817 111.3658 110.2951 108.9909 109.8642 109.9918 106.1972 110.4355 111.2435 112.3717 107.3495 107.4019 107.821 110.7461 111.5436 112.4537 107.0816 107.6188 107.1368 111.8781 109.3085 109.8144 110.0293 109.4093 106.2429 111.1711 110.543 108.8611 110.2869 109.0836 106.7729</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="117">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="203">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 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="203">1 1 1 2 2 2 8 8 8 10 10 10 23 23 23 5 5 5 10 10 10 23 23 23 5 5 5 8 8 8 23 23 23 4 4 4 12 12 12 24 24 24 4 4 4 6 6 6 24 24 24 5 5 5 14 14 14 25 25 25 5 5 5 7 7 7 25 25 25 6 6 6 13 13 13 19 19 19 6 6 6 11 11 11 19 19 19 6 6 6 11 11 11 13 13 13 4 4 4 16 16 16 20 20 20 4 4 4 9 9 9 20 20 20 4 4 4 9 9 9 16 16 16 8 8 8 18 18 18 26 26 26 8 8 8 15 15 15 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 31 31 31 32 32 32 3 3 3 7 7 7 33 33 33 6 6 6 34 34 34 35 35 35 8 8 8 38 38 38 39 39 39 9 9 9 42 42 42 43 43 43 16 16 16 50 50 50 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="203">3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="203">13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="203">7 17 33 7 17 33 6 12 24 6 12 24 6 12 24 9 16 20 9 16 20 9 16 20 11 27 28 11 27 28 11 27 28 7 14 25 7 14 25 7 14 25 15 31 32 15 31 32 15 31 32 11 13 19 11 13 19 11 13 19 17 34 35 17 34 35 17 34 35 10 29 30 10 29 30 10 29 30 3 17 33 3 17 33 3 17 33 44 45 46 44 45 46 44 45 46 15 18 26 15 18 26 15 18 26 21 38 39 21 38 39 21 38 39 47 48 49 47 48 49 47 48 49 12 36 37 12 36 37 12 36 37 22 42 43 22 42 43 22 42 43 7 29 30 7 29 30 7 29 30 9 36 37 9 36 37 9 36 37 14 40 41 14 40 41 14 40 41 13 40 41 13 40 41 13 40 41 22 50 51 22 50 51 22 50 51 21 52 53 21 52 53 21 52 53 18 52 53 18 52 53 18 52</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="203">-80.0637 159.9391 36.996 97.0403 -22.9568 -145.9 177.9122 55.1762 -63.6651 -52.3505 -175.0865 66.0722 63.1271 -59.6089 -178.4502 -56.6638 -172.9857 66.0011 174.734 58.4121 -62.6011 58.1478 -58.1741 -179.1873 52.2933 -70.4113 173.1522 -178.8492 58.4462 -57.9903 -62.725 174.5704 58.1339 58.1333 -178.4997 -57.643 -179.1123 -55.7453 65.1115 -60.613 62.754 -176.3892 -52.704 -175.693 67.9303 -174.0933 62.9177 -53.459 66.9249 -56.064 -172.4408 -60.9563 178.8176 62.9052 167.3545 47.1284 -68.784 54.8278 -65.3983 178.6893 -163.5806 75.4435 -44.3373 -35.9889 -156.9648 83.2544 75.957 -45.0189 -164.7997 56.7928 -63.3525 179.2866 165.4415 45.2961 -72.0648 -68.4174 171.4372 54.0763 -165.8003 -41.0571 80.2422 79.3697 -155.8871 -34.5878 -47.3097 77.4334 -161.2672 -178.227 -59.1309 61.8724 -55.8245 63.2716 -175.725 73.2492 -167.6547 -46.6514 58.1569 -173.4341 -57.6021 176.0776 -55.5133 60.3186 -63.9725 64.4366 -179.7315 170.6085 49.4634 -66.8634 54.376 -66.7691 176.9041 -67.2778 171.5771 55.2503 66.422 -174.4191 -54.0264 -173.7083 -54.5494 65.8433 -54.891 64.268 -175.3393 -57.9875 -179.3631 64.1923 173.3679 51.9923 -64.4523 57.0642 -64.3114 179.244 57.2515 -65.0039 178.7774 -174.4712 63.2734 -52.9453 -58.0254 179.7193 63.5005 -54.6518 65.4626 -177.6844 68.5364 -171.3492 -54.4962 -176.2916 -56.1772 60.6758 54.1725 175.2881 -68.0361 176.8733 -62.0111 54.6647 -66.3378 54.7779 171.4537 143.6353 22.6282 -95.5 20.3564 -100.6507 141.2211 -98.4197 140.5732 22.445 9.3841 128.8059 -110.4451 130.7639 -109.8143 10.9348 -109.7286 9.6932 130.4422 -54.8993 -177.0244 66.7906 66.0861 -56.039 -172.224 -178.0225 59.8524 -56.3326 -54.3035 -177.1371 65.8828 68.2003 -54.6333 -171.6134 -175.2451 61.9213 -55.0589 52.9744 175.9553 -67.0801 174.6858 -62.3333 54.6314 -68.9483 54.0325</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="203">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="4.722685"
                                 y3="1.838467"
                                 z3="-0.285094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="0.692448"
                                 z3="0.0949">
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                                 id="a17"
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                                 y3="-1.603355"
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                                 id="a18"
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                                 x3="-4.606099"
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                                 id="a23"
                                 x3="-1.004763"
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                                 z3="-1.510039">
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                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.157852"
                                 y3="-0.876181"
                                 z3="1.245052">
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                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.091547"
                                 y3="-0.88822"
                                 z3="-1.576504">
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                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.106469"
                                 y3="-0.881833"
                                 z3="-1.404009">
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                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.137022"
                                 y3="1.840535"
                                 z3="0.990401">
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                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.585207"
                                 y3="2.495166"
                                 z3="-0.586022">
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.40775"
                                 y3="1.532356"
                                 z3="-1.662601">
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.908182"
                                 y3="2.450615"
                                 z3="-0.246394">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.51059"
                                 y3="-3.087982"
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.992004"
                                 y3="-2.336075"
                                 z3="-1.351681">
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                           <atom elementType="H"
                                 id="a33"
                                 x3="3.443885"
                                 y3="0.222442"
                                 z3="-1.662701">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.896622"
                                 y3="-3.01267"
                                 z3="-0.807632">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.017985"
                                 y3="-2.491506"
                                 z3="0.875167">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.009979"
                                 y3="-3.01556"
                                 z3="-0.087765">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.480503"
                                 y3="-2.13898"
                                 z3="1.348579">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.998882"
                                 y3="1.617169"
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.630564"
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.229218"
                                 y3="-1.86599"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.989506"
                                 y3="-2.047759"
                                 z3="-1.336802">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.713832"
                                 y3="-0.779525"
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                           </atom>
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                                 id="a46"
                                 x3="2.746542"
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
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                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.829758"
                                 y3="-0.218392"
                                 z3="2.175575">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.081633"
                                 y3="2.560271"
                                 z3="-0.649815">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.72688"
                                 y3="1.9136"
                                 z3="0.955928">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-6.378082"
                                 y3="0.447873"
                                 z3="-0.148614">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.368264"
                                 y3="0.29477"
                                 z3="-1.590454">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a20 a49" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a51" order="S"/>
                           <bond atomRefs2="a21 a50" order="S"/>
                           <bond atomRefs2="a22 a53" order="S"/>
                           <bond atomRefs2="a22 a52" order="S"/>
                        </bondArray>
                        <formula concise="C19H31NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">274.2087999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H31NO2/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20(21)22)19(15,2)12-10-16(14)18/h13-17H,3-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,22,21,18,15,12,14,17,10,16,11,9,5,6,4,13,8,7,3,1,2/E:(21,22)/CRV:21.1,22.1/rA:53O1O1NCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s5;s6;s4;s8;s4;s7s10;s5;s3s7;s6;s9s12;s8;s13s14;s9;s7;s8;s16;s18s21;s4;s5;s6;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7254029 0.1510117 0.1355580</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  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">17  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <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>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.9556 -2.0237 -1.2616</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6189</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-161.3643 -138.0326 -133.1327</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.5107 -6.5007 1.4936</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-17.1877 6.1440 11.0438 -10.5107 -6.5007 1.4936</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-111.0377 -5.2554 -20.7291 -0.1286 -50.1621 -41.2509 15.0603 -0.0690 -2.4388 4.6610</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9275.1429 -1680.2132 -634.3798 -206.8210 -252.0594 -3.3040 -4.1690 -51.2324 -16.0893 -1764.8620 -1503.9361 -377.9292 19.5415 5.4446 9.2599</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 id="a1"
                                 x3="4.682685"
                                 y3="1.907356"
                                 z3="-0.699376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.364434"
                                 y3="0.263877"
                                 z3="0.721331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.57998"
                                 y3="0.726228"
                                 z3="-0.188602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-0.933593"
                                 y3="0.367395"
                                 z3="-0.270318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-0.2167"
                                 y3="-0.94056"
                                 z3="0.21045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
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                                 y3="-0.96482"
                                 z3="-0.366535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="2.065251"
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                                 z3="0.051827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                           </atom>
                           <atom elementType="C"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="1.549896"
                                 z3="-0.486748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-1.01093"
                                 y3="-2.201619"
                                 z3="-0.212096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.40164"
                                 y3="-0.116171"
                                 z3="-0.673124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.143559"
                                 y3="-2.171632"
                                 z3="-0.076829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.489511"
                                 y3="-2.136808"
                                 z3="0.227343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="1.68107"
                                 z3="-0.424261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.574192"
                                 y3="-1.643053"
                                 z3="-0.438422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.686835"
                                 y3="-0.820634"
                                 z3="0.002088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.299946"
                                 y3="0.378825"
                                 z3="1.58238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.49297"
                                 y3="0.586844"
                                 z3="1.778505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.666602"
                                 y3="1.723777"
                                 z3="-0.180465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.359063"
                                 y3="0.417912"
                                 z3="-0.634039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.992664"
                                 y3="0.288614"
                                 z3="-1.383054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.152555"
                                 y3="-0.934531"
                                 z3="1.318711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.101731"
                                 y3="-0.90259"
                                 z3="-1.475114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.048542"
                                 y3="-0.834143"
                                 z3="-1.388673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.073029"
                                 y3="1.829219"
                                 z3="1.127893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.567512"
                                 y3="2.520986"
                                 z3="-0.423628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.357676"
                                 y3="1.515258"
                                 z3="-1.596368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.931766"
                                 y3="2.460287"
                                 z3="-0.202964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.526368"
                                 y3="-3.106019"
                                 z3="0.204906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.967103"
                                 y3="-2.296976"
                                 z3="-1.318794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.316547"
                                 y3="0.142805"
                                 z3="-1.743026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.873939"
                                 y3="-3.060705"
                                 z3="-0.672046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.087041"
                                 y3="-2.463207"
                                 z3="0.988726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.037569"
                                 y3="-3.015916"
                                 z3="-0.167737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.560489"
                                 y3="-2.196496"
                                 z3="1.332294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.951875"
                                 y3="1.651543"
                                 z3="-1.519721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.688442"
                                 y3="2.621605"
                                 z3="-0.050662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.299779"
                                 y3="-1.816301"
                                 z3="0.373499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.973581"
                                 y3="-2.126887"
                                 z3="-1.346275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.876689"
                                 y3="-0.832938"
                                 z3="1.094724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.141656"
                                 y3="-1.747937"
                                 z3="-0.401339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.876814"
                                 y3="1.289537"
                                 z3="1.826483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.345517"
                                 y3="0.437948"
                                 z3="2.129614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.862745"
                                 y3="-0.484011"
                                 z3="1.977363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.070193"
                                 y3="1.554507"
                                 z3="2.105203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.532647"
                                 y3="0.547002"
                                 z3="2.14549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.934745"
                                 y3="-0.213197"
                                 z3="2.295227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.09941"
                                 y3="2.589647"
                                 z3="-0.719198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.870852"
                                 y3="1.89447"
                                 z3="0.895516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-6.437068"
                                 y3="0.447385"
                                 z3="-0.382031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.2905"
                                 y3="0.335608"
                                 z3="-1.73908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a20 a49" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a51" order="S"/>
                           <bond atomRefs2="a21 a50" order="S"/>
                           <bond atomRefs2="a22 a53" order="S"/>
                           <bond atomRefs2="a22 a52" order="S"/>
                        </bondArray>
                        <formula concise="C19H31NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">274.2087999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H31NO2/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20(21)22)19(15,2)12-10-16(14)18/h13-17H,3-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,22,21,18,15,12,14,17,10,16,11,9,5,6,4,13,8,7,3,1,2/E:(21,22)/CRV:21.1,22.1/rA:53O1O1NCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s5;s6;s4;s8;s4;s7s10;s5;s3s7;s6;s9s12;s8;s13s14;s9;s7;s8;s16;s18s21;s4;s5;s6;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7044139 0.1470853 0.1321727</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= 266 267 268 269 270 MxSgAt= 53 MxSgA2= 53.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 18915 NPrTT= 94083 LenC2= 16875 LenP2D= 53726.</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= 282 RedAO= T EigKep= 7.32D-04 NBF= 282</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282</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= 270 270 270 270 270 MxSgAt= 53 MxSgA2= 53.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-945.839185963761</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-945.979217639785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.140031676024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.224461492015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.245243852230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.113037924368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.111423567647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.397651035560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.284613111191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.457703575378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060052539818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.471425959365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013722383987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.471362115225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000063844140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.472578597450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001216482226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.472652063442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000073465992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.472654581662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002518220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.472606129598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000048452063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.472607013659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000884061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.472607065532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.472607185845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000120313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.472607233517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.472607236504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.472607236601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.472607236550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000050</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">-946.472607237</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.424882994912e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.265216427049e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.344505085789e+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">Keep J ints in memory in canonical form, NReq=807737720.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      260612 IEndB=      260612 NGot=   939524096 MDV=   143118829</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   143118829 LenY=   143038864</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  39903 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.55625955e+00 -7.96182117e-01 -4.96337852e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="53">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="53">8 8 7 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 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010441231 0.090507605 -0.030177985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.048748351 -0.043578963 0.069470278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.047783938 -0.036726112 -0.037321785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001972991 0.000570583 0.005070411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001818492 -0.001529854 -0.006268584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002082044 0.001528469 0.004284727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005386059 0.004201537 -0.013521480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001459058 0.002236503 -0.010879281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003698537 -0.004558550 0.003709169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001982076 0.007201605 -0.000446975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003696946 0.007607261 0.001249830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001853879 -0.005294279 0.005242252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012834794 -0.010836653 -0.011880507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004725840 -0.006460146 0.000219008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001080676 -0.003817347 -0.003662045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001836347 0.003537678 0.002106741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010379376 -0.007313231 0.002735916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002143752 -0.001666217 -0.003174944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003350036 -0.005290613 0.007468732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002658436 -0.002107541 0.001961402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003801264 0.006518707 -0.000248656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008788810 -0.000071910 0.001190271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000139087 -0.001235270 0.002087841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000372469 -0.003112516 -0.007541137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000954144 0.002276572 0.004453653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000444955 0.000609229 0.003344406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001108150 -0.000166358 -0.001521650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001240941 -0.000541222 -0.000078439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000268465 -0.003128993 -0.002528329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000101632 0.000411645 0.000986549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001394716 -0.000943137 0.000810462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000355226 0.001870051 -0.002879686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001319726 0.001985794 0.010264756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000433728 -0.001948845 -0.000922424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000631695 0.000740854 0.002150230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001877025 -0.000752860 -0.001112587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000153209 0.000538789 0.001335657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000178955 -0.001856230 -0.002974098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000304200 0.000924113 0.000920211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000969883 0.003384363 -0.002890632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000634459 0.000533624 -0.001674492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000155019 -0.000227690 0.000964578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000052954 -0.002103481 -0.000995651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003357487 0.005475779 -0.000354377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000555411 0.001600104 0.001963611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002785458 -0.003386449 0.001763067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001644443 0.005688693 0.001737152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003083483 0.000454618 0.003047820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001473772 -0.002861264 0.004051494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000513224 0.001120369 -0.000394853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000533001 -0.000119695 0.000425909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001763935 0.000619990 0.000289329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001688545 -0.000509108 -0.001854862</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.090507605</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012660792</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">-946.491210712273</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.491252784189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042071917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.491251068370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001715819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.491253232829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002164459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.491253137036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000095793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.491253348534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000211498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.491253355492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.491253355547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.491253355533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000014</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">-946.491253356</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">9.415615690000e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.217048705739e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.321055027032e+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">Keep J ints in memory in canonical form, NReq=807737720.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      260612 IEndB=      260612 NGot=   939524096 MDV=   143118829</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   143118829 LenY=   143038864</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  39903 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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="282">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="282">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="282">-18.797979 -18.795298 -14.198573 -9.958746 -9.927378 -9.907438 -9.907335 -9.906921 -9.901036 -9.900508 -9.899129 -9.895009 -9.893646 -9.891531 -9.891165 -9.888198 -9.887850 -9.887749 -9.887663 -9.886217 -9.885852 -9.879403 -1.102819 -0.948420 -0.805108 -0.773418 -0.736352 -0.715960 -0.700804 -0.691756 -0.667652 -0.658429 -0.636689 -0.618450 -0.611155 -0.582977 -0.561375 -0.546409 -0.544226 -0.510564 -0.506558 -0.495817 -0.489118 -0.472152 -0.464396 -0.457138 -0.443949 -0.430276 -0.421994 -0.412175 -0.403749 -0.395990 -0.394850 -0.389313 -0.384107 -0.374337 -0.364895 -0.362796 -0.352154 -0.351192 -0.345220 -0.343199 -0.339348 -0.330194 -0.324831 -0.312778 -0.310459 -0.305488 -0.302527 -0.297325 -0.295059 -0.293634 -0.289233 -0.281468 -0.278900 -0.276538 -0.268115 -0.264351 -0.263117 -0.261939 -0.246618 -0.234179 -0.232337 -0.231041 -0.120389 0.049657 0.063414 0.066951 0.072737 0.075148 0.085413 0.087667 0.090040 0.095637 0.105397 0.107319 0.112598 0.115053 0.117950 0.123373 0.124592 0.127836 0.129455 0.136208 0.138537 0.141824 0.144149 0.147958 0.154748 0.158907 0.162916 0.170831 0.171153 0.171976 0.176745 0.179344 0.182741 0.191443 0.192955 0.195057 0.198522 0.203340 0.204350 0.207230 0.209229 0.215521 0.217920 0.222203 0.224526 0.229466 0.234091 0.236863 0.239689 0.244367 0.251687 0.254168 0.260994 0.272147 0.278597 0.284044 0.289947 0.293355 0.300322 0.304664 0.307269 0.318318 0.328390 0.330789 0.338577 0.345106 0.347047 0.350053 0.363685 0.367819 0.369016 0.373042 0.379739 0.385584 0.402993 0.405520 0.414851 0.416384 0.424191 0.433768 0.438128 0.447346 0.456884 0.457815 0.467096 0.471367 0.477955 0.491787 0.496314 0.502819 0.509562 0.515137 0.519626 0.532783 0.538176 0.542229 0.545898 0.556878 0.563808 0.572353 0.582225 0.591439 0.600328 0.608620 0.616110 0.629578 0.642746 0.652639 0.673759 0.700158 0.721124 0.742807 0.754909 0.756553 0.769439 0.801785 0.810022 0.813989 0.834295 0.846586 0.858992 0.873117 0.879683 0.899191 0.918864 0.933404 0.951543 0.952786 0.974619 0.977734 0.987098 0.990749 1.006065 1.015998 1.026250 1.028974 1.043860 1.067603 1.085862 1.090203 1.097097 1.097623 1.104010 1.108304 1.118865 1.128570 1.136912 1.150745 1.162599 1.176159 1.183425 1.186451 1.192510 1.194390 1.203608 1.224102 1.230573 1.253315 1.262868 1.279869 1.295771 1.305096 1.335587 1.347752 1.368115 1.394176 1.440739 1.442842 1.463999 1.513260 1.531444 1.542746 1.650171 1.669034 1.687227 1.729253 22.427564 22.521372 22.584605 22.597519 22.599531 22.610714 22.625858 22.636745 22.660837 22.673650 22.678331 22.689947 22.702270 22.706183 22.712043 22.721003 22.744071 22.768957 22.795281 31.323568 41.476857 41.546357</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="282">29.116563 29.116824 22.047209 15.956040 15.958377 15.959295 15.957034 15.956396 15.957264 15.956975 15.957783 15.956693 15.957835 15.957030 15.956684 15.955479 15.956809 15.958831 15.957453 15.956928 15.957182 15.955506 2.508153 2.834857 1.341502 1.295401 1.416338 1.337063 1.587939 1.390551 1.546044 1.425249 1.468225 1.357588 1.345993 1.820759 1.422612 1.353660 1.358436 1.560166 1.591653 1.635011 1.142037 1.392210 1.405557 1.472639 1.677148 1.682622 1.103569 1.035298 1.045388 1.138989 1.089976 1.108145 1.130714 1.086747 1.072115 1.148863 1.148800 1.138574 1.075632 1.147815 1.155451 1.229381 1.187596 1.218077 1.233851 1.266141 1.258571 1.184687 1.292950 1.309759 1.265831 1.303081 1.258704 1.215977 1.387515 1.995445 1.646730 1.221879 2.149006 1.537613 1.947771 2.208543 2.779665 2.281663 1.123122 1.134865 1.221237 1.119223 1.260731 1.418945 1.155131 1.166846 1.060826 1.257855 1.085997 1.086518 1.125585 1.174552 1.329305 1.195031 1.259293 1.379069 1.260836 1.151734 1.160189 1.184605 1.326511 1.228525 1.431766 1.427389 1.347960 1.375231 1.405133 1.208289 1.387854 1.618029 1.302806 1.197872 1.222911 1.494507 1.445499 1.379871 1.670926 1.600362 1.693730 1.301673 1.506751 1.502605 1.388965 1.531384 1.433528 1.447960 1.489584 1.506385 1.583917 1.728401 1.490887 1.790753 1.417732 1.620772 1.580527 1.541481 1.716989 1.499573 1.606436 1.921582 1.911754 1.707503 1.827249 1.916380 2.112397 1.916006 1.869055 2.125375 2.127972 1.993990 2.178081 2.200731 2.539666 1.940735 2.103930 2.187837 2.599863 2.416961 1.899992 1.936782 2.159447 2.163409 2.359165 2.123250 1.786627 2.255594 2.283966 2.119534 2.233003 2.058751 2.107125 2.196617 2.116762 2.131953 2.014348 2.027742 2.168826 1.973939 2.213216 1.989512 2.156057 2.275492 2.092822 2.119490 2.121998 2.129870 2.237157 2.113426 2.095738 2.350959 2.175788 2.181378 2.256389 2.241932 2.155821 2.299148 2.826462 2.811826 2.657856 2.893731 2.566580 2.922757 2.915105 2.863428 2.982736 2.837989 2.935688 3.037949 3.001633 2.995897 3.095385 3.071502 2.801075 3.072803 2.806148 2.860556 2.929193 2.821279 2.667244 2.753603 2.739914 2.642691 2.777446 2.780245 2.732084 2.744546 2.728880 2.747367 2.857507 2.759692 2.834278 2.719376 2.780532 2.740324 2.816085 2.808403 2.746315 2.868109 2.941313 2.987952 3.253387 2.995270 2.925149 3.225012 2.999070 3.257278 3.059529 3.128002 3.486047 3.442431 4.591806 5.225146 57.422310 57.420767 57.417770 57.406382 57.412649 57.414213 57.407188 57.402077 57.406069 57.394562 57.389865 57.374869 57.380222 57.376642 57.389675 57.389555 57.402547 57.395734 57.403191 80.069106 105.848386 105.839754</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.415615690000D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6892.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-27T14:03:50.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="282">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="282">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|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|52  H  1S|2S|53  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="282">1.13260 0.85893 0.98192 0.90796 1.22516 0.94781 1.17597 0.39599 0.19004 0.37173 1.13259 0.85892 0.98140 0.90966 1.10482 1.25307 0.99336 0.32361 0.37276 0.25931 1.15955 0.83053 0.90522 0.56203 1.00483 0.98395 0.97890 0.21581 0.09625 0.16925 1.17434 0.81391 0.71626 0.61910 0.86645 0.85851 0.88507 0.01177 0.04885 0.16841 1.17429 0.81391 0.71797 0.58619 0.86541 0.86806 0.89469 0.02361 0.04292 0.08506 1.17433 0.81389 0.71570 0.63731 0.87956 0.84706 0.89072 0.05407 0.03576 0.12793 1.17437 0.81386 0.72384 0.50824 0.82124 0.88746 0.86652 -0.05990 -0.00408 -0.15706 1.17435 0.81384 0.71410 0.57232 0.86118 0.86364 0.85287 -0.03250 -0.06925 -0.20531 1.17432 0.81401 0.71946 0.57245 0.86773 0.86279 0.88763 -0.01311 0.01122 0.13859 1.17424 0.81410 0.71633 0.66871 0.86620 0.89314 0.91472 0.08492 0.18731 0.21411 1.17427 0.81408 0.71960 0.66027 0.87441 0.89291 0.90370 0.11787 0.16455 0.23409 1.17426 0.81411 0.71941 0.65885 0.87668 0.88986 0.90417 0.08881 0.18205 0.22099 1.17442 0.81381 0.73421 0.64033 0.81067 0.86943 0.89544 0.04374 0.04789 0.20516 1.17425 0.81416 0.72007 0.64721 0.84788 0.90222 0.92400 0.07909 0.17104 0.28184 1.17426 0.81411 0.71838 0.66039 0.87474 0.89100 0.90568 0.11254 0.15959 0.19687 1.17428 0.81410 0.72058 0.65875 0.87413 0.89282 0.90006 0.07994 0.17806 0.23826 1.17425 0.81418 0.71865 0.64024 0.89955 0.83533 0.94082 0.13364 0.09231 0.21839 1.17426 0.81414 0.72021 0.64809 0.87344 0.89244 0.90414 0.12003 0.14498 0.19399 1.17416 0.81421 0.71881 0.74385 0.93722 0.93344 0.87059 0.24543 0.26759 0.14353 1.17417 0.81418 0.71899 0.74694 0.92872 0.92540 0.88147 0.26330 0.25922 0.16830 1.17427 0.81420 0.72056 0.63371 0.86778 0.88721 0.91168 0.08517 0.13280 0.20659 1.17428 0.81422 0.72283 0.61777 0.89969 0.86081 0.90270 0.16459 0.06211 0.19399 0.51406 0.26911 0.51615 0.25515 0.51347 0.25919 0.51375 0.28759 0.51758 0.25720 0.51677 0.25980 0.51598 0.27613 0.51358 0.24934 0.51787 0.26591 0.51590 0.27502 0.50755 0.21584 0.51778 0.26161 0.51691 0.24673 0.51574 0.28656 0.51639 0.27476 0.51642 0.27514 0.51808 0.26815 0.50607 0.23648 0.51638 0.25780 0.51641 0.28348 0.51608 0.28859 0.51334 0.24743 0.51566 0.24861 0.51420 0.23548 0.51667 0.25799 0.51671 0.25514 0.51805 0.26063 0.51576 0.28712 0.51637 0.27705 0.51650 0.28001 0.51511 0.29014</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="53">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="53">O O N 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 H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="53">-0.188116 -0.189508 0.093673 -0.162675 -0.072112 -0.176332 0.425504 0.454768 -0.035105 -0.533779 -0.555740 -0.529191 -0.235084 -0.561758 -0.507540 -0.530975 -0.467356 -0.485714 -0.848841 -0.880685 -0.433960 -0.413004 0.216829 0.228695 0.227344 0.198661 0.225227 0.223420 0.207895 0.237084 0.216216 0.209079 0.276611 0.220615 0.236361 0.197700 0.208851 0.208442 0.213768 0.257452 0.225826 0.200113 0.195334 0.239228 0.235722 0.250322 0.225340 0.228144 0.221316 0.197116 0.206575 0.203496 0.194749</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="53">O O N 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 H H H H H</array>
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               <property>
                  <module cmlx:templateRef="l716.dipole">
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.68387821e+00 -9.07646963e-01 -3.39179625e-01</array>
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               <property dictRef="cc:forces">
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               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9619.7186 -1711.9957 -653.0331 -257.6523 -144.2495 -15.3056 13.7742 -2.5972 -3.1727 -1806.6839 -1538.0395 -390.0200 41.1287 28.8644 -0.7443</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-946.4912534</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.14E-9</scalar>
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               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">153</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H31NO2)]</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="4.68269"
                        y3="1.90736"
                        z3="-0.69938"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.36443"
                        y3="0.26388"
                        z3="0.72133"/>
                  <atom elementType="N"
                        id="a3"
                        x3="4.57998"
                        y3="0.72623"
                        z3="-0.1886"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.93359"
                        y3="0.3674"
                        z3="-0.27032"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.2167"
                        y3="-0.94056"
                        z3="0.21045"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.21478"
                        y3="-0.96482"
                        z3="-0.36654"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.06525"
                        y3="0.28022"
                        z3="0.05183"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.42822"
                        y3="0.45194"
                        z3="0.23129"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.16478"
                        y3="-0.84271"
                        z3="-0.27867"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.08861"
                        y3="1.63791"
                        z3="0.03793"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.37024"
                        y3="1.5499"
                        z3="-0.48675"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.01093"
                        y3="-2.20162"
                        z3="-0.2121"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.40164"
                        y3="-0.11617"
                        z3="-0.67312"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.14356"
                        y3="-2.17163"
                        z3="-0.07683"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.48951"
                        y3="-2.13681"
                        z3="0.22734"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.13792"
                        y3="1.68107"
                        z3="-0.42426"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.57419"
                        y3="-1.64305"
                        z3="-0.43842"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.68684"
                        y3="-0.82063"
                        z3="0.00209"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.29995"
                        y3="0.37883"
                        z3="1.58238"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.49297"
                        y3="0.58684"
                        z3="1.77851"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.6666"
                        y3="1.72378"
                        z3="-0.18047"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.35906"
                        y3="0.41791"
                        z3="-0.63404"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.99266"
                        y3="0.28861"
                        z3="-1.38305"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.15256"
                        y3="-0.93453"
                        z3="1.31871"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.10173"
                        y3="-0.90259"
                        z3="-1.47511"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.04854"
                        y3="-0.83414"
                        z3="-1.38867"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.07303"
                        y3="1.82922"
                        z3="1.12789"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.56751"
                        y3="2.52099"
                        z3="-0.42363"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.35768"
                        y3="1.51526"
                        z3="-1.59637"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.93177"
                        y3="2.46029"
                        z3="-0.20296"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.52637"
                        y3="-3.10602"
                        z3="0.20491"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.9671"
                        y3="-2.29698"
                        z3="-1.31879"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.31655"
                        y3="0.14281"
                        z3="-1.74303"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.87394"
                        y3="-3.06071"
                        z3="-0.67205"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.08704"
                        y3="-2.46321"
                        z3="0.98873"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.03757"
                        y3="-3.01592"
                        z3="-0.16774"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.56049"
                        y3="-2.1965"
                        z3="1.33229"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.95188"
                        y3="1.65154"
                        z3="-1.51972"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.68844"
                        y3="2.62161"
                        z3="-0.05066"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.29978"
                        y3="-1.8163"
                        z3="0.3735"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.97358"
                        y3="-2.12689"
                        z3="-1.34628"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.87669"
                        y3="-0.83294"
                        z3="1.09472"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.14166"
                        y3="-1.74794"
                        z3="-0.40134"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.87681"
                        y3="1.28954"
                        z3="1.82648"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.34552"
                        y3="0.43795"
                        z3="2.12961"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.86275"
                        y3="-0.48401"
                        z3="1.97736"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.07019"
                        y3="1.55451"
                        z3="2.1052"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.53265"
                        y3="0.5470"
                        z3="2.14549"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.93475"
                        y3="-0.2132"
                        z3="2.29523"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.09941"
                        y3="2.58965"
                        z3="-0.7192"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.87085"
                        y3="1.89447"
                        z3="0.89552"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-6.43707"
                        y3="0.44739"
                        z3="-0.38203"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-5.2905"
                        y3="0.33561"
                        z3="-1.73908"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a21 a50" order="S"/>
                  <bond atomRefs2="a22 a53" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
               </bondArray>
               <formula concise="C19H31NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">274.2087999999998</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/C19H31NO2/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20(21)22)19(15,2)12-10-16(14)18/h13-17H,3-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,22,21,18,15,12,14,17,10,16,11,9,5,6,4,13,8,7,3,1,2/E:(21,22)/CRV:21.1,22.1/rA:53O1O1NCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s5;s6;s4;s8;s4;s7s10;s5;s3s7;s6;s9s12;s8;s13s14;s9;s7;s8;s16;s18s21;s4;s5;s6;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;/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-29544.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=000248417-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">000248417</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">16 16 14 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 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">0 0 2 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 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000103 0.000027 0.006428 0.001562</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">-5.145806e-07</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">2007.9408597040</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">282</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">652</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">282</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">84</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">84</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H31NO2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.712562"
                                 y3="-1.899826"
                                 z3="-0.702631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.39365"
                                 y3="-0.249527"
                                 z3="0.710466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.609715"
                                 y3="-0.716198"
                                 z3="-0.197707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.903745"
                                 y3="-0.356891"
                                 z3="-0.28478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.186954"
                                 y3="0.953285"
                                 z3="0.190053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.244903"
                                 y3="0.974495"
                                 z3="-0.386108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.094902"
                                 y3="-0.268619"
                                 z3="0.038894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.398714"
                                 y3="-0.43874"
                                 z3="0.216257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.134726"
                                 y3="0.853512"
                                 z3="-0.300504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.059173"
                                 y3="-1.626015"
                                 z3="0.03023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.40004"
                                 y3="-1.540803"
                                 z3="-0.493919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.980703"
                                 y3="2.212389"
                                 z3="-0.239174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.431828"
                                 y3="0.124009"
                                 z3="-0.687113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.173692"
                                 y3="2.182562"
                                 z3="-0.101701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.459581"
                                 y3="2.149963"
                                 z3="0.19961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.108189"
                                 y3="-1.670953"
                                 z3="-0.433737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.604475"
                                 y3="1.651993"
                                 z3="-0.459769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.656971"
                                 y3="0.833053"
                                 z3="-0.020641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.328582"
                                 y3="-0.359774"
                                 z3="1.570064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.464495"
                                 y3="-0.566069"
                                 z3="1.764072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.637032"
                                 y3="-1.712223"
                                 z3="-0.190734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.328985"
                                 y3="-0.408482"
                                 z3="-0.651141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.962077"
                                 y3="-0.283544"
                                 z3="-1.397927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.123533"
                                 y3="0.952667"
                                 z3="1.298372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.132571"
                                 y3="0.906862"
                                 z3="-1.494443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.017769"
                                 y3="0.839499"
                                 z3="-1.41038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.044331"
                                 y3="-1.811996"
                                 z3="1.121126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.537914"
                                 y3="-2.511265"
                                 z3="-0.427316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.388202"
                                 y3="-1.511591"
                                 z3="-1.603703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.961229"
                                 y3="-2.449885"
                                 z3="-0.205318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.496267"
                                 y3="3.118741"
                                 z3="0.173716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.936138"
                                 y3="2.302325"
                                 z3="-1.346296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.347391"
                                 y3="-0.140183"
                                 z3="-1.755791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.904605"
                                 y3="3.068756"
                                 z3="-0.701435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.116526"
                                 y3="2.479354"
                                 z3="0.962378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.007238"
                                 y3="3.027216"
                                 z3="-0.200123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.531271"
                                 y3="2.215066"
                                 z3="1.30421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.92142"
                                 y3="-1.646814"
                                 z3="-1.529206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.659103"
                                 y3="-2.609721"
                                 z3="-0.055248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.32956"
                                 y3="1.829095"
                                 z3="0.351769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.004535"
                                 y3="2.131317"
                                 z3="-1.369717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.847536"
                                 y3="0.850731"
                                 z3="1.071798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.111378"
                                 y3="1.758444"
                                 z3="-0.428895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.905143"
                                 y3="-1.269373"
                                 z3="1.818995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.373786"
                                 y3="-0.416068"
                                 z3="2.116957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.891263"
                                 y3="0.504894"
                                 z3="1.96119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.042088"
                                 y3="-1.53219"
                                 z3="2.095775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.504405"
                                 y3="-0.524267"
                                 z3="2.130179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.906477"
                                 y3="0.236401"
                                 z3="2.27724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.069629"
                                 y3="-2.580649"
                                 z3="-0.725508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.842012"
                                 y3="-1.877619"
                                 z3="0.885936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="6.407159"
                                 y3="-0.436551"
                                 z3="-0.399697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.259687"
                                 y3="-0.331595"
                                 z3="-1.756527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a20 a49" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a51" order="S"/>
                           <bond atomRefs2="a21 a50" order="S"/>
                           <bond atomRefs2="a22 a53" order="S"/>
                           <bond atomRefs2="a22 a52" order="S"/>
                        </bondArray>
                        <formula concise="C19H31NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">274.2087999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H31NO2/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20(21)22)19(15,2)12-10-16(14)18/h13-17H,3-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,22,21,18,15,12,14,17,10,16,11,9,5,6,4,13,8,7,3,1,2/E:(21,22)/CRV:21.1,22.1/rA:53O1O1NCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s5;s6;s4;s8;s4;s7s10;s5;s3s7;s6;s9s12;s8;s13s14;s9;s7;s8;s16;s18s21;s4;s5;s6;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7044139 0.1470853 0.1321727</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= 18915 NPrTT= 94083 LenC2= 16875 LenP2D= 53726.</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= 282 RedAO= T EigKep= 7.32D-04 NBF= 282</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282</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= 270 270 270 270 270 MxSgAt= 53 MxSgA2= 53.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-945.854894342985</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.003403699984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.148509356999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.266625644206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.263221944222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.089738956496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.176886687710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.410992077302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.321253120806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.408364673490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002627403812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.454076705782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045712032292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.490425839257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036349133475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.490482995380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000057156122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.491037141035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000554145656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.491075625826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038484790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.491254070374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000178444548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.491254666018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000595644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.491254281350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000384668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.491254580860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000299510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.491254932146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000351285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.491254938276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.491254938597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.491254938665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.491254938672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-946.491254939</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.415615667232e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.217048715805e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.321055034439e+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">Keep J ints in memory in canonical form, NReq=807738196.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      261088 IEndB=      261088 NGot=   939524096 MDV=   143118353</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   143118353 LenY=   143038388</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  39903 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     54 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 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="9">Keep J ints in memory in canonical form, NReq=807492425.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 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= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</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="14">There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 2.50D+02 5.91D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 159 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 9.14D+01 3.18D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 3.48D-01 5.31D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 1.62D-04 8.96D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 1.64D-08 9.02D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 1.52D-12 1.46D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 8.40D-16 1.61D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 711 with 162 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 208.22 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">257.252 -0.512 200.279 -4.278 3.898 167.125</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">358.983 -6.368 368.027 -21.153 36.973 346.106</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">PT7564.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-27T14:35:38.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="84">-18.79798 -18.79530 -14.19857 -9.95875 -9.92738 -9.90744 -9.90733 -9.90692 -9.90104 -9.90051 -9.89913 -9.89501 -9.89365 -9.89153 -9.89116 -9.88820 -9.88785 -9.88775 -9.88766 -9.88622 -9.88585 -9.87940 -1.10282 -0.94842 -0.80511 -0.77342 -0.73635 -0.71596 -0.70080 -0.69176 -0.66765 -0.65843 -0.63669 -0.61845 -0.61116 -0.58298 -0.56138 -0.54641 -0.54423 -0.51056 -0.50656 -0.49582 -0.48912 -0.47215 -0.46440 -0.45714 -0.44395 -0.43028 -0.42199 -0.41217 -0.40375 -0.39599 -0.39485 -0.38931 -0.38411 -0.37434 -0.36489 -0.36280 -0.35215 -0.35119 -0.34522 -0.34320 -0.33935 -0.33019 -0.32483 -0.31278 -0.31046 -0.30549 -0.30253 -0.29733 -0.29506 -0.29363 -0.28923 -0.28147 -0.27890 -0.27654 -0.26812 -0.26435 -0.26312 -0.26194 -0.24662 -0.23418 -0.23234 -0.23104</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="198">-0.12039 0.04966 0.06341 0.06695 0.07274 0.07515 0.08541 0.08767 0.09004 0.09564 0.10540 0.10732 0.11260 0.11505 0.11795 0.12337 0.12459 0.12784 0.12946 0.13621 0.13854 0.14182 0.14415 0.14796 0.15475 0.15891 0.16292 0.17083 0.17115 0.17198 0.17675 0.17934 0.18274 0.19144 0.19295 0.19506 0.19852 0.20334 0.20435 0.20723 0.20923 0.21552 0.21792 0.22220 0.22453 0.22947 0.23409 0.23686 0.23969 0.24437 0.25169 0.25417 0.26099 0.27215 0.27860 0.28404 0.28995 0.29335 0.30032 0.30466 0.30727 0.31832 0.32839 0.33079 0.33858 0.34511 0.34705 0.35005 0.36369 0.36782 0.36902 0.37304 0.37974 0.38558 0.40299 0.40552 0.41485 0.41638 0.42419 0.43377 0.43813 0.44735 0.45688 0.45781 0.46710 0.47137 0.47795 0.49179 0.49631 0.50282 0.50956 0.51514 0.51963 0.53278 0.53817 0.54223 0.54590 0.55688 0.56381 0.57235 0.58222 0.59144 0.60033 0.60862 0.61611 0.62958 0.64275 0.65264 0.67376 0.70016 0.72112 0.74281 0.75491 0.75655 0.76944 0.80178 0.81002 0.81399 0.83430 0.84659 0.85899 0.87312 0.87968 0.89919 0.91886 0.93340 0.95154 0.95279 0.97462 0.97773 0.98710 0.99075 1.00606 1.01600 1.02625 1.02897 1.04386 1.06760 1.08586 1.09020 1.09710 1.09762 1.10401 1.10830 1.11886 1.12857 1.13691 1.15074 1.16260 1.17616 1.18342 1.18645 1.19251 1.19439 1.20361 1.22410 1.23057 1.25332 1.26287 1.27987 1.29577 1.30510 1.33559 1.34775 1.36811 1.39418 1.44074 1.44284 1.46400 1.51326 1.53144 1.54275 1.65017 1.66904 1.68723 1.72925 22.42756 22.52137 22.58461 22.59752 22.59953 22.61071 22.62586 22.63674 22.66084 22.67365 22.67833 22.68995 22.70227 22.70618 22.71204 22.72100 22.74407 22.76896 22.79528 31.32357 41.47686 41.54636</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="53">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="53">O O N 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 H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="53">-0.207838 -0.210202 0.085718 -0.114951 -0.115706 -0.137938 0.391872 0.420271 -0.015408 -0.540191 -0.524822 -0.503457 -0.205014 -0.555465 -0.496337 -0.514776 -0.461781 -0.479843 -0.823506 -0.866118 -0.423839 -0.406172 0.186197 0.235921 0.213599 0.182009 0.222517 0.222106 0.198565 0.236957 0.215015 0.199017 0.284222 0.220343 0.234288 0.192654 0.207747 0.199878 0.208974 0.261177 0.223707 0.198112 0.191106 0.235697 0.232813 0.243096 0.220823 0.224836 0.221001 0.195845 0.204815 0.202941 0.189525</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O N 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="22">-0.207838 -0.210202 0.085718 0.071247 0.120215 0.075661 0.391872 0.420271 0.166601 -0.095567 -0.089300 -0.089425 0.079208 -0.100835 -0.095937 -0.105924 0.023103 -0.090625 -0.111900 -0.199458 -0.023179 -0.013706</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.68350067e+00 9.06251791e-01 -3.44720995e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.57252343e+02 -5.12243715e-01 2.00279242e+02 -4.27766026e+00 3.89804307e+00 1.67125056e+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">-12.7282 -4.6849 0.0004 0.0006 0.0007 4.5815 39.2878 46.3377 62.6651</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="153">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="153">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="153">39.1560 46.3035 62.6458 89.3061 100.5475 129.5425 149.0188 166.8223 179.7982 203.9527 211.7554 229.0183 251.1666 260.5430 271.0946 278.9396 297.2337 314.2604 320.5780 333.0155 350.3374 382.1041 400.5109 409.1120 420.1709 431.0069 440.3378 472.0957 501.7539 505.7013 527.4972 539.1208 560.0608 587.8076 639.9132 658.9464 704.5703 714.0040 734.3831 791.7891 801.4643 817.2640 823.5800 836.3901 842.4545 852.9523 876.4578 895.9326 914.6057 916.3214 927.8399 941.7043 956.6215 960.6893 977.3575 990.9415 1000.3377 1002.1719 1009.0997 1029.1884 1041.9097 1044.1467 1061.7221 1075.5213 1080.3632 1089.0052 1100.8138 1110.4270 1121.7377 1124.0537 1127.4519 1137.8082 1155.2332 1164.4105 1171.7032 1185.7344 1192.9438 1204.4626 1209.0118 1221.0334 1224.9297 1244.1153 1244.9799 1251.1246 1258.4063 1262.2525 1266.6424 1279.7014 1287.3370 1289.3818 1301.1702 1303.8627 1310.3072 1319.1555 1323.3187 1329.1479 1331.6821 1333.2307 1337.7059 1340.2198 1342.5526 1351.6325 1352.3009 1357.3029 1365.7646 1391.3838 1403.9110 1415.8551 1458.1757 1459.9014 1461.4201 1465.0979 1465.9222 1468.9130 1471.1252 1474.4922 1482.2193 1482.7945 1490.3458 1492.5251 1497.0369 1499.3636 2896.2690 2906.4036 2909.2017 2946.3658 2948.0749 2961.3579 2963.8172 2964.9802 2969.8362 2971.7946 2973.1919 2986.0527 2990.9284 2995.1858 2999.7879 3012.5330 3016.8664 3019.1369 3023.6164 3024.4793 3026.5766 3033.2361 3038.0152 3044.8573 3047.6690 3062.0688 3073.8645 3082.0229 3086.8773 3093.0069 3099.8789</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="153">4.1784 6.6429 5.5466 3.1381 4.9586 2.2156 1.6476 2.7260 2.2849 2.2661 2.7300 1.5753 2.5657 1.6069 2.2587 2.2875 2.7638 2.9365 2.5738 2.1462 2.5424 3.2904 3.1433 2.4895 3.6977 3.2829 3.9226 2.3276 3.5849 2.4124 2.5084 1.9575 2.7103 2.8564 3.1992 3.1268 5.2616 2.8769 2.9240 1.7714 2.2607 2.4209 1.8180 1.8914 1.9376 2.1672 1.9159 1.6852 2.2065 2.0895 1.8740 2.1220 1.6787 2.2331 1.8603 2.1689 1.9745 1.9902 1.7892 1.7763 1.8560 2.5571 2.0708 2.1538 2.0579 1.8532 1.6563 1.5343 2.3648 1.9954 1.9817 1.7786 1.7383 1.8369 1.7800 2.4971 2.0680 1.6774 1.2716 2.4329 1.7320 1.3352 1.5561 1.4693 1.5605 1.3503 1.3191 1.7673 1.4021 1.3311 1.2775 1.6008 1.4550 1.4027 1.4497 1.4225 1.3543 1.3768 1.4611 1.4689 1.4495 1.5648 1.4083 1.4317 1.4824 1.2108 1.1970 3.3800 1.0808 1.0874 1.0896 1.0893 1.0789 1.0879 1.0809 1.0797 1.0874 1.0853 1.0621 1.0798 1.0575 1.0606 1.0816 1.0805 1.0804 1.0643 1.0629 1.0610 1.0635 1.0618 1.0629 1.0786 1.0631 1.0557 1.0428 1.0415 1.0610 1.0984 1.0967 1.0952 1.0997 1.0646 1.1012 1.0957 1.1024 1.1004 1.0862 1.0998 1.0972 1.0975 1.0967 1.1022 1.0988</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="153">0.0038 0.0084 0.0128 0.0147 0.0295 0.0219 0.0216 0.0447 0.0435 0.0555 0.0721 0.0487 0.0954 0.0643 0.0978 0.1049 0.1439 0.1709 0.1558 0.1402 0.1838 0.2831 0.2971 0.2455 0.3846 0.3593 0.4481 0.3056 0.5317 0.3635 0.4112 0.3352 0.5009 0.5815 0.7718 0.7999 1.5389 0.8641 0.9291 0.6543 0.8556 0.9527 0.7265 0.7796 0.8102 0.9289 0.8671 0.7970 1.0875 1.0337 0.9505 1.1087 0.9051 1.2143 1.0470 1.2548 1.1641 1.1777 1.0734 1.1086 1.1871 1.6426 1.3753 1.4679 1.4152 1.2949 1.1826 1.1147 1.7532 1.4854 1.4842 1.3566 1.3669 1.4674 1.4398 2.0685 1.7340 1.4337 1.0951 2.1371 1.5312 1.2176 1.4210 1.3551 1.4560 1.2676 1.2469 1.7052 1.3691 1.3038 1.2743 1.6034 1.4718 1.4381 1.4958 1.4806 1.4150 1.4419 1.5404 1.5546 1.5393 1.6843 1.5174 1.5540 1.6292 1.3811 1.3901 3.9921 1.3540 1.3655 1.3711 1.3776 1.3660 1.3830 1.3783 1.3831 1.4075 1.4059 1.3900 1.4173 1.3963 1.4048 5.3455 5.3778 5.3874 5.4439 5.4425 5.4821 5.5040 5.4999 5.5233 5.6125 5.5370 5.5462 5.4961 5.5049 5.6252 5.8732 5.8812 5.8816 5.9233 5.7376 5.9430 5.9398 5.9946 6.0107 5.9443 6.0759 6.1080 6.1421 6.1569 6.2126 6.2210</array>
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               <property>
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                        y3="-0.116171"
                        z3="-0.673124"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.143559"
                        y3="-2.171632"
                        z3="-0.076829"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.489511"
                        y3="-2.136808"
                        z3="0.227343"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.137924"
                        y3="1.68107"
                        z3="-0.424261"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.574192"
                        y3="-1.643053"
                        z3="-0.438422"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.686835"
                        y3="-0.820634"
                        z3="0.002088"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.299946"
                        y3="0.378825"
                        z3="1.58238"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.49297"
                        y3="0.586844"
                        z3="1.778505"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.666602"
                        y3="1.723777"
                        z3="-0.180465"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.359063"
                        y3="0.417912"
                        z3="-0.634039"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.992664"
                        y3="0.288614"
                        z3="-1.383054"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.152555"
                        y3="-0.934531"
                        z3="1.318711"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.101731"
                        y3="-0.90259"
                        z3="-1.475114"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.048542"
                        y3="-0.834143"
                        z3="-1.388673"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.073029"
                        y3="1.829219"
                        z3="1.127893"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.567512"
                        y3="2.520986"
                        z3="-0.423628"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.357676"
                        y3="1.515258"
                        z3="-1.596368"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.931766"
                        y3="2.460287"
                        z3="-0.202964"/>
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                        id="a31"
                        x3="-0.526368"
                        y3="-3.106019"
                        z3="0.204906"/>
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                        id="a32"
                        x3="-0.967103"
                        y3="-2.296976"
                        z3="-1.318794"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.316547"
                        y3="0.142805"
                        z3="-1.743026"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.873939"
                        y3="-3.060705"
                        z3="-0.672046"/>
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                        id="a35"
                        x3="2.087041"
                        y3="-2.463207"
                        z3="0.988726"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.037569"
                        y3="-3.015916"
                        z3="-0.167737"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.560489"
                        y3="-2.196496"
                        z3="1.332294"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.951875"
                        y3="1.651543"
                        z3="-1.519721"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.688442"
                        y3="2.621605"
                        z3="-0.050662"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.299779"
                        y3="-1.816301"
                        z3="0.373499"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.973581"
                        y3="-2.126887"
                        z3="-1.346275"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.876689"
                        y3="-0.832938"
                        z3="1.094724"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.141656"
                        y3="-1.747937"
                        z3="-0.401339"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.876814"
                        y3="1.289537"
                        z3="1.826483"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.345517"
                        y3="0.437948"
                        z3="2.129614"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.862745"
                        y3="-0.484011"
                        z3="1.977363"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.070193"
                        y3="1.554507"
                        z3="2.105203"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.532647"
                        y3="0.547002"
                        z3="2.14549"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.934745"
                        y3="-0.213197"
                        z3="2.295227"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.09941"
                        y3="2.589647"
                        z3="-0.719198"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.870852"
                        y3="1.89447"
                        z3="0.895516"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-6.437068"
                        y3="0.447385"
                        z3="-0.382031"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-5.2905"
                        y3="0.335608"
                        z3="-1.73908"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a21 a50" order="S"/>
                  <bond atomRefs2="a22 a53" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">274.2087999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H31NO2/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20(21)22)19(15,2)12-10-16(14)18/h13-17H,3-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,22,21,18,15,12,14,17,10,16,11,9,5,6,4,13,8,7,3,1,2/E:(21,22)/CRV:21.1,22.1/rA:53O1O1NCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s5;s6;s4;s8;s4;s7s10;s5;s3s7;s6;s9s12;s8;s13s14;s9;s7;s8;s16;s18s21;s4;s5;s6;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
